ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

Zaib us Sama, Asif Jamal Khan, Fozia Rehman, Saima Gul, Sher Zaman Safi, Muhammad Imran, and Zia ud Din

Department of Chemistry, Women University Swabi, Swabi, Pakistan

E-mail: zaib.samaa@gmail.com

Received: 18 November 2022  Accepted: 25 March 2023

Abstract:

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.

Keywords: Biphenyl-based Schiff’s bases; Anti-chikungunya; Computation; Docking

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-02800-9

Chemical Papers 77 (8) 4489–4500 (2023)