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In this review we present important, recent developments in the computational prediction of cytochrome P450 (CYP) metabolism in the context of drug discovery. We discuss in silico models for the various aspects of CYP metabolism prediction, including CYP substrate and inhibitor predictors, site of metabolism predictors (i.e. metabolically labile sites within potential substrates) and metabolite structure predictors. We summarise the different approaches taken by these models, such as rule-based methods, machine learning, data mining, quantum chemical methods, molecular interaction fields and docking. We highlight the scope and limitations of each method and discuss future implications for the field of metabolism prediction in drug discovery. This article is protected by copyright. All rights reserved.
This article was published in the following journal.
Name: Chemical biology & drug design
This review is an attempt to describe advancements in the electrochemistry of cytochrome P450 enzymes (EC 188.8.131.52) and to study molecular aspects and catalytic behavior of enzymatic electrocatalysis...
Cytochromes P450 (CYPs) are the most important class of drug metabolizing enzymes. Prediction of drug metabolism is important in development of new drugs, to understand and reduce adverse drug reactio...
Surgical removal of complicated liver tumors may be realized in two stages via selective portal vein ligation, inducing the atrophy of portally ligated lobes and the compensatory hypertrophy of nonlig...
1-Aminobenzotriazole (ABT) has been widely used as a nonspecific mechanism-based inhibitor of cytochrome P450 (P450) enzymes. It is extensively used in preclinical studies to determine the relative co...
For certain psychotropic drugs, such as clozapine or olanzapine, the influence of smoking on drug metabolism is well studied. Tobacco smoke increases the metabolism of drugs that are substrates for cy...
The purpose of the study is to evaluate if AZD3480 inhibits Cytochrome P450 1A2, 2C19, 3A4, 2C8, 2B6 and UGT1A1 activity.
Objectives: 1. To examine whether patients with delirium have higher prevalence of cytochrome-P450 abnormalities compared to patients without delirium. 2. To examine wheth...
The purpose of this study is to determine if non-invasive salivary genetic screening of breastfeeding mothers taking codeine will allow for the successful identification of mother-infant p...
The purpose of this study is to evaluate the influence of genetic polymorphism of cytochrome P450 3A5 on pharmacokinetics of maraviroc and its oxidative metabolites
Colchicine is a substrate for both cytochrome P450 3A4 (CYP3A4) and P-glycoprotein (P-gp). Verapamil hydrochloride is a potent inhibitor of cytochrome P450 (CYP) 3A4 and P-gp. This study ...
A cytochrome P450 enzyme family that includes members which function in the metabolism of STEROIDS; COUMARINS; and NICOTINE.
A cytochrome P450 enzyme family that includes members with critical functions in the metabolism of drugs and SEX HORMONES.
A cytochrome P450 enzyme family whose members function in VITAMIN D metabolism and the biosynthesis of BILE ACIDS.
A cytochrome P450 enzyme family that occurs in insects. Its members function in the metabolism of XENOBIOTICS.
A cytochrome P450 enzyme family whose members function primarily in the metabolism of XENOBIOTICS, including drugs and POLYCYCLIC AROMATIC HYDROCARBONS.
Clinical Approvals Clinical Trials Drug Approvals Drug Delivery Drug Discovery Generics Drugs Prescription Drugs In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are dis...