Background: Combined in-silico and in-vitro approaches were adopted to investigate the
antiplasmodial activity of Catharanthus roseus and Tylophora indica plant extracts as well as their
isolated components (vinblastine, vincristine and tylophorine).
Methods: We employed molecular docking to prioritize phytochemicals from a library of 26 compounds
against Plasmodium falciparum multidrug-resistance protein 1 (PfMDR1). Furthermore,
Molecular Dynamics (MD) simulations were performed for a duration of 10 ns to estimate the
dynamical structural integrity of ligand-receptor complexes.
Results: The retrieved bioactive compounds viz. tylophorine, vinblastin and vincristine were found
to exhibit significant interacting behaviour; as validated by in-vitro studies on chloroquine sensitive
(3D7) as well as chloroquine resistant (RKL9) strain. Moreover, they also displayed stable trajectory
(RMSD, RMSF) and molecular properties with consistent interaction profile in molecular dynamics
Conclusion: We anticipate that the retrieved phytochemicals can serve as the potential hits and
presented findings would be helpful for the designing of malarial therapeutics.