Drug-Receptor Interactions of New Isoxazole Scaffold against Breast and Skin Cancer Cell Lines

The electron rich oxygen and nitrogen exists at 1, 2 positions in a five membered ring system is known as isoxazole, an active pharmacophore. They are reported to be interesting synthons to synthesize various useful scaffolds of interesting biological activities. Herein, we report the synthesis of isoxazoles from ethoxy substituted chalcone derivatives on reaction with hydroxylamine hydrochloride in basic medium. All the compounds are characterized by spectroscopic methods. The present study is an effort to extend the utility of virtual drug-receptor interaction of isoxazoles on the active site of target inhibitor bound cytochrome P450 family oxidoreductase [PDB: 3PM0] for breast cancer cell line and pirin inhibiting target [PDB: 3ACL] for skin cancer cell lines respectively. Both the chloro and bromo substituted derivatives showed maximum interactions with minimum docking scores. In silico ADME–toxicity evaluation to predict the preliminary pharmacokinetic and toxicity profile of the synthesized compounds is also conducted. Copyright © VBRI Press.