Chemo-and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review
Covering: up to 2014 In silico approaches have been widely recognised to be useful for drug
discovery. Here, we consider the significance of available databases of medicinal plants and …
discovery. Here, we consider the significance of available databases of medicinal plants and …
Molecular probes for human cytochrome P450 enzymes: Recent progress and future perspectives
J Wu, X Guan, Z Dai, R He, X Ding, L Yang… - Coordination Chemistry …, 2021 - Elsevier
The cytochrome P450 enzymes (P450s or CYPs) are a class of heme-containing
monooxygenases responsible for the oxidative metabolism of a wide range of endogenous …
monooxygenases responsible for the oxidative metabolism of a wide range of endogenous …
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
Y Djoumbou-Feunang, J Fiamoncini… - Journal of …, 2019 - Springer
Background A number of computational tools for metabolism prediction have been
developed over the last 20 years to predict the structures of small molecules undergoing …
developed over the last 20 years to predict the structures of small molecules undergoing …
BioTransformer 3.0—a web server for accurately predicting metabolic transformation products
DS Wishart, S Tian, D Allen, E Oler… - Nucleic acids …, 2022 - academic.oup.com
Abstract BioTransformer 3.0 (https://biotransformer. ca) is a freely available web server that
supports accurate, rapid and comprehensive in silico metabolism prediction. It combines …
supports accurate, rapid and comprehensive in silico metabolism prediction. It combines …
Antihypertensive drugs metabolism: an update to pharmacokinetic profiles and computational approaches
Drug discovery and development is a high-risk enterprise that requires significant
investments in capital, time and scientific expertise. The studies of xenobiotic metabolism …
investments in capital, time and scientific expertise. The studies of xenobiotic metabolism …
Prediction of cytochrome P450 mediated metabolism
Cytochrome P450 enzymes (CYPs) form one of the most important enzyme families involved
in the metabolism of xenobiotics. CYPs comprise many isoforms, which catalyze a wide …
in the metabolism of xenobiotics. CYPs comprise many isoforms, which catalyze a wide …
Occurrence of pharmaceutical metabolites and transformation products in the aquatic environment of the Mediterranean area
The presence of pharmaceutically active substances (PhACs) in aquatic ecosystems is of
great concern due to their constant occurrence in different water systems and potential …
great concern due to their constant occurrence in different water systems and potential …
Directed evolution of cytochrome P450 enzymes for biocatalysis: exploiting the catalytic versatility of enzymes with relaxed substrate specificity
Cytochrome P450 enzymes are renowned for their ability to insert oxygen into an enormous
variety of compounds with a high degree of chemo-and regio-selectivity under mild …
variety of compounds with a high degree of chemo-and regio-selectivity under mild …
Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software
Metabolism has been identified as a defining factor in drug development success or failure
because of its impact on many aspects of drug pharmacology, including bioavailability, half …
because of its impact on many aspects of drug pharmacology, including bioavailability, half …
Towards predicting the cytochrome P450 modulation: from QSAR to proteochemometric modeling
W Shoombuatong, P Prathipati… - Current drug …, 2017 - ingentaconnect.com
Drug metabolism determines the fate of a drug when it enters the human body and is a
critical factor in defining their absorption, distribution, metabolism, excretion and toxicity …
critical factor in defining their absorption, distribution, metabolism, excretion and toxicity …