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COVID-19 pandemic has created a serious risk for public health around the world. Due to the absence of an effective therapy against coronavirus 2, the number of infected patients and deaths has been very high. In silico tools have been useful for researching possible medications, reusing existing established therapies, and doing bioinformatics investigation of SARS-CoV-2 structures. The structure-based virtual screening (SBVS) was applied on the highly comparable medication remdesivir, chosen from the PubChem database to supply novel, very stable major protease (Mpro) inhibitors for SARS-CoV-2. The analysis was performed on 32 compounds, utilizing the AutoDock VINA tool associated with PyRx 0.8. Considering the energy of ligand binding, four compounds were chosen and then were subject to prediction of pharmacokinetic properties. Among the 30 selected compounds, CID51041118 was selected as high-potent anti- COVID-19.

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Identifying NovelSARS-Cov-2 Inhibitors Using a Structure-Based Virtual Screening Approach

  • 会议论文

  • 发表日期：

    2025年

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  • Loubna Taidi,
  • Sokaina El Khamlichi,
  • Amal Maurady

摘要

COVID-19 pandemic has created a serious risk for public health around the world. Due to the absence of an effective therapy against coronavirus 2, the number of infected patients and deaths has been very high. In silico tools have been useful for researching possible medications, reusing existing established therapies, and doing bioinformatics investigation of SARS-CoV-2 structures. The structure-based virtual screening (SBVS) was applied on the highly comparable medication remdesivir, chosen from the PubChem database to supply novel, very stable major protease (Mpro) inhibitors for SARS-CoV-2. The analysis was performed on 32 compounds, utilizing the AutoDock VINA tool associated with PyRx 0.8. Considering the energy of ligand binding, four compounds were chosen and then were subject to prediction of pharmacokinetic properties. Among the 30 selected compounds, CID51041118 was selected as high-potent anti- COVID-19.