Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase.

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作者： Thankhoe A,Rants'o ^[1] ; C,Johan van der Westhuizen ^[2] ; Robyn L,van Zyl ^[3]

作者单位： Pharmacology Division, Department of Pharmacy and Pharmacology, Faculty of Health Sciences, University of the Witwatersrand, Johannesburg, 2193, South Africa; WITS Research Institute for Malaria (WRIM), Faculty of Health Sciences, University of Witwatersrand, Johannesburg, 2193, South Africa. Electronic address: Thankhoe.Rantso@wits.ac.za. ^[1] Council for Scientific and Industrial Research (CSIR), Future Production: Chemicals Cluster, Meiring Naude Road, Brummeria, Pretoria, 0001, South Africa. ^[2] Pharmacology Division, Department of Pharmacy and Pharmacology, Faculty of Health Sciences, University of the Witwatersrand, Johannesburg, 2193, South Africa; WITS Research Institute for Malaria (WRIM), Faculty of Health Sciences, University of Witwatersrand, Johannesburg, 2193, South Africa. ^[3]

关键词 Acetylcholinesterase Anopheles Covalent docking Molecular modeling Organophosphates

主题词乙酰胆碱酯酶(Acetylcholinesterase);动物(Animals);按蚊属(Anopheles);配体(Ligands);疟疾(Malaria);分子动力学模拟(Molecular Dynamics Simulation);结果可重复性(Reproducibility of Results)

DOI 10.1016/j.jmgm.2021.108054

PMID 34688161

发布时间 2021-12-14

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