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<p>Chandipura Virus (CHPV) poses a significant public health challenge in India, specifically impacting children who are at a higher risk of developing Acute Encephalitis Syndrome (AES). There is a substantial lack of effective antiviral treatments for CHPV. This study delves into the potential antiviral properties of <i>Onosma bracteata</i> Wall., a traditional medicinal plant. Utilizing in-silico techniques, such as molecular docking with AutoDock Vina, and molecular dynamics simulations using GROMACS and SWISS-MODEL repository, we evaluated the interactions between the phytochemicals of <i>O. bracteata</i> and the N protein of CHPV. Our evaluation has uncovered several important compounds: Pulmonarioside C, Eritrichin, and P-Coumarinic Acid Ester of Trigonotin A. Phytochemicals including Pulmonarioside C, Eritrichin, and P-Coumarinic Acid Ester of Trigonotin A exhibited significant binding affinities of −8.7, −7.5, and −7.4&#xa0;kcal/mol, respectively, with the N protein of CHPV. The binding energies exceed those of conventional antiviral medications, including Remdesivir (−7.4&#xa0;kcal/mol) and Nevirapine (−6.0&#xa0;kcal/mol). Nonetheless, the computational methods exhibit limitations, including insufficient accuracy in solvation effects and dependence on modeled proteins. Although the in-silico findings are encouraging, it is crucial to conduct experimental validation via in vitro and in vivo studies to verify their efficacy, as the experiments are conducted on a modelled protein. This study emphasizes the potential of integrating traditional medicine with computational tools to develop innovative antiviral therapies, despite existing limitations.</p>

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In-silico screening, molecular dynamics simulation and ADME evaluation of Onosma bracteata Wall. for antiviral activity against Chandipura virus

  • 期刊论文

  • 发表日期：

    2025年4月25日

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  • Bhavinkumar Gayakvad,
  • Kshipra Chauhan,
  • Vaibhav Bhatt,
  • Devang J. Pandya,
  • Sanjay Chauhan,
  • Dignesh Khunt,
  • Udaykumar G. Vegad

摘要

Chandipura Virus (CHPV) poses a significant public health challenge in India, specifically impacting children who are at a higher risk of developing Acute Encephalitis Syndrome (AES). There is a substantial lack of effective antiviral treatments for CHPV. This study delves into the potential antiviral properties of Onosma bracteata Wall., a traditional medicinal plant. Utilizing in-silico techniques, such as molecular docking with AutoDock Vina, and molecular dynamics simulations using GROMACS and SWISS-MODEL repository, we evaluated the interactions between the phytochemicals of O. bracteata and the N protein of CHPV. Our evaluation has uncovered several important compounds: Pulmonarioside C, Eritrichin, and P-Coumarinic Acid Ester of Trigonotin A. Phytochemicals including Pulmonarioside C, Eritrichin, and P-Coumarinic Acid Ester of Trigonotin A exhibited significant binding affinities of −8.7, −7.5, and −7.4 kcal/mol, respectively, with the N protein of CHPV. The binding energies exceed those of conventional antiviral medications, including Remdesivir (−7.4 kcal/mol) and Nevirapine (−6.0 kcal/mol). Nonetheless, the computational methods exhibit limitations, including insufficient accuracy in solvation effects and dependence on modeled proteins. Although the in-silico findings are encouraging, it is crucial to conduct experimental validation via in vitro and in vivo studies to verify their efficacy, as the experiments are conducted on a modelled protein. This study emphasizes the potential of integrating traditional medicine with computational tools to develop innovative antiviral therapies, despite existing limitations.