A readily available structural analogue of integrastatins A and B: Insight into the crystal structure, Hirshfeld surface analysis and computational study

In this work detailed studies of 1-((5S,11S)-2,5-dimethyl-11,12-dihydro-5H-5,11-epoxybenzo[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. We report structural and computational studies of 1-((5S,11S)-2,5-dimethyl-11,12-dihydro-5H-5,11-epoxybenzo [7,8]oxocino[4,3-b]pyridin-3-yl)ethan-1-one (1), which was found to be a close analogue of integrastatin A, integrastatin B, epicoccolide A and epicocconigrone A. The crystal packing of 1 was studied in detailю The structure, electronic and optical properties of 1 were verified with DFT calculations. Molecular docking was applied to shed light on the interactions of 1 with binding sites of the HIV-1 integrase and a series of SARS-CoV-2 proteins as targets. [Display omitted] •We report structural and computational studies of an epoxybenzooxocine-based compound 1.•Crystal structure of 1 was studied by the Hirshfeld surface analysis.•DFT calculations were performed to verify the structure of 1.•Molecular docking was used to probe 1 on the HIV-1 integrase and SARS-CoV-2 proteins.