Graphical abstract
A novel coronavirus known as severe acute respiratory syndrome is rapidly spreading worldwide. The international health authorities are putting all their efforts on quick diagnosis and placing the patients in quarantine. Although different vaccines have come for quick use as prophylactics, drug repurposing seems to be of paramount importance because of inefficient therapeutic options and clinical trial limitations. Here, we used structure-based drug designing approach to find and check the efficacy of the possible drug that can inhibit coronavirus main protease which is involved in polypeptide processing to functional protein. We performed virtual screening, molecular docking and molecular dynamics simulations of the FDA-approved drugs against the main protease of SARS-CoV-2. Using well-defined computational methods, we identified amprenavir, cefoperazone, riboflavin, diosmin, nadide and troxerutin approved for human therapeutic uses, as COVID-19 main protease inhibitors. These drugs bind to the SARS-CoV-2 main protease conserved residues of substrate-binding pocket and formed a remarkable number of non-covalent interactions. We have found diosmin as an inhibitor which binds covalently to the COVID-19 main protease. This study provides enough evidences for therapeutic use of these drugs in controlling COVID-19 after experimental validation and clinical demonstration.
Supplementary Information
The online version contains supplementary material available at 10.1007/s00894-021-04923-w.
Antimicrobial resistance (AMR) has become a major concern for healthcare workers due to the emergence of new variants of resistant markers, especially carbapenemases. Combinational antibiotic therapy is one of the best and easiest approaches to handle the current situation of AMR. Although some antibiotic combinations are already in clinical use, they remain to be studied in detail. This review focuses on therapeutic options for AMR mechanisms of resistance in bacteria that can be overcome by combinational therapy and testing methods for synergy. The integration of diverse approaches may provide information that is imperative in mitigating the threat of AMR.
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