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10.1016/j.jiph.2020.12.014

http://scihub22266oqcxt.onion/10.1016/j.jiph.2020.12.014
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suck abstract from ncbi


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pmid33493919      J+Infect+Public+Health 2021 ; 14 (2): 227-237
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  • Identification of potential SARS-CoV-2 entry inhibitors by targeting the interface region between the spike RBD and human ACE2 #MMPMID33493919
  • Gurung AB; Ali MA; Lee J; Farah MA; Al-Anazi KM
  • J Infect Public Health 2021[Feb]; 14 (2): 227-237 PMID33493919show ga
  • Coronavirus disease 2019 (COVID-19) is a fatal infectious disease caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). The virus infection is initiated upon recognition and binding of the spike (S) protein receptor-binding domain (RBD) to the host cell surface receptor, angiotensin-converting enzyme 2 (ACE2). Blocking the interaction between S protein and ACE2 receptor is a novel approach to prevent the viral entry into the host cell. The present study is aimed at the identification of small molecules which can disrupt the interaction between SARS-CoV-2 S protein and human ACE2 receptor by binding to the interface region. A chemical library consisting of 1,36,191 molecules were screened for drug-like compounds based on Lipinski's rule of five, Verber's rule and in silico toxicity parameters. The filtered drug-like molecules were next subjected to molecular docking in the interface region of RBD. The best three hits viz; ZINC64023823, ZINC33039472 and ZINC00991597 were further taken for molecular dynamics (MD) simulation studies and binding free energy evaluations using Molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and Molecular mechanics-Generalized Born surface area (MM-GBSA). The protein-ligand complexes showed stable trajectories throughout the simulation time. ZINC33039472 exhibited binding free energy value lower as compared to the control (emodin) with a higher contribution by gas-phase energy and van der Waals energy to the total binding free energy. Thus, ZINC33039472 is identified to be a promising interfacial binding molecule which can inhibit the interaction between the viral S protein and human ACE2 receptor which would consequently help in the management of the disease.
  • |Angiotensin-Converting Enzyme 2/*chemistry[MESH]
  • |Antiviral Agents/*pharmacology[MESH]
  • |COVID-19[MESH]
  • |Humans[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Protein Binding[MESH]
  • |Protein Domains[MESH]
  • |SARS-CoV-2/*drug effects[MESH]
  • |Spike Glycoprotein, Coronavirus/*antagonists & inhibitors[MESH]


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