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

ABSTRACT: 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 dru

SUBMITTER: Chandran K 

PROVIDER: S-EPMC9411403 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature