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 …

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 …

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) …

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 …

A new class of mammalian carboxylesterase CES6

RS Holmes, LA Cox, JL VandeBerg - Comparative Biochemistry and …, 2009 - Elsevier
Mammalian carboxylesterases (CES) exhibit broad substrate specificities, catalyse
hydrolytic and transesterification reactions with a wide range of drugs and xenobiotics and …

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 …

Mammalian carboxylesterase 3: comparative genomics and proteomics

RS Holmes, LA Cox, JL VandeBerg - Genetica, 2010 - Springer
At least five families of mammalian carboxylesterases (CES) catalyse the hydrolysis or
transesterification of a wide range of drugs and xenobiotics and may also participate in fatty …

Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1

YQ Wang, ZM Weng, TY Dou, J Hou, DD Wang… - International journal of …, 2018 - Elsevier
Abstract Human carboxylesterase 1 (hCE1) is a key enzyme responsible for the hydrolysis of
a wide range of endogenous and xenobiotic esters, but the highly selective inhibitors …

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 …