Molecular dynamics simulation of Kaempferol from Wrightia genus against wild-type and quadruple mutant of PfDHFR

Abstract

Molecular dynamics simulation is an effective approach for researching how atoms and molecules interact over time. This study aims to evaluate the dynamic behavior, conformational changes, and binding interactions of kaempferol from Wrightia genus with wild-type and quadruple mutant PfDHFR. The results of this study will have consequences for the creation of new antimalarial medicines and help to understand how drugs interact with their targets.