Quantum Computational, Spectroscopic, Topological, Molecular Docking, and Dynamics Studies of 2‐Amino‐3‐Hydroxypyridine (2A3HP): A Potential Antimicrobial Agent

The varied pyridine analogues were shown to exhibit a broad spectrum of pharmacological and biological activities. In this instance, DFT tactic was used to thoroughly examine structural and molecular behavior variations among gas and several organic solvent environments for 2‐amino‐3‐hydroxypyridine (2A3HP). MEP and Fukui functions were employed to describe the charge distribution, reactive zones, and electrostatic potential. Intramolecular interactions were studied via Hirshfeld surface revealed that 2A3HP was stabilized primarily by development of C–H/H–N contacts. Hole and energy density distribution diagrams in excited states of exalted oscillatory intensity were created using gas, acetone, 1‐propanol, and water solvents in order to perform the electron excitation study. The salvation UV spectrum was determined by employing the IEFPCM model. Additionally, topological studies such as RDG, ELF, and LOL were performed to investigate the molecular interactions, electron transportation, and electrical arrangement of this molecule. Intramolecular charge transition in the 2A3HP molecule exposed maximum E (2) of 37.47 kcal/mol for donor–acceptor interaction of LP (1) N 4 → π*(N 3 ‐ C 7 ), respectively. The efficiency of the caption compound's antimicrobial activity was evaluated using a molecular docking and dynamic simulation study. The aforementioned findings expand the understanding of these compounds and pave new avenues for research in the fields of antimicrobial studies.