In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations

G Vistoli, A Pedretti, A Mazzolari, B Testa - Bioorganic & medicinal …, 2010 - Elsevier
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 …

Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0

G Vistoli, A Pedretti, A Mazzolari, B Testa - Journal of computer-aided …, 2010 - Springer
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 …

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 …

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 …

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 …

Combined ensemble docking and machine learning in identification of therapeutic agents with potential inhibitory effect on human CES1

E Briand, R Thomsen, K Linnet, HB Rasmussen… - Molecules, 2019 - mdpi.com
The human carboxylesterase 1 (CES1), responsible for the biotransformation of many
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) …

Functional study of carboxylesterase 1 protein isoforms

X Wang, J Shi, HJ Zhu - Proteomics, 2019 - Wiley Online Library
Abstract Carboxylesterase 1 (CES1) is a primary human hepatic hydrolase involved in
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 …

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 …