Molecular Docking, Pharmacokinetics and Molecular Dynamics Simulation Studies of Some Bioactive Compounds Isolated from Entandrophragma congoënse for Antiplasmodial Activity

As a follow-up to earlier reported works on the phytochemical study of some isolated bioactive compounds from root and bark Entandrophragma congoënse as potent anti-plasmodium drugs (Happi et. al.2005), were tested in vitro for antiplasmodial cytotoxicity but no insight was given into binding affinities these compounds, ADMET (Absorption, Distribution, Metabolism, Excretion Toxicity), drug-likeness studies well molecular dynamics simulation isolates. Hence, total 21 including 19 isolates 2 standard computationally studied antimalarial activity against target receptor with Protein Data Bank code (PDB code: 5TBO), only 4 (L1, L2, L4 L15) showed promise hits Plasmodium. The results docking, simulations reveal that compound L15, when isolated, can alone, or together other qualified such L1, L2 provide better inhibition rating compared Chloroquine® (L21) FDA-approved drug treatment malaria.