In silico approach to explore anti-chikungunya potential of Schiff's bases with benzene and pyrimidine moieties

In this study, hydrazone derivatives (D1-D3) were synthesized aiming to evaluate its anti-chikungunya activity using in silico approach. Density functional theory calculation showed that the electronic density lies on the central aromatic rings of these molecules. Best confirmer, with minimum energy of these hydrazones, was selected for docking studies against the protein (PDB: ID 3gpg) to discover the anti-chikungunya potential. Significant interactions were observed between these compounds and with the amino acids of the active site of protein 2vbc. Based on the computational approach, it could be suggested that the proposed compounds have strong anti-chikungunya actives and could be further investigated as potential anti-chikungunya drug.

Automated summary

In this study, hydrazone derivatives were synthesized for evaluating their anti-chikungunya activity using computational methods. The electronic density of these molecules was found to concentrate on the central aromatic rings. The docking studies revealed significant interactions between the synthesized compounds and the active site of protein 2vbc. Based on the computational approach, these compounds showed strong potential as anti-chikungunya drugs and should be further investigated.