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<p>Because of their potential for use in drug delivery and other therapeutic interventions, carbon nanotubes and drug interactions have attracted a lot of attention recently. Molnupiravir, an antiviral drug, has exhibited promising characteristics in the treatment of viral infections, including the COVID-19 virus. Understanding its adsorption behavior on SWCNTs is essential for optimizing drug delivery systems and enhancing drug efficacy. In this work, we have investigated the adsorption of Molnupiravir on SWCNTs using a strong Density Functional Theory (DFT) framework. DFT calculations offer an influential contrivance for understanding the electronic structure, bonding, and energy changes associated with this interaction. This study delves into a thorough examination of the adsorption behavior and the Gibbs free energy associated with the interaction of Molnupiravir drug with SWCNTs. Employing a comprehensive DFT methodology, this research provides a detailed exploration of the molecular-level interactions and their implications. Our analysis reveals the intricate details of the adsorption process. We explore the electronic structure of the drug-nanotube complex, shedding light on the nature of the intermolecular exchanges. Furthermore, we calculate the Gibbs free energy of the system, providing insights into the thermodynamic stability and feasibility of the adsorption process. This comprehensive study advances our understanding of the interaction between Molnupiravir and SWCNTs. The insights gained from this research can guide the scheme and growth of drug delivery schemes and nanotherapeutics. Ultimately, this work contributes to the broader field of nanomedicine and molecular modeling, offering potential avenues for the efficient delivery of antiviral drugs.</p>

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In-depth investigation of adsorption properties and non-covalent interaction analysis for molnupiravir drug (antiviral agent for SARS-CoV-2) on single-walled carbon nanotubes: a comprehensive D.F.T. analysis

  • 期刊论文

  • 发表日期：

    2025年6月6日

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  • Anoop Kumar Pandey,
  • Shashwat Shukla,
  • O. P. Yadav,
  • Vijay Singh,
  • Apoorva Dwivedi

摘要

Because of their potential for use in drug delivery and other therapeutic interventions, carbon nanotubes and drug interactions have attracted a lot of attention recently. Molnupiravir, an antiviral drug, has exhibited promising characteristics in the treatment of viral infections, including the COVID-19 virus. Understanding its adsorption behavior on SWCNTs is essential for optimizing drug delivery systems and enhancing drug efficacy. In this work, we have investigated the adsorption of Molnupiravir on SWCNTs using a strong Density Functional Theory (DFT) framework. DFT calculations offer an influential contrivance for understanding the electronic structure, bonding, and energy changes associated with this interaction. This study delves into a thorough examination of the adsorption behavior and the Gibbs free energy associated with the interaction of Molnupiravir drug with SWCNTs. Employing a comprehensive DFT methodology, this research provides a detailed exploration of the molecular-level interactions and their implications. Our analysis reveals the intricate details of the adsorption process. We explore the electronic structure of the drug-nanotube complex, shedding light on the nature of the intermolecular exchanges. Furthermore, we calculate the Gibbs free energy of the system, providing insights into the thermodynamic stability and feasibility of the adsorption process. This comprehensive study advances our understanding of the interaction between Molnupiravir and SWCNTs. The insights gained from this research can guide the scheme and growth of drug delivery schemes and nanotherapeutics. Ultimately, this work contributes to the broader field of nanomedicine and molecular modeling, offering potential avenues for the efficient delivery of antiviral drugs.