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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)

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)....

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Main Authors: Woon, Yi Law, Mohd Razip, Asaruddin, Showkat, Ahmad Bhawani
Format: Article
Language:English
Published: Malaysian Analytical Sciences Society (ANALIS) 2023
Subjects:
QR Microbiology
Online Access:http://ir.unimas.my/id/eprint/44043/1/ANTIVIRAL.pdf
http://ir.unimas.my/id/eprint/44043/
https://mjas.analis.com.my/mjas/v27_n6/v27_n6.html
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spelling my.unimas.ir.440432024-01-10T03:16:22Z http://ir.unimas.my/id/eprint/44043/ 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 Mohd Razip, Asaruddin Showkat, Ahmad Bhawani QR Microbiology 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. Malaysian Analytical Sciences Society (ANALIS) 2023 Article PeerReviewed text en http://ir.unimas.my/id/eprint/44043/1/ANTIVIRAL.pdf 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 https://mjas.analis.com.my/mjas/v27_n6/v27_n6.html
institution Universiti Malaysia Sarawak
building Centre for Academic Information Services (CAIS)
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Sarawak
content_source UNIMAS Institutional Repository
url_provider http://ir.unimas.my/
language English
topic QR Microbiology
spellingShingle QR Microbiology
Woon, Yi Law
Mohd Razip, Asaruddin
Showkat, Ahmad Bhawani
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)
description 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.
format Article
author Woon, Yi Law
Mohd Razip, Asaruddin
Showkat, Ahmad Bhawani
author_facet Woon, Yi Law
Mohd Razip, Asaruddin
Showkat, Ahmad Bhawani
author_sort Woon, Yi Law
title 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)
title_short 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)
title_full 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)
title_fullStr 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)
title_full_unstemmed 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)
title_sort 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)
publisher Malaysian Analytical Sciences Society (ANALIS)
publishDate 2023
url http://ir.unimas.my/id/eprint/44043/1/ANTIVIRAL.pdf
http://ir.unimas.my/id/eprint/44043/
https://mjas.analis.com.my/mjas/v27_n6/v27_n6.html
_version_ 1789430354322391040
score 13.211869

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