Evaluation of electronic properties in different solvents, spectroscopic exposition (FT-IR, FT-Raman), and molecular docking studies of 5-Chloro-2-hydroxypyridine - insulysin inhibitor

Abstract

In the current work, the experimental and theoretical reports on the upgraded geometrical structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine are presented assigning B3LYP method with 6–311++G (d, p) basis set. The FT-IR and FT-Raman spectra of the heading compound were documented and the geometric parameters and wavenumbers were obtained and with scaled quantum mechanics, comprehensive vibrational assignments of wavenumbers using Potential Energy Distribution (PED) were evaluated. NBO studies was used to calculate the interaction energy and electron densities of donor and acceptor bonds. Various solvents were used to find HOMO-LUMO orbitals and band gap energy. Molecular Electrostatic Potential (MEP), Fukui functions, Mulliken charges, Electron Localisation Function (ELF) and Localised Orbital Locator (LOL) of the heading molecule were also inspected. Using the TD-DFT method and a number of solutions, the UV–Visible spectrum was explored. Additionally, drug likeness, environmental toxicity properties were analysed and molecular docking was accomplished so as to recognize the hydrogen bond lengths and minimum binding energy was determined.