In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations
Metabolic problems lead to numerous failures during clinical trials, and much effort is now
devoted in developing in silico models predicting metabolic stability and metabolites. Such …
devoted in developing in silico models predicting metabolic stability and metabolites. Such …
Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0
Metabolic problems lead to numerous failures during clinical trials, and much effort is now
devoted to developing in silico models predicting metabolic stability and metabolites. Such …
devoted to developing in silico models predicting metabolic stability and metabolites. Such …
Investigating the impact of missense mutations in hCES1 by in silico structure-based approaches
GS Nzabonimpa, HB Rasmussen, S Brunak… - Drug Metabolism and …, 2016 - degruyter.com
Genetic variations in drug-metabolizing enzymes have been reported to influence
pharmacokinetics, drug dosage and other aspects that affect therapeutic outcomes. Most …
pharmacokinetics, drug dosage and other aspects that affect therapeutic outcomes. Most …
Prediction and In Vitro Evaluation of Selected Protease Inhibitor Antiviral Drugs as Inhibitors of Carboxylesterase 1: A Potential Source of Drug-Drug Interactions
JA Rhoades, YK Peterson, HJ Zhu, DI Appel… - Pharmaceutical …, 2012 - Springer
Purpose To predict and determine whether the protease inhibitors (PIs) nelfinavir,
amprenavir, atazanavir, ritonavir, and saquinavir could serve as metabolic inhibitors of the …
amprenavir, atazanavir, ritonavir, and saquinavir could serve as metabolic inhibitors of the …
The crystal structure of mouse ces2c, a potential ortholog of human CES2, shows structural similarities in substrate regulation and product release to human CES1
H Eisner, L Riegler-Berket, CFR Gamez… - International Journal of …, 2022 - mdpi.com
Members of the carboxylesterase 2 (Ces2/CES2) family have been studied intensively with
respect to their hydrolytic function on (pro) drugs, whereas their physiological role in lipid …
respect to their hydrolytic function on (pro) drugs, whereas their physiological role in lipid …
Combined ensemble docking and machine learning in identification of therapeutic agents with potential inhibitory effect on human CES1
The human carboxylesterase 1 (CES1), responsible for the biotransformation of many
diverse therapeutic agents, may contribute to the occurrence of adverse drug reactions and …
diverse therapeutic agents, may contribute to the occurrence of adverse drug reactions and …
Molecular dynamics investigation of the substrate binding mechanism in carboxylesterase
Q Chen, ZJ Luan, X Cheng, JH Xu - Biochemistry, 2015 - ACS Publications
A recombinant carboxylesterase, cloned from Pseudomonas putida and designated as
rPPE, is capable of catalyzing the bioresolution of racemic 2-acetoxy-2-(2′-chlorophenyl) …
rPPE, is capable of catalyzing the bioresolution of racemic 2-acetoxy-2-(2′-chlorophenyl) …
Functional study of carboxylesterase 1 protein isoforms
Abstract Carboxylesterase 1 (CES1) is a primary human hepatic hydrolase involved in
hydrolytic biotransformation of numerous medications. Considerable interindividual …
hydrolytic biotransformation of numerous medications. Considerable interindividual …
Human carboxylesterase isozymes: catalytic properties and rational drug design
T Imai - Drug metabolism and pharmacokinetics, 2006 - jstage.jst.go.jp
Human carboxylesterase 1 (hCE-1, CES1A1, HU1) and carboxylesterase 2 (hCE-2, hiCE,
HU3) are a serine esterase involved in both drug metabolism and activation. Although both …
HU3) are a serine esterase involved in both drug metabolism and activation. Although both …
Discovery of natural alkaloids as potent and selective inhibitors against human carboxylesterase 2
YS Zhao, XK Qian, XQ Guan, PF Song, YQ Song… - Bioorganic …, 2020 - Elsevier
Abstract Human Carboxylesterase 2A (hCES2A), one of the most important serine
hydrolases, plays crucial roles in the hydrolysis and the metabolic activation of a wide range …
hydrolases, plays crucial roles in the hydrolysis and the metabolic activation of a wide range …
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