ANTIVIRAL STUDY OF SCHIFF BASE VANILLIN DERIVATIVES AGAINST NS2B-NS3 PROTEASE OF ZIKA VIRUS BASED ON PHARMACOPHORE MODELLING AND MOLECULAR DOCKING = (Kajian Antiviral Terbitan Vanillin Bes-Schiff Terhadap NS2B-NS3 Protease Virus Zika Berdasarkan Pemodelan Farmakofor dan Dok Molekul)

Woon, Yi Law and Mohd Razip, Asaruddin and Showkat, Ahmad Bhawani (2023) ANTIVIRAL STUDY OF SCHIFF BASE VANILLIN DERIVATIVES AGAINST NS2B-NS3 PROTEASE OF ZIKA VIRUS BASED ON PHARMACOPHORE MODELLING AND MOLECULAR DOCKING = (Kajian Antiviral Terbitan Vanillin Bes-Schiff Terhadap NS2B-NS3 Protease Virus Zika Berdasarkan Pemodelan Farmakofor dan Dok Molekul). Malaysian Journal of Analytical Sciences, 27 (6). pp. 1300-1325. ISSN 1394-2506

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Abstract

The Zika virus (ZIKV) is a mosquito-borne virus spread by the bite of Aedes aegypti and Aedes albopictus mosquitoes. The outbreak of the virus resulted in the 2015-2016 ZIKV epidemic, in which later Public Health Emergency of International Concern was declared by the World Health Organization (WHO). Despite the complications following the infection of ZIKV, clinically approved therapeutic agents and vaccines are still unavailable for the treatment of ZIKV. Schiff base vanillin derivatives, derived from vanillin and primary amines, were reported for their potential antiviral activity against a several viruses, including influenza virus and SARS coronaviruses. Therefore, they were aimed to be tested for their in silico antiviral activity against ZIKV NS2BNS3 protease. In this research, ligand-based pharmacophore modelling was employed to analyse the antiviral activity of Schiff base vanillin derivatives. They were imported as test sets in the pharmacophore model generated from a list of training sets, which are reported drugs against ZIKV. Furthermore, structure-based molecular docking was also performed to analyse the docking performances of the Schiff base vanillin derivatives in the crystal structure of ZIKV NS2B-NS3 protease in a complex with a boronate inhibitor (PDB: 5LC0). The analyses were based on pharmacophore scores, binding affinities and matching interactions in comparison with the 5LC0 ligand in the active site. Based on the findings via ligand-based pharmacophore modelling and structure-based molecular docking, it was discovered that a number of Schiff base vanillin derivatives showed poten.

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