Abstract
Objective: At present, the coronavirus disease (COVID)-19 pandemic is increasing global health concerns. This coronavirus outbreak is caused by severe acute respiratory syndrome coronavirus (SARS-CoV)-2. Since, no specific antiviral for treatment against COVID-19, so identification of new therapeutics is an urgent need. The objective of this study is to the analysis of lichen compounds against main protease and spike protein targets of SARS-CoV-2 using in silico approach. Methods: A total of 108 lichen compounds were subjected to ADMET analysis and 14 compounds were selected based on the ADMET properties and Lipinski’s rule of five. Molecular docking was performed for screening of selected individual lichen metabolites against the main protease and spike proteins of SARS-CoV-2 by Schrodinger Glide module software. Results: Among the lead compounds, fallacinol showed the highest binding energy value of −11.83 kcal/mol against spike protein, 4-O-Demethylbarbatic acid exhibited the highest dock score of −11.67 kcal/mol against main protease. Conclusion: This study finding suggests that lichen substances may be potential inhibitors of SARS-CoV-2.
Highlights
Coronavirus disease (COVID-19) was emerged from Wuhan city, China, in December 2019 as an epidemic, this disease mainly targets the human respiratory system [1,2]
The interactions of lichen metabolites with main protease and spike protein of SARS-CoV-2 tabulated with G-Score, number of hydrogen bonds, bond length, and the interacting residues (Table 1)
The residues Asn-394, Asp-382, Tyr-515, Arg-514, and Glu-398 of spike protein and Lys-137, Lys-5, Gln-127, and Arg-4 of the main protease are predicted as active sites and had interactions with above said ligands, respectively
Summary
Coronavirus disease (COVID-19) was emerged from Wuhan city, China, in December 2019 as an epidemic, this disease mainly targets the human respiratory system [1,2]. According to the World Health Organization, 202,608,306 confirmed cases and 4,293,591 deaths were reported globally as of August 9, 2021 [3]. This virus mainly spread through droplets produced from sneezing, coughing, talking, and close contact with the infected person [4,5]. Severe acute respiratory syndrome coronavirus (SARS-CoV)-2 contains positive-sense single-stranded RNA (+ssRNA) as genetic material and this virus produces nearly 800 KD polypeptides. These polypeptides encode main protease (Mpro) and RNA-dependent RNA polymerase (RdRp), spike protein (S protein) other structural proteins [7,8]. Spike (S) protein is considered as one of the main target for COVID-19 therapeutics [9]
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