“2-Hydroxy-N-Methyl-Phenylquinolin-3-Amine” and “Synthesis, FT-IR VEDA, DFT Quantum Reactivity, Molecular Interactions, Molecular Docking against Leukemia Virus, and ADME/Tox Investigation”

Abstract

A greener, efficient approach has been developed to synthesize the biologically active 2-hydroxyphenyl quinoline. The structure is confirmed through detailed spectral analyzes, including FT-IR, ¹H-NMR, ¹³C-NMR, and GC-MS techniques. Structural validation is further performed by comparing experimental data with theoretical results obtained through Vibrational Energy Distribution Analysis (VEDA) software, which facilitates PEDbased on FT-IR wavenumbers. DFT calculations optimize structural parameters and analyze frontier molecular orbitals (FMOs). Topological analyzes, including molecular electrostatic potential surface (MEPS) mapping, Mulliken atomic charge analysis, while reduced density gradient (RDG) analysis identifies van der Waals interactions. Additional analyzes, including electron localization function (ELF) and localized orbital locator (LOL), highlighting NLO properties, B3LYP/6–31G(d,p)/Lanl2DZ calculations of NMR chemical shifts for both free and interacting molecular structures proved highly promising in assisting experimentalists with structure identification. Molecular docking studies of- demonstrate its mechanism of action as a potential inhibitor of the Moloney murine leukemia virus cancer protease (PDB ID: 1MN8). The compound exhibits a strong binding affinity with the ligand-receptor complex. Furthermore, its ADME-Tox descriptors are analyzed and compared with FDA-approved phenylquinoline drugs, Mitapivat and Olutasidenib, showing favorable pharmacokinetic properties. These findings suggest the compound's potential as a promising candidate for developing active therapeutic agents.