Computational Studies Synthesis and Biological Activity of Few Chalcones and Pyrimidines

Abstract

The process for drug discovery and development is challenging, time consuming and newlineexpensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut, newlineassisting in the expedition of this long process and potentially reducing the cost of newlineresearch and development. newlineCancer is a major public health problem worldwide and it is second leading cause of newlinethe death in the world. Considering its high mortality rate many proteins that are newlinelinked to cancer have been target for therapy, with one of them being the epidermal newlinegrowth receptor factor receptor (EGFR). Owing to importance of chalcones and newlinepyrimidine as cancer chemotherapeutic agents that have a larger scope towards the newlinedevelopment of anticancer agents. newlineDuring the course of my present work we have reported design, molecular docking newlinestudies, synthesis and pharmacological evaluation of chalcones and pyrimidines. newlineLigands are designed for inhibition of epidermal growth factor receptor. We have newlineused molecular docking approach for evaluation of designed compounds for their newlineamino acid interactions and binding affinity with target protein EGFR. Further Insilco newlineapproaches have been used for predication of ADME properties, drug likeness and newlinetoxicity of the compounds. newlineChalcones and pyrimidines are then synthesized by Claisen Schmidt condensation newlinewhich involves the condensation between an aromatic aldehyde or ketone with an newlinealiphatic ketone or aldehyde catalyzed by the presence of dilute alkali. All the newlinesynthesized compounds were characterized by spectroscopic methods like IR, MS and newlineNMR techniques. Anticancer and antioxidant activity of synthesized compounds newline