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  • Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M(pro)) #MMPMID32610445
  • Sayed AM; Alhadrami HA; El-Gendy AO; Shamikh YI; Belbahri L; Hassan HM; Abdelmohsen UR; Rateb ME
  • Microorganisms 2020[Jun]; 8 (7): ä PMID32610445show ga
  • The main protease (M(pro)) of the newly emerged severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was subjected to hyphenated pharmacophoric-based and structural-based virtual screenings using a library of microbial natural products (>24,000 compounds). Subsequent filtering of the resulted hits according to the Lipinski's rules was applied to select only the drug-like molecules. Top-scoring hits were further filtered out depending on their ability to show constant good binding affinities towards the molecular dynamic simulation (MDS)-derived enzyme's conformers. Final MDS experiments were performed on the ligand-protein complexes (compounds 1-12, Table S1) to verify their binding modes and calculate their binding free energy. Consequently, a final selection of six compounds (1-6) was proposed to possess high potential as anti-SARS-CoV-2 drug candidates. Our study provides insight into the role of the M(pro) structural flexibility during interactions with the possible inhibitors and sheds light on the structure-based design of anti-coronavirus disease 2019 (COVID-19) therapeutics targeting SARS-CoV-2.
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  • suck abstract from ncbi

    ä 7.8 2020