Speaker
Description
With the increasing resistance towards conventional artemisinin antimalarial, there is an urgent need to discover or re-purpose various leads from natural as well as synthetic chemical spaces. Herein, we have investigated the total phytochemical pool of Artocarpus lakoocha Roxb. (AL) plant having a minimum of 50 phytochemical belonging to the phytochemical class of Flavonoids, terpenoid, tannin, saponins, and stilbenoids. Considering tremendous explorations of various CADD techniques, we herein used a molecular docking approach to study plausible interactions of these 50 phytochemicals with antimalarial targets under considerations belonging to the family of cysteine proteases i.e., Falcipain-2 (FP-2) inhibition. Our molecular docking analysis suggested that Oxyresveratrol had the highest binding affinity (docking score: -9.5 Kcal/mol) against Plasmodium falciparum FP-2. Furthermore, we also carried out an in-silico pharmacokinetics analysis using the ‘SwissADME’ server. Finally, to confirm the stability of the Oxyresveratrol: Falcipin 2 target, we carried out molecular dynamics simulation for a 100 ns time period. Thus, the present study would guide further study on Artocarpus lakoocha Roxb. (AL) plant for its pharmacological potentials.