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10.1080/07391102.2020.1776639

http://scihub22266oqcxt.onion/10.1080/07391102.2020.1776639
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suck abstract from ncbi


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pmid32476574      J+Biomol+Struct+Dyn 2021 ; 39 (12): 4316-4333
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  • Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms #MMPMID32476574
  • Quimque MTJ; Notarte KIR; Fernandez RAT; Mendoza MAO; Liman RAD; Lim JAK; Pilapil LAE; Ong JKH; Pastrana AM; Khan A; Wei DQ; Macabeo APG
  • J Biomol Struct Dyn 2021[Aug]; 39 (12): 4316-4333 PMID32476574show ga
  • The novel coronavirus SARS-CoV2, the causative agent of the pandemic disease COVID-19, emerged in December 2019 forcing lockdown of communities in many countries. The absence of specific drugs and vaccines, the rapid transmission of the virus, and the increasing number of deaths worldwide necessitated the discovery of new substances for anti-COVID-19 drug development. With the aid of bioinformatics and computational modelling, ninety seven antiviral secondary metabolites from fungi were docked onto five SARS-CoV2 enzymes involved in viral attachment, replication, post-translational modification, and host immunity evasion infection mechanisms followed by molecular dynamics simulation and in silico ADMET prediction (absorption, distribution, metabolism, excretion and toxicity) of the hit compounds. Thus, three fumiquinazoline alkaloids scedapin C (15), quinadoline B (19) and norquinadoline A (20), the polyketide isochaetochromin D1 (8), and the terpenoid 11a-dehydroxyisoterreulactone A (11) exhibited high binding affinities on the target proteins, papain-like protease (PLpro), chymotrypsin-like protease (3CLpro), RNA-directed RNA polymerase (RdRp), non-structural protein 15 (nsp15), and the spike binding domain to GRP78. Molecular dynamics simulation was performed to optimize the interaction and investigate the stability of the top-scoring ligands in complex with the five target proteins. All tested complexes were found to have dynamic stability. Of the five top-scoring metabolites, quinadoline B (19) was predicted to confer favorable ADMET values, high gastrointestinal absorptive probability and poor blood-brain barrier crossing capacities.Communicated by Ramaswamy H. Sarma.
  • |*COVID-19[MESH]
  • |*RNA, Viral[MESH]
  • |Communicable Disease Control[MESH]
  • |Drug Discovery[MESH]
  • |Endoplasmic Reticulum Chaperone BiP[MESH]
  • |Enzyme Inhibitors[MESH]
  • |Humans[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Protein Processing, Post-Translational[MESH]
  • |SARS-CoV-2[MESH]


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