Open AccessMolecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors
Author(s) -
Afolabi Owoloye,
Funmilayo C. Ligali,
Ojochenemi A. Enejoh,
Adesola Z. Musa,
Oluwagbemiga Aina,
Emmanuel Taiwo Idowu,
Kolapo Oyebola
Publication year - 2022
Publication title -
plos one
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.99
H-Index - 332
ISSN - 1932-6203
DOI - 10.1371/journal.pone.0268269
Subject(s) - virtual screening , docking (animal) , chemistry , molecular dynamics , plasmodium falciparum , binding site , in silico , plasma protein binding , lipinski's rule of five , drug design , stereochemistry , biophysics , biochemistry , biology , computational chemistry , gene , medicine , nursing , malaria , immunology