Potential of Repositioning of Anti-Inflammatory Drugs Against Coronavirus 2019-nCov: A Computational Study

Chinese health agencies informed the World Health Organization (WHO) in December 2019 about an outbreak of pneumonia of unknown etiology, attributed to a new virus called 2019-nCov, later named SARS-CoV-2 (the etiological agent of COVID-19). These microorganisms, belonging to the family Coronaviridae and subfamily Coronavirinae, are formed by positive single-stranded RNA containing nucleocapsid and spike proteins or spicules. They have high contamination rates, spread capacity, and lethality rates and are directly related to severe acute respiratory syndrome (SARS), Middle East respiratory syndrome (MERS), and occasionally a global pandemic. In this context, as a way to contribute to the development of new treatments capable of containing COVID-19 through the repositioning of drugs, the present work uses a computational study by molecular docking and in silica pharmacokinetic tests (ADMET) to track the drugs of the line of anti-inflammatory drugs, that could function as inhibitors of proteins essential for the viral cycle of this pathogen. In the end, with the selection of 71 drugs, 284 dockings were performed, of which the chemical compound Oxaprozin was described as the primary ligand suitable for pharmacological repositioning against Covid-19 since it demonstrates good molecular affinity, below -8.0 kcal.mol-1, with two vital proteins (Spike and MPro). In addition to meeting the main ADMET properties, it has a high degree of solubility, low toxicity and is not characterized as a carcinogenic agent.