Mechanistic Insight into the Enantioselective Degradation of Esterase QeH to (

Molecular Dynamics Simulation Esterases / chemistry Stereoisomerism Substrate Specificity Catalytic Domain Kinetics
catalytic kinetics characterization enantioselective degradation mechanism inter-residue interaction molecular dynamics simulation quizalofop–ethyl

Journal

International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791

Informations de publication

Date de publication:
15 Sep 2024
Historique:
received: 17 07 2024
revised: 25 08 2024
accepted: 10 09 2024
medline: 28 9 2024
pubmed: 28 9 2024
entrez: 28 9 2024
Statut: epublish

Résumé

The enantioselective mechanism of the esterase QeH against the two enantiomers of quizalofop-ethyl (QE) has been primitively studied using computational and experimental approaches. However, it is still unclear how the esterase QeH adjusts its conformation to adapt to substrate binding and promote enzym

Identifiants

DOI: 10.3390/ijms25189964 PMID: 39337452
pubmed: 39337452
pii: ijms25189964
doi: 10.3390/ijms25189964
pii:
doi:

Substances chimiques

Esterases EC 3.1.-

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Subventions

Organisme : the Natural Science Foundation of Anhui Province
ID : 2208085MC65
Organisme : the Outstanding Youth Project of Natural Science Research in Colleges and Universities of Anhui Province
ID : 2023AH030077
Organisme : National Natural Science Foundation of China
ID : 31500594
Organisme : Anhui College Students' Innovation and Entrepreneurship Training Program
ID : Molecular Dynam-ics Studies on the Enantioselective Degradation of QeH to (R)/(S)-Quizalofop-ethyl

Auteurs

Yu-Meng Zhu (YM)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.

Gui Yao (G)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.

Song Shao (S)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.

Xin-Yu Liu (XY)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.

Jun Xu (J)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.

Chun Chen (C)

Institute of Biomedicine, Jinan University, Guangzhou 510632, China.

Xing-Wang Zhang (XW)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.

Zhuo-Ran Huang (ZR)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.

Cheng-Zhen Xu (CZ)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.
School of Computer Science and Technology, Huaibei Normal University, Huaibei 235000, China.

Long Zhang (L)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.

Xiao-Min Wu (XM)

Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.
ORCID: 0000-0002-0627-5414

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Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Mechanistic Insight into the Enantioselective...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Esterases › Mechanistic Insight into the Enantioselective...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes de chimie organique › Isomérie › Stéréoisomérie › Mechanistic Insight into the Enantioselective...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Spécificité du substrat › Mechanistic Insight into the Enantioselective...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Conformation des protéines › Éléments structuraux des protéines › Domaine catalytique › Mechanistic Insight into the Enantioselective...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Cinétique › Mechanistic Insight into the Enantioselective...