Abstract

IN-SILICO INVESTIGATION OF PYRIMIDINE DERIVATIVE UNVEILING ANTICANCER, ANTIMALARIAL AND ANTIOXIDANT POTENTIAL THROUGH MOLECULAR DOCKING

Venkataraman S.*, Sooriya A., Sridhar P., Srihari Prasanth S., Subash R., Subash V. M., Dr. S. K. Senthil Kumar

Abstract

Pyrimidine derivatives have their wide spectrum of pharmacological properties, making for their therapeutic development. In this study, the in-silico approach was investigated the potential of anti-cancer, antimalarial and anti-oxidant activity of selected pyrimidine derivative. Molecular docking studies was conducted using SWISSDOCK and other tools to evaluate the binding affinity of these selected compounds against the target protein: Human Cyclin-Dependent Kinase 2(1hck) for anticancer activity, crystal structure of plasmodium falciparum dihydroorotate dehydrogenase(3o8a) for anti-malarial and crystal structure of a mammalian 2-cysperoxiredoxin-HPB23(1qq2) for antioxidant activity. The selected compound was also analyzed ADME (Absorption, Distribution, Metabolism and Excretion) properties and drug-likeness using the SWISSADME. The results of several derivative shows strong binding affinity which includes multi-target therapeutic agents.

Keywords: Pyrimidine Derivative, Anticancer, Antimalarial, Antioxidant, Molecular Docking.