Harnessing the Antiviral Potential of Hypothetical Azo Curcumins: A Computational Docking Exploration Targeting the Main Protease of SARS-CoV-2

The global health crisis precipitated by COVID-19, caused by severe acute respiratory syndrome-Coronavirus 2 (SARS-CoV-2), has spurred an urgent quest for effective therapeutic interventions. Several repurposed drugs, including chloroquine, hydroxychloroquine, ivermectin, artemisinin, remdesivir, and azithromycin, have been explored for their antiviral potential. Amid this pharmacological landscape, curcumin—a natural polyphenolic compound renowned for its broad-spectrum bioactivity—has emerged as a promising candidate in the fight against COVID-19. Recent investigations into curcumin analogues and derivatives further underscore its therapeutic versatility. This study seeks to unravel the molecular interactions of hypothetical azo curcumins and hydroxychloroquine with the SARS-CoV-2 main protease, employing molecular docking and computational analysis to elucidate their binding affinities and mechanistic insights. By leveraging advanced computational techniques, this research endeavours to provide a deeper understanding of these molecules' antiviral potential, paving the way for future pharmacological developments in combating SARS-CoV-2.