Abstract
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.
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