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Discovery of novel HBV core protein inhibitors by high throughput virtual screening

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dc.contributor.authorSanchitra, Jahanvi
dc.contributor.authorDebnath, Abhijit
dc.contributor.authorSingh, Anil kumar
dc.contributor.authorJha, Abhimanyu Kumar
dc.contributor.authorSingh, Rajesh Kumar
dc.date.accessioned2025-07-09T06:17:06Z
dc.date.available2025-07-09T06:17:06Z
dc.date.issued2025
dc.description.abstractHepatitis B Virus (HBV) constitutes a chronic viral infection with limited therapeutic options and a significant global health challenge. The virus lifecycle intricacy significantly relies on the core protein crucial for virus structure stability and interaction with host cells thus contributing to the infection’s persistence and severity. This study employs advanced techniques for the identification of novel core protein inhibitors through the screening of two chemical databases ZINC and BIMP utilizing computational methods such as structure-based virtual screening, drug-likeness, ADME, toxicity, consensus molecular docking, density functional theory, and 100 ns molecular dynamics simulation. The compound ZINC00674395 possesses high affinity and specificity towards core protein demonstrating drug-like properties, favorable ADME profiles, non-toxicity, and favorable electronic configuration with high stability at the core protein active site thus highlighting its potential as a therapeutic agent. These findings offer new insights into core protein interaction and pave the way for developing effective HBV therapeutics. © The Author(s) 2025.
dc.identifier.doihttps://doi.org/10.1038/s41598-025-97242-6
dc.identifier.issn20452322
dc.identifier.urihttps://dl.bhu.ac.in/ir/handle/123456789/111895
dc.publisherNature Research
dc.subjectComputational drug discovery
dc.subjectConsensus molecular Docking
dc.subjectHBV capsid assembly inhibitors
dc.subjectMolecular dynamics simulation
dc.subjectStructure-based virtual screening
dc.titleDiscovery of novel HBV core protein inhibitors by high throughput virtual screening
dc.typeArticle
dspace.entity.typePublication
journal.titleScientific Reports
journalvolume.identifier.volume15

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