Molecular docking analysis of phyto-constituents from Cannabis sativa with pfDHFR

Abstract

Available antimalarial drugs have been associated with numerous side effects, which include skin rashes and myelo-suppression. Therefore, it is of interest to explore compounds from natural source having drug-like properties without side effect. This study focuses on the screening of compounds from Cannabis sativa against malaria Plasmodium falciparum dihydrofolate reductase for antimalarial properties using Glide (Schrodinger maestro 2018-1). The result showed that phytochemicals from Cannabis sativa binds with a higher affinity and lower free energy than the standard ligand with isovitexin and vitexin having a glide score of -11.485 and -10.601 respectively, sophoroside has a glide score of -9.711 which is lower than the cycloguanil (co-crystallized ligand) having a glide score of -6.908. This result gives new perception to the use of Cannabis sativa as antimicrobial agent.

Keywords: Cannabis sativa; Molecular docking; glide; pfDHR-TS; rule of five.

Figure 1

A picture of Cannabis sativa is given .

Figure 2

Showing the correlation graph between the experimentally determined pIC50 of pfDHFR andtheir docked scores. r² (correlation of determination) of 0.8374 was observed which denotes that Docking experiment can reproduce the experimentally determined values of the inhibitors

Figure 3

2D stick diagram of (a) isovitexin; (b) lariciresinol; (c) vifexin; (d) sophoroside illustrating hydrogen bonds and pi-pi stacking formed with the aminoacid residues at the binding pocket of pfDHFR-TS.