Abstract

IN SILICO DESIGN OF 1,2-BENZOPYRONE DERIVATIVES

Aryadevi S.*, Krishnenthu K. R., Aneena Aliyar, Sumi Aisha Salim, Neethu Shaji and Sabu M. C.

ABSTRACT

Drug discovery refers to the process by which new molecules are identified, designed, and developed for clinical use. The process of drug discovery is very much complex and requires an interdisciplinary effort to design effective and commercially feasible drug. Drug design involves the process of discovering new molecules based on the understanding of biological targets and their interactions with potential drugs. The problems with conventional methods are long design cycle and high cost. Modern approach of drug design with the help of informatic technologies and computational methods has speeded up the drug discovery process in an efficient manner. In silico drug design refers to the use of computer simulations and modelling to discover and optimize new drug candidates. The present study focuses on the development of 1,2- benzopyrone commonly called as coumarin derivatives with the aid of various computational software. Five novel derivatives of coumarin namely CO1, CO2, CO3, CO4, CO5 are drawn using ACD Lab Chemsketch. Properties such as Log P, Molecular weight, and pharmacological actions were determined using various software. Docking were done for five novel ligand molecules for Anti-inflammatory and Anti-oxidant activity using selected targets. The derivatives with maximum binding affinity can be developed after further studies as promising therapeutically active moieties.

Keywords: In silico drug design, Coumarin, Anti-inflammatory activity, Antioxidant activity, Drug discovery.