In silico approach to identify berberine-derived from Arcangelisia flava (L.) Merr as potential inhibitor for antimalarial

Malaria continues to pose a significant public health challenge worldwide, especially in tropical areas. In 2023, approximately 263 million cases and 597,000 malaria-related deaths were recorded across 83 countries. This study investigated the pharmacological potential of compounds derived from berberine metabolites ( berberine and its metabolites ) using in silico bioinformatics approaches to support the development of effective antimalarial therapies. Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) (PDB: 1J3I ) was docked with 22 berberine-derived compounds and Among them, berberine, columbamine, palmatine, berberrubine 9-O-β- d -glucuronide, thalifendine-10-O-β- d -glucuronide, and jatrorrhizine-3-O-β- d -glucuronide demonstrated drug like properties and notable antimalarial potential based on in silico analysis. Complementary analyses using DFT, ADMET profiling, and MEP mapping further supported the stability, reactivity, and pharmacokinetic feasibility of the selected berberine-derived candidates. These findings represent a significant advancement in the pursuit of effective malaria treatment, highlighting the need for further experimental validation and clinical investigations.