Investigation of reactive properties of an antiviral azatricyclo derivative–KDFT, MD and docking simulations

•Reactivity properties – ALIE, Fukui functions.•Nucleophilic and electrophilic sites.•Spectroscopic analysis – FT-IR, FT-Raman.•Molecular dynamics with docking studies for pharmacological property. An antiviral azatricyclo derivative is characterized experimentally and analyzed by DFT and MD simulations. Local reactivity properties are provided by ALIE and Fukui function. Oxidation properties and radial distribution functions are calculated by bond dissociation energies of hydrogen abstraction and molecular dynamics simulations. Pronounced interactions with water molecules are determined. Experimental spectra are analyzed theoretically with the help of DFT calculations. Number of intra-molecular H bonds of the halo form was greater than that of the apo form. The binding to estrogen receptor alpha protein further increases its stability. Analysis of the H bond formed by the interaction with the estrogen receptor alpha protein was performed. [Display omitted]