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eTox a product of Soft Matter Lab an in silico toxicology predictor

in silico calculation of ADMET properties

What is eTox?

A major challenge with chemicals in consumer products, including but not limited to both pharmaceutical and environmental chemicals, is the ability to fully discover, characterize, and anticipate adverse effects that may result as a consequence of exposure to these chemicals.
eTox is an in silico tool for predicting ADME properties and the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of small molecules (<500 Dalton).

Our goals

The goals of eTox are the drastic reduction of time, costs, risks, and the ethical problems of traditional animal tests. We aim to permit an efficient drug screening in silico.

Key features of ETox are the privacy and the speed of the calculations. This is possible thanks to the efficient use of a dedicated grid for scientific calculations: GRIMD.

What can we do?

ADME properties are calculated…. The toxicity potential is evaluated via a fully flexible docking (flexible receptor/flexible ligand) protocol running on VINA/Yasara. Currently, ETox permits the investigation of 19 proteins known to trigger adverse effects: the androgen, aryl hydrocarbon, estrogen α, estrogen β, glucocorticoid, hERG, liver X, mineralocorticoid, progesterone, thyroid α, thyroid β and peroxisome proliferator-activated receptor γ as well as the enzymes CYP450 1A2, 2C9, 2D6 and 3A4.

Login to eTox

If you want to work with eTox, you can apply for some free tokens. Send an email with your request to piotto(at)unisa.it




Select the enzyme you want to test

3ERD, Protein (estrogen receptor alpha)

Estrogen receptor alpha, a nuclear receptor activated by the sex hormone estrogen, is a ligand-activated transcription factor composed of several domains important for hormone binding, DNA binding and activation of transcription.

3ERD, Protein (estrogen receptor alpha)
1R9O, Cytochrome P450 2C9

Cytochrome P450 2C9 (CYP2C9) is an important cytochrome P450 enzyme with a major role in the oxidation of both xenobiotic and endogenous compounds.

1R9O, Cytochrome P450 2C9
1M2Z, Glucocorticoid receptor

The glucocorticoide receptor is the receptor to which cortisol and other glucocorticoids bind. Transcriptional regulation by the glucocorticoid receptor (GR) is mediated by hormone binding, receptor dimerization, and coactivator recruitment.

1M2Z, Glucocorticoid receptor
2HI4, Cytochrome P450 1A2

Microsomal cytochrome is the principal cytochrome P450 family 1 enzyme expressed in human liver and participates extensively in drug oxidations, that play prominent roles in xenobiotic detoxication and procarcinogen activation.

2HI4, Cytochrome P450 1A2
3L1B, Farnesoid X receptor

FXR is a nuclear receptor. Chenodeoxycholic acid and other bile acids are natural ligands for FXR. When activated, FXR translocates to the cell nucleus, forms a dimer and binds to hormone response elements on DNA, which up- or down-regulates the expression of certain genes.

3L1B, Farnesoid X receptor
1T7R, Hormone/growth Factor Receptor

AR preferentially responds to a specialized set of coactivators bearing aromatic-rich motifs. Under normal conditions, interactions with these AR-specific coactivators through aromatic-rich motifs underlie targeted gene transcription.

1T7R, Hormone/growth Factor Receptor
1TQN, Cytochrome P450 3A4

Cytochrome P450 3A4 is an important enzyme in the body, mainly found in the liver and in the intestine. Its purpose is to oxidize small foreign organic molecules (xenobiotics), such as toxins or drugs, so that they can be removed from the body.

1TQN, Cytochrome P450 3A4
2F9Q, Cytochrome P450 2D6

Cytochrome P450 2D6 is one of the most important enzymes involved in the metabolism of xenobiotics in the body. It is responsible for the metabolism and elimination of approximately 25% of clinically used drugs and it also metabolizes several endogenous substances.

2F9Q, Cytochrome P450 2D6
3H82, Aryl hydrocarbon receptor nuclear translocator

AhR is involved in the induction of several enzymes that participate in xenobiotic metabolism. Binding of ligand, results in translocation of the ligand-binding subunit only to the nucleus.

3H82, Aryl hydrocarbon receptor nuclear translocator
hERG, Human ether-à-go-go-related gene

hERG is the protein or channel derived from the hERG transcript. It is a voltage-gated potassium (K+) channel expressed in the heart and in nervous tissue.

hERG, Human ether-à-go-go-related gene
1NAV,Hormone receptor alpha 1, THRA1

Thyroid hormone receptor alpha is a nuclear hormone receptor for triiodothyronine. It is one of the several receptors for thyroid hormone, and has been shown to mediate the biological activities of thyroid hormone.

1NAV,Hormone receptor alpha 1, THRA1
1ZGY, Peroxisome proliferator activated receptor gamma

PPARG is a nuclear receptor that regulates fatty acid storage and glucose metabolism. The genes activated by PPARG stimulate lipid uptake and adipogenesis by fat cells.

1ZGY, Peroxisome proliferator activated receptor gamma
1ILH, Human nuclear xenobiotic receptor

hPXR is a nuclear receptor whose primary function is to sense the presence of foreign toxic substances and in response up regulate the expression of proteins involved in the detoxification and clearance of these substances from the body. hPXR activates cytochrome P450-3A expression in response to a wide variety of xenobiotics and plays a critical role in mediating dangerous drug-drug interactions.

1ILH, Human nuclear xenobiotic receptor
1NAX, Thyroid hormone receptor beta-1

Thyroid hormone receptor beta-1 is a nuclear hormone receptor for triiodothyronine. It is one of the several receptors for thyroid hormone and has been shown to mediate the biological activities of thyroid hormone.

1NAX, Thyroid hormone receptor beta-1
2AA2, Mineralocorticoid receptor

The receptor is activated by mineralocorticoids such as aldosterone and its precursor deoxycorticosterone as well as glucocorticoids, like cortisol. Ligand binding is the first step in hormone regulation of mineralocorticoid receptor (MR) activity.

2AA2, Mineralocorticoid receptor
1QKM, Estrogen receptor beta

Estrogen receptor β is a member of the family of estrogen receptors and the superfamily of nuclear receptor transcription factors.

1QKM, Estrogen receptor beta
1A28, Progesterone receptor

The progesterone receptor is activated by the steroid hormone progesterone. After progesterone binds to the receptor, restructuring with dimerization follows and the complex enters the nucleus and binds to DNA. There transcription takes place, resulting in formation of messenger RNA that is translated by ribosomes to produce specific proteins.

1A28, Progesterone receptor
1PQ6, Oxysterols receptor LXR-beta

Liver X receptors (LXRs) are important regulators of cholesterol, fatty acid, and glucose homeostasis.

1PQ6, Oxysterols receptor LXR-beta





Tox results

risultati tox screening
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ADME properties

Qui descrizioni su adme
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RICORDATI DI MODIFICARE IN MODALITA “TEXt” NON “VISUAL”


ADME results

qui mettiamo una bella tabellina con i dati ADME oppure la scritta:

 

you didn’t ask for ADME calculations
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RICORDATI DI MODIFICARE IL TESTO IN MODALITA’ “TEXT” NON VISUAL


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