Advanced Physical Research

Molecular modeling of the biologically active dipeptide Ile-Trp and the complex of its dimer with Zn(II) was performed at the DFT/B3LYP level of theory 6-31+G(d,p). Frontier molecular orbital energies, energy gap, chemical reactivity descriptors, atomic charges, and dipole moment have been calculated for these molecules. The electron density transfer and hyperconjugative interactions are elucidated by NBO analysis. To reveal the sites of electrophilic and nucleophilic regions of these compounds, where the molecular interactions likely to happen are identified, MEP maps were investigated. The data obtained allowed us to predict the reactivity of the Zn substituent. It was revealed that the nature of the mentioned substituent favors the formation of two stable concave cyclic cavities via coordinate bonding N1 - Zn91, O45 - Zn91, N46 - Zn91, and O90 - Zn91. The pseudo four-membered rings are formed via the N1H20. . . O90, N46H47. . . O45, and N46H65. . . O45 intermonomer non-covalent interactions. To investigate the antihypertensive action mechanism of the Ile-Trp dipeptide, a molecular docking study with AnCE, was performed. The key receptor-ligand interactions have been identified and the pharmacophore model of the title molecule was successfully proposed. In silico ADMET analysis allowed us to evaluate the pharmacokinetic properties of thie compound. The received data provided crucial data indicating
the viability of using Ile-Trp as an antihypertensive drug.