Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach.

ABSTRACT: Tick-borne Babesiosis is a parasitic infection caused by Babesia microti that can infect both animals and humans and may spread by tick, blood transfusions, and organ transplantation. The current therapeutic options for B. microti are limited, and drug resistance is a concern. This study proposes using computational drug design approaches to find and design an effective drug against B. microti. The study investigated the potentiality of nine natural compounds against the pathogenic human B. microti parasite and identified Vasicinone and Evodiamine as the most promising drugs. The ligand structures were optimized using density functional theory, molecular docking, molecular dynamics simulations, quantum mechanics such as HOMO-LUMO, drug-likeness and theoretical a

SUBMITTER: Akash S 

PROVIDER: S-EPMC10469490 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature