In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS-CoV-2: A Molecular Docking and Dynamics Simulation Approach

<table class="table-group" id="tab8"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td class="align_left">Drug</td><td class="align_center">XP Gscore (kcal mol−1)</td><td class="align_center">MM-GBSA scores (kcal mol−1)</td><td class="align_center">Hydrogen bonds</td><td class="align_center">Hydrophobic bonds</td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td class="align_left">Grayanoside A</td><td class="align_center">-7.87</td><td class="align_center">-63.54</td><td class="align_center">ARG273, HIS345, ALA348, GLN375</td><td class="align_center">TYR127, LEU144, TRP271, PHE274, CYS344, PRO346, ALA348, PHE504, TYR510, TYR515</td></tr><tr><td class="align_left">Molnupiravir</td><td class="align_center">-6.02</td><td class="align_center">-40.53</td><td class="align_center">ALA348, GLN375, ARG514</td><td class="align_center">PRO346, TRP349, PHE504, TYR510, TYR515</td></tr><tr><td class="align_left">Paxlovid</td><td class="align_center">-5.679</td><td class="align_center">-32.02</td><td class="align_center">ARG273, HIS345, ALA348, GLN375,</td><td class="align_center">TYR127, LEU144, TRP271, PHE274, CYS344, PRO346, ALA348, PHE504, TYR510, TYR515</td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>XP Gscore and MM-GBSA values between the human ACE2 receptor (PDB ID: 1R4L) and the best hit phytochemical and control drugs.</div>

BioMed Research International

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Table 8

Table 8: In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS-CoV-2: A Molecular Docking and Dynamics Simulation Approach 

Table 8 | In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS-CoV-2: A Molecular Docking and Dynamics Simulation Approach 