Catalytic hydrolysis mechanism of aminocarboxylester substrate by human carboxylesterase 1: A theoretical study on methylphenidate hydrolysis
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113198
Abstract: Abstract Human carboxylesterase 1 (hCES1) is an important carboxylesterase responsible for the hydrolysis of various esters and amides, and plays very important roles in drug metabolism and pharmacokinetics. In this study, we investigated hCES1-catalyzed hydrolysis… read more here.
Keywords: human carboxylesterase; hydrolysis; carboxylesterase; methylphenidate ... See more keywords
Hydrolysis mechanism of double six–membered ring pentaborate anion
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136930
Abstract: Abstract DFT-based calculations show that B5O6(OH)4- forms B5O5(OH)6− intermediate during the first step of hydrolysis. Then, the hydrolysis pathways are divided to principal and secondary reactions. In the principal reaction, hydrolysis occurs at the bridge… read more here.
Keywords: membered ring; six membered; occurs bridge; mechanism double ... See more keywords
Insight into the catalytic hydrolysis mechanism of New Delhi metallo-β-lactamase to aztreonam by molecular modeling
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.03.006
Abstract: Abstract The monobactam antibiotic, aztreonam, can be hydrolyzed by some β-lactamases (NDM-1), whereas other β-lactamases, including VIM-1, have no hydrolytic activity on aztreonam. NDM-1 and VIM-1 are both metallo-β-lactamases (MBLs), but they catalyze hydrolysis at… read more here.
Keywords: hydrolysis; ndm vim; vim; molecular modeling ... See more keywords
A detailed quantum chemical investigation on the hydrolysis mechanism of osmium(iii) anticancer drug, (ImH)[trans-OsCl4(DMSO)(Im)] (Os-NAMI-A; Im = imidazole)
Sign Up to like & getrecommendations! Published in 2021 at "New Journal of Chemistry"
DOI: 10.1039/d1nj00783a
Abstract: Detailed hydrolysis mechanism of osmium(iii) anticancer drug, (ImH)[trans-OsCl4(DMSO)(Im)] (Os-NAMI-A; Im = imidazole, DMSO = dimethyl sulfoxide) has been investigated using density functional theory (DFT) in combination with CPCM solvation model. read more here.
Keywords: mechanism osmium; osmium iii; anticancer drug; iii anticancer ... See more keywords
Hydrolysis Mechanism of Carbamate Methomyl by a Novel Esterase PestE: A QM/MM Approach
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24010433
Abstract: Methomyl is one of the most important carbamates that has caused potential hazardous effects on both human beings and the environment. Here, we systematically investigated the hydrolysis mechanism of methomyl catalyzed by esterase PestE using… read more here.
Keywords: methomyl; esterase peste; hydrolysis mechanism; mechanism ... See more keywords