Abstract

FLAVONOIDS FROM PIPER BETLE: A COMPUTATIONAL APPROACH TO TARGET NRAS-DRIVEN MELANOMA

Ayobami Fidelix*, Akingbade Tomilola Victor, Jatin Jangra, Olutola Adeyemo and Adeniyi Damilola Blessing

ABSTRACT

Mutations in the NRAS oncogene are a key driver of melanoma, a highly aggressive form of skin cancer. Therefore, it is of interest to report the Molecular docking analysis of flavonoids from Piper betle with the NRAS oncogene protein. Several flavonoids, including quercetin, myricetin, and fisetin, with high binding affinities to NRAS, comparable to Dabrafenib is observed. Molecular dynamics simulations validated the stability and favorable molecular interactions of the top-scoring flavonoids with NRAS. Binding free energy calculations using the MM-PBSA approach highlighted myricetin as having the strongest binding affinity (-21.21 kcal/mol) to NRAS, surpassing dabrafenib (-20.54 kcal/mol) for further consideration.

Keywords: .