In-silico investigation of oxoaporphine alkaloids of Xylopia aethiopica against SARS-COV-2 main protease

Abstract

Background: The ongoing coronavirus pandemic poses a significant social, economic, and health threat worldwide. The situation is exacerbated further by vaccine hesitancy and the ongoing development of mutant strains that could lead to drug resistance. It is therefore critical to find new anti-viral chemotherapeutic agents to reduce or end the epidemic. This study aimed to investigate the antiprotease activity of the oxoaporphine alkaloids in Xylopia aethiopica. Methods: Computational techniques such as molecular docking were used to probe the oxoaporphine alkaloids in the plant for their ability to inhibit the main protease of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). The docking score calculations which quantifies the predictive binding affinity of both ligand and target was carried out using Auto-Dock Vina software. Results: The results showed that oxoaporphine alkaloids had a better binding affinity than hydroxychloroquine sulfate (standard). Similarly, the values of the chemical descriptors obtained for these alkaloids revealed notable profiles, and these alkaloids also have good oral bioavailability according to rule of five. Conclusion: These findings imply that these plant-based alkaloids could be investigated further as prospective leads against SARS-CoV-2 main protease. Furthermore, structural-activity relationships on these compounds could be an effective way to mitigate the predicted side effects