IN-SILICO AND DOCKING STUDIES OF DIHYDROARTEMISININ DERIVATIVES FOR ANTIMALARIAL ACTIVITY

Trivedi Gourav*, Mandloi Nilesh, Patidar Bhoopendra, Deshmukh Nitin, Karma Aman

One of the most dangerous and pervasive parasitic diseases in the under developed world is still malaria. In 2022, there was 241 million malaria cases and 6,27,000 deaths were reported worldwide. In present work 80 compounds were designed using dihydroartemisinin as a pharmacophore. In-silico studies like Lipinski Rule of Five, Molinspiration and PreADMET were performed using online available tools. To reveal the ligand - protein binding affinity designed compounds were docked on PDB: 1AJ0 (Dihydropteroate Synthase) using docking software Molegro Virtual Docker. Compound D74 showed strong bonding interaction with GLY29, GLY32, THR97, GLY99, PHE100, THR101 and ASN140 amino acids with high hydrogen bond affinity and best Moldock score-16.9698 and - 204.1319 respectively.