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<p>We use Density Functional Theory (DFT) to study the electronic characteristics of SARS-CoV-2 inhibition. We also probe the role of critical viral elements (main protease (Mpro), spike receptor-binding domain (RBD), as well as potent antiviral agents (remdesivir, nirmatrelvir, and quercetin). The quantum-level behaviour of these interactions are evaluated using the frontier molecular orbital and the adsorption energy. Second, it investigates the binding performance and the activity of the nanomaterials (ZnO, graphene, TiO<sub>2</sub>, MOF-5) on viral proteins. Here, strong interactions between MOF-5 and graphene are observed, primarily through π–π stacking and covalent bonding. We provide a rational basis for molecular and nanoscale inhibitors, as well as a pre-cognition and prognostic framework for screening future agents and designing new antiviral materials.</p>

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Quantum-Informed DFT Study of SARS-CoV-2 Protein–Inhibitor Binding and Nanomaterial Interactions for Antiviral Design

  • 期刊论文

  • 发表日期：

    2026年2月10日

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  • Abhay P. Srivastava,
  • Brijesh K. Pandey

摘要

We use Density Functional Theory (DFT) to study the electronic characteristics of SARS-CoV-2 inhibition. We also probe the role of critical viral elements (main protease (Mpro), spike receptor-binding domain (RBD), as well as potent antiviral agents (remdesivir, nirmatrelvir, and quercetin). The quantum-level behaviour of these interactions are evaluated using the frontier molecular orbital and the adsorption energy. Second, it investigates the binding performance and the activity of the nanomaterials (ZnO, graphene, TiO2, MOF-5) on viral proteins. Here, strong interactions between MOF-5 and graphene are observed, primarily through π–π stacking and covalent bonding. We provide a rational basis for molecular and nanoscale inhibitors, as well as a pre-cognition and prognostic framework for screening future agents and designing new antiviral materials.