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COVID-19 has triggered an intense worldwide search for low molecular weight inhibitors of a number of target proteins of the SARS-CoV-2 coronavirus responsible for the pandemic. However, the problem of creating an effective anti-coronavirus drug is still far from a final solution. We recently successfully applied our SOL docking program and subsequent quantum-chemical postprocessing to discover SARS-CoV-2 inhibitors in the Voronezh State University database containing approximately 20 000 organic compounds. Inspired by this success, in this work, we applied a developed methodology to screen the Chinese National Compound Library, CNCL, containing about 1 million molecules. The aim of the screening was to find inhibitors of the main protease of SARS-CoV-2. Two-stage docking of the whole CNCL using the SOL program followed by quantum chemical post-processing of 3 000 ligands with best docking characteristics resulted in 17 most promising and chemically diverse compounds for experiments testing.

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Docking and Post-Processing of 1 Million Molecules from the CNCL Database in Search of SARS-CoV-2 Mpro Inhibitors

  • 会议论文

  • 发表日期：

    2025年

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  • Alexey Sulimov,
  • Danil Kutov,
  • Ivan Ilin,
  • Vladimir Sulimov

摘要

COVID-19 has triggered an intense worldwide search for low molecular weight inhibitors of a number of target proteins of the SARS-CoV-2 coronavirus responsible for the pandemic. However, the problem of creating an effective anti-coronavirus drug is still far from a final solution. We recently successfully applied our SOL docking program and subsequent quantum-chemical postprocessing to discover SARS-CoV-2 inhibitors in the Voronezh State University database containing approximately 20 000 organic compounds. Inspired by this success, in this work, we applied a developed methodology to screen the Chinese National Compound Library, CNCL, containing about 1 million molecules. The aim of the screening was to find inhibitors of the main protease of SARS-CoV-2. Two-stage docking of the whole CNCL using the SOL program followed by quantum chemical post-processing of 3 000 ligands with best docking characteristics resulted in 17 most promising and chemically diverse compounds for experiments testing.