Abstract
Malaria, a life-threatening disease caused by Plasmodium parasite, spread by the bite of
Anopheles mosquito. The emergence and rapid spread of drug-resistant strains against frontline
treatments prompted the need for novel antimalarial drugs. In the present study, phytochemicals
from the Terminalia arjuna were evaluated using computational tools to assess their drug likeliness,
pharmacokinetic properties and potential inhibitory activity against key enzymes of the heme
degradation pathway- Falcipain-2, Falcipain-3 and Plasmepsin-2. On the basis of ADME and toxicity
assessment, 24 compounds were shortlisted for molecular docking study, out of these several
compounds exhibited strong binding affinities towards the target proteins, with binding energies
surpassing that of the reference drug-chloroquine. Notably, Friedelin showed good interaction with
Falcipain-2, displaying a binding energy of -10.2kcal/mol, indicating its potential as promising lead
compound. These findings supports the therapeutic potential of T. arjuna metabolites and highlights
its value for future experimental validation and antimalarial drug development.
Acta Botanica Caucasica от Бакинского государственного университета распространяется по лицензии CC BY 4.0
