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10.3390/ph14040357

http://scihub22266oqcxt.onion/10.3390/ph14040357
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suck abstract from ncbi


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pmid33924395      Pharmaceuticals+(Basel) 2021 ; 14 (4): ä
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  • Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis #MMPMID33924395
  • Zaki MEA; Al-Hussain SA; Masand VH; Akasapu S; Bajaj SO; El-Sayed NNE; Ghosh A; Lewaa I
  • Pharmaceuticals (Basel) 2021[Apr]; 14 (4): ä PMID33924395show ga
  • Due to the genetic similarity between SARS-CoV-2 and SARS-CoV, the present work endeavored to derive a balanced Quantitative Structure-Activity Relationship (QSAR) model, molecular docking, and molecular dynamics (MD) simulation studies to identify novel molecules having inhibitory potential against the main protease (Mpro) of SARS-CoV-2. The QSAR analysis developed on multivariate GA-MLR (Genetic Algorithm-Multilinear Regression) model with acceptable statistical performance (R(2) = 0.898, Q(2)loo = 0.859, etc.). QSAR analysis attributed the good correlation with different types of atoms like non-ring Carbons and Nitrogens, amide Nitrogen, sp(2)-hybridized Carbons, etc. Thus, the QSAR model has a good balance of qualitative and quantitative requirements (balanced QSAR model) and satisfies the Organisation for Economic Co-operation and Development (OECD) guidelines. After that, a QSAR-based virtual screening of 26,467 food compounds and 360 heterocyclic variants of molecule 1 (benzotriazole-indole hybrid molecule) helped to identify promising hits. Furthermore, the molecular docking and molecular dynamics (MD) simulations of Mpro with molecule 1 recognized the structural motifs with significant stability. Molecular docking and QSAR provided consensus and complementary results. The validated analyses are capable of optimizing a drug/lead candidate for better inhibitory activity against the main protease of SARS-CoV-2.
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