NATURAL COMPOUNDS IN BREAST DRUG DISCOVERY: IN SILICO FILTERING OF PLANT COMPOUNDS AS ANTICANCER AGENT WITH A SYSTEMATIC COMPUTATIONAL BACKGROUND.

Abstract

Breast cancer is the most frequent cancer type and severe physical illness causing untold suffering to women. The inherited cases of breast cancer are due the occurrence of germ line mutation and rearrangement of the genome in the human BRCA gene, especially spontaneous change encountered with BRCA 1 gene.BRCA 1 protein has colossal therapeutic significance governed by the fact that its uncontrolled expression can be interrupted by small molecular candidates to negate the progression of cancer. In the modern drug discovery, molecules from herbal plants are of high therapeutic significance. In this present study, small molecules of plant origin with anticancer traits were chosen from the Duke’s database and are virtually screened against the target protein using glide. Four top-ranked promising hit molecules were later tested by means of QikProp to analyze pharmacokinetics potential. Cross validation study against available commercial drugs also yielded advantageous results. We underline the fact that group of molecules from Duke’s database could be a lead candidate to enter further in vitro studies which would help in breast cancer management.