Synthesis ADMET molecular docking, MD simulation and MM-PBSA investigations of a novel hetero-steroid with Anti-proliferative and Anti-inflammatory properties

Abstract

Two novel steroidal derivatives 2 and 3were synthesized, one by aldol condensation and the other by further reaction of the adduct formed, with ethyl cyanoacetate. The synthesized compounds have been characterized using ¹H, ¹³C NMR, UV and FT-IR Spectroscopy. The in-silico identification of potential anticancer and anti-inflammatory activity with regard to the synthesized compounds was performed. ADMET analysis of the synthesized compounds were performed to check their pharmacokinetic behaviour as well as potential ability to act as major drug candidates. Docking and molecular dynamics simulations provided insights into synthesized compounds that binds in the active sites of all the proteins selected strongly indicating that both of them can act as versatile anti-cancer and anti-inflammatory drug while ADMET analysis showed compound 2 to be least toxic and depicts good absorption pattern which can further contribute as major bioactive compound with therapeutic potential.