Evaluation of drug candidature of some anthraquinones from Morinda citrifolia L. as inhibitor of human dihydrofolate reductase enzyme: Molecular docking and in silico studies

•Molecular docking of antraquinones.•To develop better antifolates.•Inhibitors of DHFR.

Dihydrofolate reductase (DHFR) plays a vital role in the DNA synthesis by reducing dihydrofolic acid to tetrahydrofolic acid which is an essential component for nucleotide biosynthesis. DHFR has been an attractive target for chemotherapy of many diseases including cancer. Synthetic ligands like methotrexate (MTX), act as potential anti metabolites by mimicking the substrate dihydrofolic acid (DHFA) they inhibit the activity of DHFR antagonistically. In this study, molecular docking and in silico studies were carried out in an attempt to evaluate the drug candidature of some antraquinones, (damnacanthal, nordamnacanthal, morindone, rubiadin, and Lucidin) as inhibitors of human dihydrofolate reductase enzyme, in order to develop better antifolates drugs. The molecular docking study suggested that these compounds can act as a putative inhibitor of hDHFR.