Since the outbreak of the current SARS-CoV-2 pandemic, much has been discussed about the effectiveness of treatments based on hydroxychloroquine combined with azithromycin or another macrolide However, few articles have dealt with the possibility of using macrolides alone in treating the disease In the present article, the authors’ hypothesis centers on the possibility that macrolides are effective against SARS-CoV-2 by inhibiting the virus protease In support of this hypothesis, significant results are collected by following an in silico strategy based on a combination of molecular topology and docking The results are in accordance with recent clinical data generated during the pandemic which indicate that macrolides are capable of significantly reducing the viral load, reinforcing the necessity of further clinical trials Among the most effective macrolides identified by molecular topology are azithromycin, clarithromycin, lexithromycin, flurithromycin and neutramycin
Computational analysis of macrolides as SARS-CoV-2 main protease inhibitors: a pattern recognition study based on molecular topology and validated by molecular docking (Electronic supplementary information (ESI) available: Table S1. Leave-some-out validation test for DF1 by applying the criteria of leaving the 25% of the data set out as test set. Table S2. Leave-some-out validation test for DF1 by applying the criteria of leaving the 25% of the data set out as test set. Table S3. Leave-some-out validation test for DF2 by applying the criteria of leaving the 25% of the data set out as test set. Table S4. Descriptor values for macrolides as potential protease inhibitors predicted by DF1-3. Table S5. Results for macrolides’ molecular docking analysis on HIV main protease. Table S6. Results for macrolides’ molecular docking analysis on HCV main protease. See DOI: 10.1039/d0nj05983h)