3D-QSAR and molecular docking studies of peptide-hybrids as dengue virus NS2B/NS3 protease inhibitors

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dc.contributor.authorJitonnom, Jitrayut
dc.contributor.authorMeelua, Wijitra
dc.contributor.authorTue-nguen, Panthip
dc.contributor.authorSaparpakorn, Patchreenart
dc.contributor.authorHannongbua, Supa
dc.contributor.authorChotpatiwetchkul, Warot
dc.date.accessioned2026-08-06T10:46:18Z
dc.date.available2026-08-06T10:46:18Z
dc.date.issued2024-06-01
dc.description.abstractGlobal warming and climate change have made dengue disease a global health issue. More than 50 % of the world's population is at danger of dengue virus (DENV) infection, according to the World Health Organization (WHO). Therefore, a clinically approved dengue fever vaccination and effective treatment are needed. Peptide medication development is new pharmaceutical research. Here we intend to recognize the structural features inhibiting the DENV NS2B/NS3 serine protease for a series of peptide-hybrid inhibitors (R<inf>1</inf>–R<inf>2</inf>-Lys-R<inf>3</inf>-NH<inf>2</inf>) by the 3D-QSAR technique. Comparative molecular field analysis (q<sup>2</sup> = 0.613, r<sup>2</sup> = 0.938, r<sup>2</sup><inf>pred</inf> = 0.820) and comparative molecular similarity indices analysis (q<sup>2</sup> = 0.640, r<sup>2</sup> = 0.928, r<sup>2</sup><inf>pred</inf> = 0.693) were established, revealing minor, electropositive, H-bond acceptor groups at the R<inf>1</inf> position, minor, electropositive, H-bond donor groups at the R<inf>2</inf> position, and bulky, hydrophobic groups at the R<inf>3</inf> position for higher inhibitory activity. Docking studies revealed extensive H-bond and hydrophobic interactions in the binding of tripeptide analogues to the NS2B/NS3 protease. This study provides an insight into the key structural features for the design of peptide-based inhibitors of DENV NS2B/NS3 protease.
dc.identifier.citationChemico Biological Interactions, 396, 2024
dc.identifier.doi10.1016/j.cbi.2024.111040
dc.identifier.issn00092797
dc.identifier.other2-s2.0-85192979313
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/15697
dc.sourceChemico Biological Interactions
dc.subjectDengue fever
dc.subjectMolecular docking
dc.subjectNS2B/NS3pro
dc.subjectPeptide inhibitor
dc.subjectQSAR
dc.title3D-QSAR and molecular docking studies of peptide-hybrids as dengue virus NS2B/NS3 protease inhibitors
dc.typeArticle

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