Selected article for: "bind affinity and kcal mol bind affinity"
Author: Khan, Shama; Fakhar, Zeynab; Hussain, Afzal; Ahmad, Aijaz; Jairajpuri, Deeba Shamim; Alajmi, Mohamed F.; Hassan, Md. Imtaiyaz
Title: Structure-based identification of potential SARS-CoV-2 main protease inhibitors
  • Cord-id: cibg80zy
  • Document date: 2020_11_19
    • ID: cibg80zy
    Snippet: To address coronavirus disease (COVID-19), currently, no effective drug or vaccine is available. In this regard, molecular modeling approaches are highly useful to discover potential inhibitors of the main protease (M(pro)) enzyme of SARS-CoV-2. Since, the M(pro) enzyme plays key roles in mediating viral replication and transcription; therefore, it is considered as an attractive drug target to control SARS-CoV-2 infection. By using structure-based drug design, pharmacophore modeling, and virtual
    Document: To address coronavirus disease (COVID-19), currently, no effective drug or vaccine is available. In this regard, molecular modeling approaches are highly useful to discover potential inhibitors of the main protease (M(pro)) enzyme of SARS-CoV-2. Since, the M(pro) enzyme plays key roles in mediating viral replication and transcription; therefore, it is considered as an attractive drug target to control SARS-CoV-2 infection. By using structure-based drug design, pharmacophore modeling, and virtual high throughput drug screening combined with docking and all-atom molecular dynamics simulation approach, we have identified five potential inhibitors of SARS-CoV-2 M(pro). MD simulation studies revealed that compound 54035018 binds to the M(pro) with high affinity (ΔG(bind) −37.40 kcal/mol), and the complex is more stable in comparison with other protein-ligand complexes. We have identified promising leads to fight COVID-19 infection as these compounds fulfill all drug-likeness properties. However, experimental and clinical validations are required for COVID-19 therapy. Communicated by Ramaswamy H. Sarma

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