Docking simulation and ADMET prediction based investigation on the phytochemical constituents of Noni (Morinda citrifolia) fruit as a potential anticancer drug.

Morinda citrifolia is a traditional plant used in Asian and African countries for its wide nutraceutical and therapeutic effects for the treatment of various ailments. The fruit of M. citrifolia has various biological properties such as anti-bacterial, anti-oxidant, anti-cancer. Using the molecular docking based investigation; we explored around twenty three bioactive phytochemicals in M. citrifolia fruit against human cancer. MAPK6 (mitogen-activated protein kinase 6) was selected as target protein and these twenty three phytochemicals along with a known MAPK6 inhibitor were docked against the target protein. The docking scores of the bioactive phytochemicals against MAPK6 protein range between - 4.5 kcal/mol to - 7.9 kcal/mol and the docking score of the standard drug (CID: 447077) was - 7.3 kcal/mol. Based on the binding affinity five phytochemicals asperuloside (- 6.7 kcal/mol), asperulosidic acid (- 7.2 kcal/mol), deacetylasperulosidic acid (- 7.0 kcal/mol), eugenol (- 6.8 kcal/mol) and rutin (- 7.9 kcal/mol) were chosen for further evaluation. These five compounds were further investigated through RC plot analysis, density function theory and ADMET properties. Stable linkage of protein-ligand interaction was observed through RC plot, density function theory showed the structural stability and reactivity of bioactive compounds through the energy gap between HOMO and LUMO and the ADMET (adsorption, distribution, metabolism, excretion and toxicity) studies showed the safety profile of the bioactive compounds. These in silico results support the utilization of M. citrifolia fruit in the traditional medication and the initiation for the development of new drug against human cancer through in vivo and in vitro evaluation. Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-022-00130-4.