<em>In silico</em> analysis of <em>Cyclea</em> <em>peltata</em> (Lam.) Hook.f. & Thomson root extract for docking studies of the compound β‑estradiol

Abstract

The present study on drug development finds suitable inhibitors for breast cancer from the plant compound of <em>Cyclea peltata</em> root extract. Selected compounds from chromatographic studies were consequently taken in for docking studies with highly influential breast cancer proteins in order to check the binding affinity of the compounds. Out of 80 complexes docked with Schrodinger Glide module, four complexes showed highest energy score. Among these β - estradiol showed multiple interactions with more than one protein and having higher affinity towards PALB2. Further, Molecular dynamics simulation for the protein complex of PALB2 done by Macro model for 20 nanoseconds revealed the protein had feasible deviation and fluctuation from root mean square calculations. Based on this study, we can conclude that the compound β - estradiol can be a good inhibitor for breast cancer diseased pathway including PALB2 protein.