Abstract

IN SILICO COMPUTATIONAL STUDY OF CHROMONE SCAFFOLDS AS DENGUE RDRP INHIBITORS

V. Niraimathi* and L. Anisaa

ABSTRACT

Dengue fever is a severe viral infection with limited treatment options and high fatality rates. In this study, we employed in silico computational methods to evaluate the potential of chromone scaffolds as inhibitors of the dengue virus RNA-dependent RNA polymerase (RdRp). RdRp is a key enzyme involved in viral replication and is an attractive target for antiviral drug development. Using in silico techniques, we assessed the drug likeness, antiviral potency, and toxicity properties of several designed chromone compounds. Autodock, molecular docking software, was utilized to predict the binding affinities between the chromone ligands and the DENV NS5 protein, which serves as the target for inhibiting RdRp activity. Our results demonstrated that all the designed chromone compounds exhibited favorable drug likeness and were non-toxic. Among the tested ligands, ligand A3 showed the highest binding energy (-6.61 kcal/mol) with the DENV NS5 protein, suggesting strong affinity and potential inhibitory activity against dengue virus RdRp.

Keywords: Dengue RdRp, Chromone, Drug likeness, Molecular docking, Toxicity.