Generating Novel Small Molecule Drugs for Selected SARS-CoV-2 Proteins: The Medgnosis GenAI Approach

The Coronavirus disease 2019 (COVID-19) pandemic caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has resulted in an unprecedented public health crisis. Owing to the novelty of the virus and its high mutability, there are currently limited SARS-CoV-2-specific treatments available despite extensive research that has been performed on the virus. Therefore, rapid development of effective therapies, especially small molecules against SARS-CoV-2, is urgently needed. In this study, we targeted three core structural proteins of the virus, spike glycoprotein, replicase polyprotein 1a, and replicase polyprotein 1ab, which have been implicated in advancing viral infection. Using our GenAI system, we generated forty-seven novel small molecules targeting these three proteins. We further tested, in silico, how these molecules compared to the existing drugs, Paxlovid and Remdesivir. Our data showed that several of the predicted molecules outperform existing drugs with higher binding affinities. Our system presents a much quicker and inexpensive method to develop small-molecule drugs against specific protein targets, representing an important advancement in the fight against novel viruses and their resulting diseases. Keywords: SARS-CoV-2, Small molecules, Spike protein, GenAI, Drug Discovery Aims Research Journal Reference Format: Obi, E. D., Yentumi, J.A, Mbatuegwu, D., Ayobami, F. & Obi, T. (2024). Generating Novel Small Molecule Drugs for Selected SARS-CoV-2 Proteins: The Medgnosis GenAI Approach. Advances in Multidisciplinary and Scientific Research Journal Vol. 10. No. 4. Pp 7-18. www.isteams.net/aimsjournal. dx.doi.org/10.22624/AIMS/V10N4P1