Silica bonded N-(propylcarbamoyl)sulfamic acid (SBPCSA) as a highly efficient and recyclable solid catalyst for the synthesis of Benzylidene Acrylate derivatives: Docking and reverse docking integrated approach of network pharmacology

摘要

A green approach has been developed for the synthesis of a series of benzylidene acrylate 3(a-p) from differently substituted aromatic/heterocyclic aldehydes and ethyl cyanoacetate in excellent yields (90-98%), and employing silica bonded N-(Propylcarbamoyl)sulfamic acid as a recyclable catalyst under solvent-free condition. The molecular structure of compounds 3b, 3d and 3i were well supported by single-crystal X-ray crystallographic analysis. The present protocol bears wide substrate tolerance and is believed to be more practical, efficient, eco-friendly, and compatible as compared to existing methods. In-silico approaches were implemented to find the biochemical and physiological effects, toxicity, and biological profiles of the synthesized compounds to determine the expected biological nature and confirm a drug-like compound. A molecular docking study of the expected biologically active compound was performed to know the hypothetically binding mode with the receptor. Also, reverse docking is applied to recognize receptors from unknown protein targets for drug-like compounds to explain poly-pharmacology and binding postures with different receptors.