A Computational Study of Molecular Mechanism of Chloroquine Resistance by Chloroquine Resistance Transporter Protein of Plasmodium falciparum via Molecular Modeling and Molecular Simulations

被引：3
|
作者：
Patel, Chandan [1 ]
Roy, Dipankar [2 ]
机构：
[1] Coll Engn, Dept Appl Sci, Wellesley Rd, Shivajinagar, Pune 411005, India
[2] Univ Alberta, Donadeo Innovat Ctr Engn 10 203, Dept Mech Engn, 9211-116 St NW, Edmonton, AB T6G 1H9, Canada
来源：
PHYSCHEM | 2021年 / 1卷 / 03期
关键词：
malaria; chloroquine resistance; Plasmodium falciparum; K76T mutation; molecular docking; molecular dynamics simulations; molecular recognition; MALARIA PARASITES; DIGESTIVE VACUOLE; PFCRT; MUTATIONS; QUININE; EFFLUX; RESPONSES; MUTANT;
D O I：
10.3390/physchem1030017
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The molecular mechanism of chloroquine resistance by the chloroquine resistance transporter protein of Plasmodium sp. is explored using molecular modeling and computational methods. The key mutation, lysine(K)-76 to threonine(T) (LYS76THR) in the transporter protein pertains to increased recognition of the protonated forms of the antimalarial drug. Such enhanced affinity can promote drug efflux from host digestive vacuole, rendering aminoquinoline-based treatment ineffective.
引用
收藏
页码：232 / 242
页数：11
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