Roza Izmailyan, Mher Matevosyan, Hamlet Khachatryan, Anastasiya Shavina, Smbat Gevorgyan, Artur Ghazaryan, Irina Tirosyan, Yeva Gabrielyan, Marusya Ayvazyan, Boris Martirosyan, Vardan Harutyunyan, Hovakim Zakaryan
In this research, we employed a deep reinforcement learning (RL)-based molecule design platform to generate a diverse set of compounds targeting the neuraminidase (NA) of influenza A and B viruses. A total of 60,291 compounds were generated, of which 86.5 % displayed superior physicochemical properties compared to oseltamivir. After narrowing down the selection through computational filters, nine compounds with non-sialic acid-like structures were selected for in vitro experiments. We identified two compounds, DS-22-inf-009 and DS-22-inf-021 that effectively inhibited the NAs of both influenza A and B viruses (IAV and IBV), including H275Y mutant strains at low micromolar concentrations...
January 25, 2024: Antiviral Research