In this work detailed studies of 1-((5S,11S)-2,5-dimethyl-11,12-dihydro-5H-5,11-epoxybenzo (Demir et al., 2021;Shiryaev et al., 2021) [7,8]oxocino[4,3-b]pyridin-3-yl)ethan-1-one (1), which is of potential interest for HIV treatment, are reported. The overall crystal packing of 1 was examined through energy frameworks. The structure, electronic and optical properties of 1 were verified with DFT calculations. Molecular docking was applied to probe the interactions of 1 with binding sites of the HIV-1 integrase and a series of SARS-CoV-2 proteins as targets. The obtained results can be helpful to develop scoring functions to be used in force fields/docking calculations.
A readily available structural analogue of integrastatins A and B: Insight into the crystal structure, Hirshfeld surface analysis and computational study