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

页码：232 / 242

页数：11

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