Virtual Screening of Immunomodulatory Medicinal Compounds As Promising anti-SARS-CoV-2 Inhibitors

Abstract

<jats:p> Aim: Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), a pernicious viral disease, causes acute respiratory distress responsible for mortality and morbidity worldwide. To screen different immunomodulatory medicinal compounds to unravel their interaction with SARS-CoV-2 viral proteins. Materials &amp; methods: A library of immunomodulatory medicinal compounds with antiviral capability were analyzed against SARS proteases, spike protein and nonstructural proteins (NSP-9, 15) using Autodock vina. Results: Out of more than 300 medicinal compounds, only six compounds: arzanol, ferulic acid, genistein, resveratrol, rosmanol and thymohydroquinone showed significant interaction with the SARS viral proteins by forming hydrogen bonds with the active site residues with low binding energy. Further ADMET (absorption, distribution, metabolism, excretion and toxicity) analysis showed good pharmacokinetic properties and low acute toxicity of these compounds. Conclusion: The current study provides convincing evidence that these medicinal compounds exert antiviral activity against the SARS-CoV-2 virus and could be further exploited for the treatment of this disease. </jats:p>

Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation

“…Several residues of Mpro is involved in the interaction with the target N3, including His41, Met49, Phe140, Leu141, Gly143, SER144, Cys145, His163-164, Met165, Glu166, Pro168, His172, Asp187, Arg188, Gln189, Thr190, Ala191 [3] . In our case, the top-ranked compounds were bound to 3CLpro through interaction with the suitable amino acids, which is in a great compliance with published scientific literature [37] , [38] . Previous studies show that COVID-19 virus Mpro, along with SARS 3CLpro, has a Cys–His catalytic dyad (His-41 and Cys-145) [39] .…”

Cheminformatics-Based Identification of Potential Novel Anti-SARS-CoV-2 Natural Compounds of African Origin

“…Remdesivir was reported to dock in the region lined by residues Gln107, Pro108, Pro132, Ile200, Glu240 and His246 [ 52 ]. This binding site was also identified by other computational studies [ 53 , 54 ]. Herein, these residues were predicted as lining pocket 4 ( Table 1 ).…”

Identification of Persuasive Antiviral Natural Compounds for COVID-19 by Targeting Endoribonuclease NSP15: A Structural-Bioinformatics Approach

“…NuBBE-1970 and NuBBE-242 were found to interact at the NSP15 active site (Figure 2), the coordinates of which were X = −69.377, Y = 26.349, Z = −34.546. At this active site, GLY165, VAL166, THR167, LEU168, ILE169, ARG199, ASN200, LYS205, PRO206, and ARG207 were found in common interactions, which was also supported by published articles [14,15]. Table 1 displays all of these interacting aa in various bindings.…”