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Medicinal module

• Adenosine A3 receptor inhibition
The adenosine A3 receptors are G-protein-coupled receptors that are involved in neuromodulation. In paritcular, A3 receptors play role in pathophysiological pathways during hypoxic stress and other cellular damage. The activation of receptor results in general hypotension and mast-cells degranulation. Selective antagonists are used in clinical practice as anti-inflammatory, neuroprotective and antiasthmatic agents. The inhibition values (Ki) of substances were translated to the logarithmic scale to reduce the range of the data.

• Caspase-3 inhibition #1
Aspartate-specific cysteinyl proteases or caspases have been identified as being key mediators of apoptosis, necrosis and inflammation of mammalian cells. Failure of apoptosis is responsible for a variety of diseases for example tumour development, brain ischemia, myocardial infraction, Huntington`s disease, and Alzheimer`s disease and autoimmune diseases. The inhibition values (IC50) were translated to the logarithmic scale to reduce the range of the data.

• Ca channel blockers
Opening of the L-type voltage dependent calcium channels causes influx of extracellular Ca2+. This process is responsible for the regulation of many physiological functions, including smooth and cardiac muscle contraction. Calcium channel antagonists (1,4-dihydropyridine derivatives) are used for treatment of cardiovascular diseases such as hypertension and spastic smooth muscle disorders. The IC50 values of tested substances were translated to the logarithmic scale to reduce the range of the data.

• Blood-brain barrier penetration
The blood-brain barrier (BBB) is a complex membranous system of brain tissue. In drug discovery and development, the determination of BBB permeation is crucial to design new potential candidates for central nervous system and to avoid undesirable side effects of compounds acting in peripheral tissue. The blood-brain distribution is expressed as the ratio of the steady state molar concentration of a compound in the brain and in the blood: BB=Cbrain/Cblood Permeation constants of test substances were translanted to logarithmic scale (logBB) to reduce the range of the data.

• Rat blood-brain barrier penetration
The blood-brain barrier (BBB) is a complex membranous system of brain tissue. In drug discovery and development, the determination of BBB permeation is crucial to design new potential candidates for central nervous system and to avoid undesirable side effects of compounds acting in peripheral tissue. The blood-brain distribution is expressed as the ratio of the steady state molar concentration of a compound in the brain and in the blood: BB=Cbrain/Cblood Permeation constants of test substances were translanted to logarithmic scale (logBB) to reduce the range of the data.

• Permeability caco-2 cell monolayer
Caco-2 cells are derived from human epithelial colon adenocarcinoma and retain many morphological and functional properties of the intestinal enterocytes. Caco-2 cell monolayer assay provides information about the drug absorption potential at near physiological conditions. Permeability is represented by the apparent permeability coefficient (Papp) measured in nm/s. The apparent permeability coefficients were translated to logarithmic scale (logPapp) to reduce the range of the data.

• Permeability PAMPA pH5.5
PAMPA is an easily automated in vitro drug absorption assay is based on the use of a filter-immobilized artificial lipid (phosphatidylcholine) membrane. Several experimental conditions (different membrane lipid compositions or multiple pH measurements) have been proposed for the determination of artificial membrane permeability values. Permeability is represented by the apparent permeability coefficient (Papp) measured in nm/s. The apparent permeability coefficients were translated to logarithmic scale (logPapp) to reduce the range of the data.

• Permeability PAMPA pH7.4
PAMPA is an easily automated in vitro drug absorption assay is based on the use of a filter-immobilized artificial lipid (phosphatidylcholine) membrane. Several experimental conditions (different membrane lipid compositions or multiple pH measurements) have been proposed for the determination of artificial membrane permeability values. Permeability is represented by the apparent permeability coefficient (Papp) measured in nm/s. The apparent permeability coefficients were translated to logarithmic scale (logPapp) to reduce the range of the data.

• hERG K channel inhibition
Inhibition of Human Ether-a-go-go Related Gene (hERG) potassium ion channel. The hERG gene (KCNH2) encodes a potassium ion channel responsible for the repolarizing IKr current in the cardiac action potential. Abnormalities in this channel may lead to either Long QT or Short QT syndrome, both potentially fatal cardiac arrhythmia, due to repolarisation disturbances of the cardiac action potential. Among the drugs that can cause QT prolongation, the more common ones include antiarrhythmics, anti-psychotic agents, and certain antibiotics (including quinolones and macrolides). The inhibition values (IC50) of tested substances were converted into logarithmic form to reduce the range of the data.

• Human blood - air partition
Blood - air partition coefficient, ratio of concentrations achieved between blood and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in blood. Blood - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in human tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Human brain - air partition
Brain – air partition coefficient, ratio of concentrations achieved between brain and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in brain. Brain - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in human tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Human fat - air partition
Fat – air partition coefficient, ratio of concentrations achieved between fat and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in fat. Fat - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in human tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Human kidney - air partition
Kidney – air partition coefficient, ratio of concentrations achieved between kidney and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in kidney. Kidney - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in human tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Human liver - air partition
Liver – air partition coefficient, ratio of concentrations achieved between liver and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in liver. Liver - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in human tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Human muscle - air partition
Muscle – air partition coefficient, ratio of concentrations achieved between muscle and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in muscle. Muscle - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in human tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Rat fat - air partition
Rat fat – air partition coefficient, ratio of concentrations achieved between fat and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in fat. Fat - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in rat tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Rat liver - air partition
Rat liver – air partition coefficient, ratio of concentrations achieved between liver and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in liver. Liver - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in rat tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Rat muscle - air partition
Rat Muscle – air partition coefficient, ratio of concentrations achieved between muscle and air at equilibrium, is an important physicochemical property for understanding the pulmonary uptake and distribution of volatile chemicals in muscle. Muscle - air partition coefficient constitutes an integral component in the development of physiologically based pharmacokinetic (PBPK) models. PBPK models allow to correlate and predict toxicokinetics of chemicals in rat tissues and thereby contribute to drug discoveries and anesthesiological and toxicological studies. The values of partition coefficient of tested substances were translated to logarithimic scale to reduce the range of the data.

• Brain serotonin-1A (5-HT1A) receptor inhibition #2
Neurotransmitter serotonin plays a key role in major depression, attention deficit hyperactivity disorder, obsessive-compulsive disorder, chronic pain disorder, and for the relief of menopausal symptoms. Activation of the 5-HT1A autoreceptors results in an inhibitory effect on 5-HT cell firing and in decrease of net synaptic 5-HT levels. Therefore, selective 5-HT1A autoreceptor antagonists could be attractive alternatives to the present prosperous SSRIs. Ki values of substances were translated to the logarithmic scale to reduce the range of the data.

• Norepinephrine reuptake inhibition
Selective norepinephrine (SNRI) and serotonin reuptake inhibitors (SSRI) are a class of antidepressant used in the treatment of major depression, attention deficit hyperactivity disorder, obsessive-compulsive disorder, chronic pain disorder, and for the relief of menopausal symptoms. The SSRIs potently and selectively inhibit the presynaptic serotonin transporter, thereby increasing serotonin availability at the synapse. IC50 values of SNRIs and SSRIs were translated to the logarithmic scale to reduce the range of the data.

• Central benzodiazepine receptor (BzR) inhibition
Benzodiazepines (BZDs) are anxiolytics and hypnotic-sedative drugs which exert their pharmacological actions via interactions with a discrete neuronal site on the GABAA Receptor-Benzodiazepine Receptor-Chloride Ion Channel Complex. BZD receptor agonists and GABA receptor agonists are positive allosteric effectors to each other, e.g. BZD binding induces the GABA receptor to shift from a low affinity state to a high affinity state. IC50 values of tested substances were translated to the logarithmic scale to reduce the range of the data.

• Carbonic anhydrase transmembrane isozyme XIV inhibition
The isoforms of enzyme carbonic anhydrase catalyze the rapid conversion of carbon dioxide to bicarbonate and proton to maintain acid-base balance in blood and other tissues, and to help transport carbon dioxide out of tissues. The clinical use of carbonic anhydrase inhibitors has been established as antiglaucoma agents, diuretics, antiepileptics, gastric and duodenal ulcers, or osteoporosis. Ki values of tested substances were translated to the logarithmic scale to reduce the range of the data.

• CXCR3 (chemokine receptor) inhibition
The chemokine receptor CXCR3 is G-protein-coupled receptor (GPCR) and is predominantly expressed by activated T cells, NK cells and B cells. Inhibition of CXCR3 has demonstrated efficacy in several murine disease models including arthritis, transplant rejection, diabetes and inflammatory bowel disease. Ki values of tested substances were translated to the logarithmic scale to reduce the range of the data.

• 20S proteasome inhibition
The ubiquitin–proteasome ATP-dependent pathway is involved in the development of a number of diseases, such as cancer, Alzheimer’s, Parkinson’s, diabetes, etc. It has been demonstrated that chemically different cell-permeable proteasome inhibitors are able to induce apoptosis abundantly in p53-defective leukemic cell lines as well as in myelogenic and lymphatic leukemic cells. The inhibition values (IC50) of substances were translated to the logarithmic scale to reduce the range of the data.

• Platelet derived growth factor inhibition
Platelet-derived growth factor (PDGF) and its corresponding receptor tyrosine kinase (PDGFR) have become important targets for inhibition of the proliferation of endothelial cells, the main component of blood vessels. Uncontrolled formation of blood vessel (angiogenesis) is a characteristic of cancer. The compounds such as 4-piperazinylquinazoline, 3-arylquinolines, phenylaminopyramidines and 1-phenylbenzimidazoles have been reported as selective inhibitors of PDGFR. The inhibition values (IC50) of tested substances were converted into logarithmic scale to reduce the range of the data.

• Antitumor activity (cytotoxicity, human lung, EC50)
Since several natural compounds and their synthetic derivatives exhibit potent cytotoxicities against human tumor cell lines, they are used for the development of anticancer agents. Effective concentration (EC50) of tested substances was converted into the logarithmic scale to reduce the range of the data.

• Antitumor activity (cytotoxicity, human lung, IC50)
Since several natural compounds and their synthetic derivatives exhibit potent cytotoxicities against human tumor cell lines, they are used for the development of anticancer agents. Cytotoxicity (IC50) of tested substances was converted into the logarithmic scale to reduce the range of the data.

• Anti HIV activity
Reverse transcriptase (RT), protease (PR) and integrase (IN) are three enzymes required in the HIV-1 replication cycle. HIV-1 RT is a key enzyme responsible for the conversion of the viral single-stranded RNA genome into double-stranded DNA. Two classes of drugs inhibit HIV-1 RT: nucleoside/nucleotide analog RT inhibitors (NRTIs/NtRTIs) and non-nucleoside RT inhibitors (NNRTIs). The inhibition values (IC50) of substances were translated to the logarithmic scale to reduce the range of the data.

• Gamma-secretase inhibition
Alzheimer’s disease is a progressive, neurodegenerative disorder, which results in memory loss and behavioral abnormalities, and is characterized by the accumulation of β-amyloid peptides and neurofibrillary tau protein tangles in neural tissues and vessels. β-amyloid peptides are generated by sequential proteolytic cleavage of amyloid precursor protein (APP) by the action of β- and γ-secretases. Several γ-secretase inhibitors have been shown to reduce the formation of the toxic β-amyloid peptides. The inhibition values (IC50) of tested substances were converted into logarithmic scale to reduce the range of the data.

• CDK (cyclin-dependent kinase 5) /p25 inhibition
Alzheimer’s disease is a progressive, neurodegenerative disorder, which results in memory loss and behavioral abnormalities, and is characterized by the accumulation of β-amyloid peptides and neurofibrillary tau protein tangles in neural tissues and vessels. The serine/threonine kinase cdk5/p25 complex is responsible for hyperphosphorylation of tau and formation of neurofibrillary tangles. The inhibition values (IC50) of cdk5/p25 complex inhibitors were converted into logarithmic scale to reduce the range of the data.

• Glycogen synthase kinase-3 Class I inhibition
Inhibition of Glycogen Synthase Kinase-3 (GSK-3α and GSK-3β) These protein kinases catalyze the phosphorylation of various proteins involved in the mechanisms that regulate the metabolism and functioning of cells. Glycogen Synthase Kinase-3 (GSK-3) is a multifunctional serine/threonine kinase ubiquitously expressed in mammalian tissues. It is involved in multiple physiological processes including the cell cycle regulation, response to DNA damage, insulin action on glycogen synthesis, HIV-1 Tat-mediated neurotoxicity, hyperphosphorylation of tau, circadian rhythm, and others. The inhibition values (IC50) of tested substances were converted into logarithmic scale to reduce the range of the data.

• Glycogen synthase kinase-3 Class III inhibition
Inhibition of Glycogen Synthase Kinase-3 (GSK-3α and GSK-3β) These protein kinases catalyze the phosphorylation of various proteins involved in the mechanisms that regulate the metabolism and functioning of cells. Glycogen Synthase Kinase-3 (GSK-3) is a multifunctional serine/threonine kinase ubiquitously expressed in mammalian tissues. It is involved in multiple physiological processes including the cell cycle regulation, response to DNA damage, insulin action on glycogen synthesis, HIV-1 Tat-mediated neurotoxicity, hyperphosphorylation of tau, circadian rhythm, and others. The inhibition values (IC50) of tested substances were converted into logarithmic scale to reduce the range of the data.

• Antimalarial activity (Plasmodium falciparum) #2
Malaria, spread by soporoza of the genus plasmodium, it is characterized clinically by periodic fever, anemia, and enlargement of the liver and spleen. A few groups of potentially antimalarial drugs are used as chemotherapeutics. The in vitro anti-malarial of test substances has been determined against chloroquine-sensitive D6 strain of Plasmodium falciparum using a lactate dehydrogenase (LDH) assay. The anti-malarial activity values are expressed as 50% inhibitory concentration (IC50) of P. falciparum growth and were translated to logarithmic scale (logIC50) to reduce the range of the data.

• Aryl hydrocarbon (AhR) receptor binding affinity
Aryl hydrocarbon hydroxylase, a cytochrome P-450 dependent aromatic compound-metabolizing enzyme, catalyzes hydroxylation of a broad spectrum of substrates (steroids, drugs, and toxins) and activates polycyclic hydrocarbons into reactive moieties that can bind to DNA and may induce cancer. The binding affinity, EC50, is defined as the concentration of the test chemical necessary to reduce the specific binding of 3H-TCDD (2,3,7,8- tetrachlorodibenzo-p-dioxin) to 50% of the maximal value in the absence of the competitor. The EC50 values of tested substances were translated to the logarithmic scale to reduce the range of the data.

• CDK2 (cyclin-dependent kinase 2) inhibition
The cyclin-dependent kinases (CDKs) are key regulators of the cell cycle. Abnormal expression of CDK-2 has been detected in colorectal, ovarian, breast, and prostate cancers. CDK-2 inhibitors have been shown to induce apoptosis in different tumor cell lines acting as potential anticancer therapeutics. The inhibition values (IC50) of tested substances were translated to logarithmic scale to reduce the range of the data.

• Antimalaria activity (Plasmodium falciparum) #1
Malaria, spread by soporoza of the genus plasmodium, it is characterized clinically by periodic fever, anemia, and enlargement of the liver and spleen. A few groups of potentially antimalarial drugs are used as chemotherapeutics. The in vitro anti-malarial of test substances has been determined against chloroquine-sensitive D6 strain of Plasmodium falciparum using a lactate dehydrogenase (LDH) assay. The anti-malarial activity values are expressed as 50% inhibitory concentration (IC50) of P. falciparum growth and were translated to logarithmic scale (logIC50) to reduce the range of the data.

• Serotonin reuptake inhibitors
Selective norepinephrine (SNRI) and serotonin reuptake inhibitors (SSRI) are a class of antidepressant used in the treatment of major depression, attention deficit hyperactivity disorder, obsessive-compulsive disorder, chronic pain disorder, and for the relief of menopausal symptoms. The SSRIs potently and selectively inhibit the presynaptic serotonin transporter, thereby increasing serotonin availability at the synapse. IC50 values of SNRIs and SSRIs were translated to the logarithmic scale to reduce the range of the data.

• Brain serotonin-1A (5-HT1A) receptor inhibition #1
Neurotransmitter serotonin plays a key role in major depression, attention deficit hyperactivity disorder, obsessive-compulsive disorder, chronic pain disorder, and for the relief of menopausal symptoms. Activation of the 5-HT1A autoreceptors results in an inhibitory effect on 5-HT cell firing and in decrease of net synaptic 5-HT levels. Therefore, selective 5-HT1A autoreceptor antagonists could be attractive alternatives to the present prosperous SSRIs. Ki values of substances were translated to the logarithmic scale to reduce the range of the data.

• Caspase-3 inhibition #2
Aspartate-specific cysteinyl proteases or caspases have been identified as being key mediators of apoptosis, necrosis and inflammation of mammalian cells. Failure of apoptosis is responsible for a variety of diseases for example tumour development, brain ischemia, myocardial infraction, Huntington`s disease, and Alzheimer`s disease and autoimmune diseases. The inhibition values (IC50) were translated to the logarithmic scale to reduce the range of the data.

Toxicity module

• Acute intravenous toxicity
Acute oral toxicity – fixed dose procedure and acute toxic class method Acute oral toxicity testing allows to obtain information on the biologic/toxic activity of a chemical. Currently, the basis for toxicologic classification of chemicals is the median lethal dose (LD50, mg/kg b.w.), which is defined as the statistically derived dose required to kill half the members of a tested population. Animals are observed individually after dosing at least once during the first 30 minutes, periodically during the first 24 hours, with special attention given during the first 4 hours, and daily thereafter, for a total of 14 days. The LD50 values of tested substances were translated to logarithmic scale (logLD50) to reduce the range of the data.

• Acute oral toxicity- in vitro (cytotoxicity)
B.1 bis and tris Acute oral toxicity – in vitro method (registry of cytotoxicity) Developed in vitro systems (biokinetic, cellular and molecular elements) can significantly reduce the number of animals needed for the toxicity testing of a broad range of compounds. The registry of cytotoxicity (RC) is based on the comparison of the IC50 values and the LD50 values by using linear regression analysis. The RC method allows to predict the acute oral LD50 for rats within a predefined dose range. The LD50 values and the IC50 values of tested substances were translated to logarithmic scale (logLD50, logIC50) to reduce the range of the data.

• Acute toxicity: eye irritation/corrosion
Eye Irritation is defined as production of changes in the eye, which are fully reversible within 21 days of application, whereas eye corrosion is defined as production of tissue damage in the eye, or serious physical decay of vision, which is not fully reversible within 21 days of application. The Draize rabbit test (an widely used assay for the effect of substances on the eye) scores, as modified maximum average score (MMAS), refer to the effect of pure bulk liquids, whereas the eye irritation thresholds (EIT), are established from the effect of the vapor of liquids at some particular partial pressure. log MMAS/P0 = log 1/EIT + m, where P0 is saturated vapor pressure of the pure bulk liquid.

• Acute toxicity for fish (Rainbow trout)
The acute toxicity for fish is a method for investigating the discernible adverse effects induced in an organism within a short time (days) of exposure to a substance. Acute toxicity is expressed as the median lethal concentration (LC50), that is the concentration in water which kills 50% of a test batch of fish within 96h. The concentrations of the test substance are given in millimoles per litre (mmol/L). Toxicity values were translated to logarithmic scale (logLC50) to reduce the range of the data. Fathead minnow Danio rerio Rainbow trout

• Acute toxicity for Daphnia magna
Acute toxicity for Daphnia (water flea) is expressed as the median effective concentration EC50 (LC50). This is the concentration which immobilizes 50% of the Daphnia in a test batch within 96 h. The concentrations of the substances are given in millimol per litre (mmol/L). Those animals which are not able to swim within 15 seconds after gentle agitation of the test batch are considered to be immobile. Toxicity values were translated to logarithmic scale (logEC50) to reduce the range of the data.

• Honeybees - acute contact toxicity test
The acute contact toxicity test is carried out to determine the inherent toxicity of pesticides and other chemicals to bees. Acute conatct toxicity is presented as the median lethal dose (LD50) at which half of the population of honey bee died after exposure for 48h. The LD50 value is given in mg of test substance per bee. Toxicity values were translated to logarithmic scale (logLD50) to reduce the range of the data.

• Toxicity to Tetrahymena pyriformis
Tetrahymena are ciliated freshwater protozoa about 50 µm long. They are very common in aquatic habitats and have a short generation time. Following 96 h of incubation of tetrahymena cells at 27±1° in the media of test substances, the median growth inhibition (IGC50) was determined. The concentrations of test substances are given in mol per litre (mol/L). Toxicity values were translated to logarithmic scale (logIGC50) to reduce the range of the data.

• Mutagenicity: reverse mutation test using bacteria (TA98)
The bacterial reversed mutation assay (Ames Test) is used to detect point mutations, which involve substitution, addition or deletion of one or a few DNA base pairs. The test uses bacterial culture of amino acid-dependent strain of Salmonella typhimurium (TA98 or TA100), which is exposed to the test substance in the presence and in the absence of an exogenous metabolic activation system [cofactor-supplemented post-mitochondrial fraction (S9) prepared from the liver]. Mutagenic compounds cause an increase in the number of revertant colonies relative to the background level. The mutagenic potencies of tested substances are expressed as log(revertants/nmol). For nonmutagenic compounds, the potency is arbitrarily coded as -100.

• Carcinogenicity test (female rat)
A numerical description of carcinogenic potency, expressed as TD50 (reported in Carcinogenic Potency Database) may be defined as follows: for a given target site(s), if there are no tumors in control animals, then TD50 is that dose-rate in mg/kg body wt/day which, if administered chronically for the standard lifespan of the species, will halve the probability of remaining tumorless throughout that period. TD50 is analogous to LD50 − a low value of TD50 indicates a potent carcinogen and a high value indicates a weak one. TD50 values of substances were converted into logarithmic scale (logTD50) to reduce the range of the data.

• Bioconcentration factor: flow - through fish test #1
Bioconcentration is the process of accumulation of pollutants by organisms through non-dietary routes. Bioconcentration factor (BCF) is the concentration of a particular chemical in a tissue per concentration of chemical in water (BCF=Ct/Cw), being dimensionless. Typically, fish are the target organisms of BCF assessments. Bioconcentration factors were translated to logarithmic scale (logBCF) to reduce the range of the data.

• Estrogen receptor binding affinity
Estrogen receptor (ER) is activated by the hormone 17β-estradiol (oestrogen). However, some structurally diverse steroidal and non-steroidal chemicals are believed to exert their effect via interaction with the estrogen receptor altering the structure or function(s) of the endocrine system. The chemicals were tested in a well validated and standardized in vitro rat uterine cytosol ER competitive-binding assay. The relative binding affinity (RBA) was calculated by dividing the IC50 of estrogen (9 nM) by the IC50 of the competitor and multiplying by 100 (estrogen RBA = 100). RBA was traslated to logarithmic scale (logERRBA) to reduce the range of the data.

• Activated sludge respiration inhibition test
This method assesses the effect of a test substance on micro-organisms by measuring the respiration rate under defined conditions in the presence of different concentrations of the test substance. Activated sludge respiration inhibition test provides a rapid screening and identification of water soluble substances which may adversely affect aerobic microbial treatment plants. Toxicants can cause upsets in the operations of an activated sludge process (decrease in waste organics removal, reduction of solids separation efficiency etc ). EC50 is the concentration of the test substance at which the respiration rate is 50% of that shown by the control under conditions described in this method.

• Organic carbon-sorption partition coefficient Koc
The adsorption coefficient is defined as the ratio between the concentration of the substance in the soil/sludge and the concentration of the substance in the aqueous phase at adsorption equilibrium. The adsorption coefficient normalized to the organic carbon content of the soil KOC is a useful indicator of the binding capacity of a chemical on organic matter of soil and sewage sludge and allows comparisons to be made between different chemicals. KOC=Kd/fOC or KOC=Kf/fOC, where Kd is distribution coefficient, Kf is Freundlich adsorption coefficient and fOC is organic carbon content of a sorbent.

• Human serum albumin binding
Drugs bind reversibly with varying degrees of association to human plasma proteins: serum albumin (HSA), alpha-1-acid glycoprotein (AGP), and lipoproteins. Affinity constant k(HSA) ranges from 103 to 1010 M-1. Since the drug-protein complex in the plasma acts as a reservoir for the drug, the degree of binding is an important parameter in pharmacokinetic profiling. Affinity constants were translated to logarithmic scale (logkHSA) to reduce the range of the data.

• Chronic toxicity LOAEL (rat)
Chronic toxicity was determined using the the EU Test Guideline B.30. This method describes the administration of the test substance normally seven days per week, by an appropriate route, to several groups of experimental animals, one dose per group, for a major portion of their life span. The duration of the period of administration is at least 12 months. During and after exposure to the test substance, the experimental animals are observed daily to detect signs of toxicity (pathoanatomical and –physiological changes, onset and development of tumors etc.)

• Actute toxicity for fish (Danio rerio)
The acute toxicity for fish is a method for investigating the discernible adverse effects induced in an organism within a short time (days) of exposure to a substance. Acute toxicity is expressed as the median lethal concentration (LC50), that is the concentration in water which kills 50% of a test batch of fish within 96h. The concentrations of the test substance are given in millimoles per litre (mmol/L). Toxicity values were translated to logarithmic scale (logLC50) to reduce the range of the data. Danio rerio

• Acute toxicity for fish (Fathead minnow)
The acute toxicity for fish is a method for investigating the discernible adverse effects induced in an organism within a short time (days) of exposure to a substance. Acute toxicity is expressed as the median lethal concentration (LC50), that is the concentration in water which kills 50% of a test batch of fish within 96h. The concentrations of the test substance are given in millimoles per litre (mmol/L). Toxicity values were translated to logarithmic scale (logLC50) to reduce the range of the data. Fathead minnow

• Bioconcentration factor: flow - through fish test #2
Bioconcentration factor: flow - through fish test #2 Bioconcentration is the process of accumulation of pollutants by organisms through non-dietary routes. Bioconcentration factor (BCF) is the concentration of a particular chemical in a tissue per concentration of chemical in water (BCF=Ct/Cw), being dimensionless. Typically, fish are the target organisms of BCF assessments. Bioconcentration factors were translated to logarithmic scale (logBCF) to reduce the range of the data.

• Bacterial growth inhibition - Porphyromonas gingivalis
Interactions between bacterial strains and with their host tissue result in microbial biofilm formation, such as subgingival plaque, dental plaque, and tongue surface debris, which lead to oral and dental diseases. Porphyromonas gingivalis belongs to the Bacteroides genus and is a non-motile, gram-negative, rod-shaped, anaerobic pathogenic bacterium. (Streptococcus sorbinius is a spherical gram-positive bacterium being part of the normal commensal flora of the mouth, skin, intestine, and upper respiratory tract of humans.) (Streptococcus sorbinius is a spherical gram-positive bacterium being part of the normal commensal flora of the mouth, skin, intestine, and upper respiratory tract of humans.) The antibacterial activity, minimum inhibitory concentration (MIC) values of tested substances were converted into logarithmic scale to reduce the range of the data.

• Bacterial growth inhibition - Selenomonas artemidis
Interactions between bacterial strains and with their host tissue result in microbial biofilm formation, such as subgingival plaque, dental plaque, and tongue surface debris, which lead to oral and dental diseases. Porphyromonas gingivalis belongs to the Bacteroides genus and is a non-motile, gram-negative, rod-shaped, anaerobic pathogenic bacterium. (Streptococcus sorbinius is a spherical gram-positive bacterium being part of the normal commensal flora of the mouth, skin, intestine, and upper respiratory tract of humans.) (Streptococcus sorbinius is a spherical gram-positive bacterium being part of the normal commensal flora of the mouth, skin, intestine, and upper respiratory tract of humans.) The antibacterial activity, minimum inhibitory concentration (MIC) values of tested substances were converted into logarithmic scale to reduce the range of the data.

• Bacterial growth inhibition - Streptococcus sorbrinius
Interactions between bacterial strains and with their host tissue result in microbial biofilm formation, such as subgingival plaque, dental plaque, and tongue surface debris, which lead to oral and dental diseases. Porphyromonas gingivalis belongs to the Bacteroides genus and is a non-motile, gram-negative, rod-shaped, anaerobic pathogenic bacterium. (Streptococcus sorbinius is a spherical gram-positive bacterium being part of the normal commensal flora of the mouth, skin, intestine, and upper respiratory tract of humans.) (Streptococcus sorbinius is a spherical gram-positive bacterium being part of the normal commensal flora of the mouth, skin, intestine, and upper respiratory tract of humans.) The antibacterial activity, minimum inhibitory concentration (MIC) values of tested substances were converted into logarithmic scale to reduce the range of the data.

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Upcoming Properties/Modules

• MCD (malonyl coenzyme A decarboxylase) inhibition (Medicinal module)
• Angiotensin (AT1) receptor inhibition (Medicinal module)
• Human factor Xa inhibition (Medicinal module)
• Factor Xa inhibition #2 (Medicinal module)
• Na+/H+ excanger isoform-1 (NHE-1) inhibition (Medicinal module)
• Vasopressin V1a antagonists (Medicinal module)
• Human Serum Albumin Binding logK(HSA) (Medicinal module)
• Human Serum Albumin Binding #2 (Medicinal module)
• Bacterial growth inhibition - Porphyromonas gingivalis (Medicinal module)
• ABXa inhibition (Medicinal module)
• Anticonvulsant activity (Medicinal module)
• COX-2 (cyclooxygenase 2) inhibition (Medicinal module)
• COX-1 (cyclooxygenase 1) inhibition (Medicinal module)
• CDK4/cyclin D1 inhibition (Medicinal module)
• 3-phosphoinositide dependent protein kinase-1 PDK1 inhibition (Medicinal module)
• HER2/ErbB2 Kinase Assay Kit (Medicinal module)
• Vascular endothelial growth factors (VEGF) receptors 1 and 2 inhibition (Medicinal module)
• TPO (thrombopoietin) receptor agonists (Medicinal module)
• Inhibition of c-fms (Macrophage colony stimulating factor receptor) (Medicinal module)
• Epidermal growth factor receptor (EGFR) kinase inhibition (Medicinal module)
• Anticancer Activity (cytotoxicity against tumor cell line LoVo) (Medicinal module)
• Type 2 human steroid 5a-reductase inhibition (Medicinal module)
• Src kinase inhibition (Medicinal module)
• Protein Tyrosine Kinase Inhibitory Activity (Medicinal module)
• Protein farnesyltransferase inhibition (Medicinal module)
• PNP (purine nucleoside phosphorylase) inhibition (Medicinal module)
• Protein kinase C theta (PKC-theta) inhibition (Medicinal module)
• Phosphodiesterase-5 and phosphodiesterase-6 inhibition (Medicinal module)
• P-glycoprotein (Pgp) inhibition (Medicinal module)
• Methionine Aminopeptidase-2 (MetAP2) inhibition (Medicinal module)
• Matrix metalloproteinase (MMP) inhibition (Medicinal module)
• Matriptase inhibition (Medicinal module)
• ICMT (isoprenylcysteine carboxyl methyltransferase) inhibition (Medicinal module)
• Epidermal growth factor receptor (EGFR) tyrosine kinase inhibition (Medicinal module)
• c-Jun N-terminal kinase-1 and -2 (JNK-1. JNK-2) inhibition (Medicinal module)
• Choline Kinase Inhibition (Medicinal module)
• Checkpoint kinase 1 (Chk1) inhibition (Medicinal module)
• CDK2 (cyclin-dependent kinase 2) inhibition #2 (Medicinal module)
• Cathepsin K inhibition (Medicinal module)
• CCR5 Receptor Binding Affinity (Medicinal module)
• CXCR2 (chemokine receptor) inhibition (Medicinal module)
• HIV-1 integrase inhibition (Medicinal module)
• HIV-1 protease inhibition (Medicinal module)
• RSV (Respiratory syncytial virus) fusion inhibition (Medicinal module)
• Hepatitis C Virus (HCV) inhibition (Medicinal module)
• Bovine Viral Diarrhea Virus BVDV inhibition (Medicinal module)
• Influenza virus neuraminidase inhibition (Medicinal module)
• Corticotropin releasing factor type-1 (CRF1) receptor binding affinity (Medicinal module)
• Human glucagon receptor antagonists (Medicinal module)
• IGF-IR (insulin-like growth-factor-I receptor) inhibition (Medicinal module)
• Melanocortin-4 receptor (MC4R) binding (Medicinal module)
• Histamine H3 Antagonists (Medicinal module)
• Inhibition of GSK-3 Class I (Related to Obesity and diabetis) (Medicinal module)
• Inhibition of GSK-3 Class III (Related to Obesity and diabetis) (Medicinal module)
• Protein Tyrosine Phosphatase 1B Inhibition (Medicinal module)
• Chorismate synthase (CS) inhibition (Medicinal module)
• Dihydrofolate reductase inhibition (Medicinal module)
• Methionyl-tRNA synthetase inhibition (Medicinal module)
• Streptococcus pneumoniae MurD transition-state inhibitors (antibacterial activity) (Medicinal module)
• Bacterial growth inhibition - Selenomonas artemidis (Medicinal module)
• Antimalarial activity for NF54 strain of Plasmodium falciparum (Medicinal module)
• Cruzain inhibition (Trypanosoma cruzi) (Medicinal module)
• Anti-tuberculosis activity (Medicinal module)
• Antifungal activity (Medicinal module)
• GABA receptor inhibition (Medicinal module)
• Neuronal nicotinic acetylcholine receptors (nAChRs) affinity (Medicinal module)
• Ecdysone dependent reporter gene activation (ecdysone agonists) (Medicinal module)
• Activity against endoparasite Haemonchus contortus and the ectoparasite
  Ctenocephalides felis (cat flea) (Medicinal module)
• Cholecystokinin (CCK) receptor antagonists (Medicinal module)
• Phenoloxidase inhibition (Medicinal module)
• Antioxidant activity (Medicinal module)
• TR (thyroid hormone receptors) binding/inhibition metabolism (Medicinal module)
• TRβ1 (thyroid hormone receptor β) binding/inhibition metabolism (Medicinal module)
• Oestrogen Receptor Binding Affinity (RBA) (Medicinal module)
• Aldose Reductase (ALR2) inhibiton (Medicinal module)
• Tadpole narcosis (Medicinal module)
• Toxicity to Saccharomyces cerevisiae (Medicinal module)
• Vesicular monoamine transporter-2 (VMAT2) inhibition (Medicinal module)
• Interaction between Flavor Compounds and beta-Lactoglobulin (Medicinal module)
• Prostaglandin E receptor 1 (EP1) antagonists (Medicinal module)
• Progesterone receptor Binding Affinity (Medicinal module)
• Corticotropin-releasing factor receptor type-1 (CRF-1) binding affinity (Medicinal module)
• Skin sensitisation: local lymph node assay (LLNA) (Toxicity module)
• Permeability caco-2 cell monolayer (Toxicity module)
• Permeability - PAMPA pH5.5 (Toxicity module)
• Blood-brain barrier penetration (Toxicity module)
• Skin irritation/corrosion (Toxicity module)
• Algal inhibition test (Toxicity module)
• Permeability PAMPA pH7.4 (Toxicity module)
• Bacterial growth inhibition - Streptococcus sorbrinius (Medicinal module)