Abstract

IN SILICO DESIGN OF NOVEL PYRIMIDINE DERIVATIVES

Vaishno P. S.*, Muhammad Shiyad M. P., 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 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 focusses on the development of Pyrimidine derivatives with the aid of various computational software. Five novel derivatives of Pyrimidine namely S1, S2, S3, S4 and S5 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-convulsant and Anti-neoplastic Activity using selected targets. The derivatives with maximum binding affinity can be developed after further studies as promising therapeutically active moieties.

Keywords: Pyrimidine, In silico, Anti-neoplastic and Anti-convulsant, AutoDock Vina, PDB.