Green Synthesis, Multitargeted Molecular Docking and ADMET Studies of Chalcones Based Scaffold as Anti-Breast Cancer Agents

Abstract

Green synthesis of chalcones is a new alternative to traditional methods, which is eco-friendly and require no solvents. The chalcones exert their anticancer action by the different mechanisms by acting through various targets. The study aimed to synthesise chalcones by green chemistry approach using grinding technique and check their molecular interactions and pharmacokinetic profile by in silico studies. Their anti-breast cancer action was analysed by MTT assay against human breast cancer cells. ADMET and physicochemical properties emphasised the drug-likeness and bioavailability of the synthesised chalcones. All the twelve synthesised chalcones interacted well with the three cancer targets (3ERT, 4OAR and 4WKQ). Among them, the top chalcones were PR2 and PR3, excellently interacting with the targets, which are following the in vitro studies. PR2 and PR3 have obtained good cytotoxic action against human breast cancer cells. Based on these results, it is concluded that the synthesised chalcones can be utilised as leads as anti-breast cancer agents, which can be verified by in vivo studies as future studies.