In silico antiparasitic investigation of compounds derived from Andrographis paniculata on some parasites validated drug targets

Abstract

Resistance to parasitic medicines is a recurring problem, hence the need to discover and develop new effective drugs. Phytochemicals derived from plants play an essential role in drug discovery. Andrographis paniculata is used widely as a medicinal herb for the treatment of various ailments. In this study, Gas Chromatography-Mass Spectrophotometry (GCMS) analysis was carried out on A. paniculata. The compounds obtained from the GCMS analysis were docked against validated drug targets from Schistosoma mansoni (Dihydrofolate reductase and cathepsin B1), Leishmania major (N-myristoyltransferase (NMT) and UDP Glucose pyrophosphorylase), Plasmodium falciparum (dihydroorotate dehydrogenase and plasmepsin II) and Trypanosoma brucei brucei (trypanothione reductase and ornithine decarboxylase), using SwissDock and Ligplot to determine the inhibitory potential and protein-ligand interactions. Out of the 16 compounds obtained from GCMS, 3,7,11,15-tetramethyl-2-hexadecen- 1-ol, phytol and 9,12-octadecadienoic acid (Z,Z)- presented a higher binding affinity and inhibitory potential than the standard drugs for S. mansoni, P. falciparum and T. brucei brucei respectively. Thus, 3,7,11,15-Tetramethyl-2-hexadecen- 1-ol, Phytol and 9,12-Octadecadienoic acid (Z,Z) are predicted to be potent inhibitors to the survival of S. mansoni, P. falciparum and T. brucei brucei respectively. Therefore, in vitro and in vivo bioassays studies should be carried out on these compounds to establish the predictions.