Drug repurposing for the treatment of patients infected with SARS-CoV-2

AbstractThis paper presents a systematic analysis of the possibility of repurposing commercial drugs through Molecular Docking and Quantitative Structure and Activity Relationship (QSAR) explorations for the treatment of patients infected with the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). To do this, we checked the chances of inhibiting the main protease (Mpro) of SARS-CoV-2, the cyclo-oxygenase-2 (COX-2) enzyme, and the spike viral protein by commercial drugs. The molecular structures of the ligands were obtained from the DrugBank database. All ligand molecular structures were previously optimised using the Gaussian 09 package through the GFN-xTB model. The Marvin Sketch program verified the lipophilic character (pH  = 7.4) and the manifestation form. The entire molecular docking study was developed using the AutoDock Vina 1.1.2 software. DFT calculations compared the nature of intermolecular forces involving different drugs on the same protein, considering the common residues in these interactions with oth er drugs. Non-covalent interactions (NCI) analysis shows weak interactions involving 6LU7-Celecoxib, 6LU7-Remdesivir, Celecoxib-3NT1 and Naproxen-3NT1 complexes. It was found that affinities involving the Mpro-drug, COX-2-drug and S-drug complexes indicate a better cost-benefit relationship for the drug celecoxib. However, celecoxib is a nonsteroidal anti-inflammatory drug (NSAID) and can increase the risk of myocardial infarction. Thus, the prophy...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - Category: Bioinformatics Source Type: research