In Silico studies of bioactive compounds from Cleome gynandra plant with inhibitory activity against breast cancer

Breast cancer (BC) is one of the commonest cancers among women globally.The methanol extract of Cleome gynandra (MECG) possesses very good antioxidant properties, which may be due to the presence of phenolic substances and flavonoids, and also Cleome gynandra leaf extracts showed free radical scavenging capacity.The primary purpose of molecular docking is to predict the affinity of a drug candidate to bind with the protein and form the most stable complex and also helps in reducing cost and time in drug design.Mainly 5 proteins i.e.ER, PR, Ki-67, Nf-kB p65, and Caspase 3 were selected based on their involvement in the cancer development and their progression.The five-lead compound was subjected to drug-likeness, ADME profile, and toxicity analysis by using the bioinformatics online tool pre-ADMET.Glucocapparin compound showed more docking score when interacting with estrogen receptors, whereas progesterone receptors and phytosterols had the highest docking score.The interaction between Ki-67 and all bioactive compounds showed that 2-oxazolidinethione, 5-ethyl-5-methyl-, (S) have the highest docking score.The interaction between Lascorbic acid with Caspase 3 revealed the highest interaction with docking score, and Nf-kb p65 protein showed the highest docking score with glucocapparin.