Synthesis and in vitro anticancer activity of brevifoliol derivatives substantiated by in silico approach

Abstract

Five novel derivatives 1a, 1b, 1c, 2 and 3 of brevifoliol were synthesized. The structures of all the synthesized derivatives were established on the basis of IR, 1H NMR, 13C NMR and mass spectral data. All the five derivatives were tested for in vitro cytotoxicity against four human cancer cell lines. The result showed that compound 1a, 1b and 1c exhibited significant inhibition of cell growth. The mechanism of action of novel glucosidated derivatives have been explored by in silico molecular docking for anticancer activity against human lung, prostate and cervix cancer cell lines. Based on reported experimental activities on human cancer cell lines, specific molecular targets (e.g. microtubule in case of human lung cancer cell line A-549; indoleamine 2,3-dioxygenase in case of prostate cancer cell lines PC-3 and DU-145 and uridine phosphorylase 1 in case of Hela cell line) have been selected for docking studies and successfully validated for anticancer activity of brevifoliol derivatives.