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<p>This study investigates the electronic properties, vibrational modes, time-dependent excitation characteristics such as TDDFT (Time-dependent density functional theory) in both gas and DMSO (Dimethyl sulfoxide) solvents, charge distribution via NBO (Natural bond orbitals) analysis, and certain biological profiles of Allopurinol and its dimer, using the DFT/B3LYP method with the 6-311G (d, p) basis set. In energy calculations, the wB97XD functional is used for dimer investigations, where long-range interactions are important. The electronic characteristics of the title molecule's monomer and dimer are determined through the use of HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), and MESP (molecular electrostatic potential) graphs. The computational results show that wB97XD overestimates energy gaps for the monomer and dimer by 91% and 83%, respectively, compared to the B3LYP functional. The observed UV spectra of the molecule are compared to computed spectra using the wB97XD functional in methanol. According to QATIM (Quantum Theory of Atoms in Molecules) research, hydrogen bonding is present in the most stable dimer formed by N5-H26 (3.95&#xa0;kcal/mol) and N15-H14 (5.65&#xa0;kcal/mol). NBO analysis indicates that the interaction between two dimer units is mediated by the np → σ* interaction. The title molecule has shown substantial efficacy against gout disease. The FF score and binding affinity show the molecule has a strong affinity for the XDH (Xanthine Dehydrogenase) protein.</p>

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Quantum chemical study of anti-gout molecule allopurinol and its dimer by using the first principle

  • 期刊论文

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  • 发表日期：

    2025年7月22日

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  • Vijay Singh

摘要

This study investigates the electronic properties, vibrational modes, time-dependent excitation characteristics such as TDDFT (Time-dependent density functional theory) in both gas and DMSO (Dimethyl sulfoxide) solvents, charge distribution via NBO (Natural bond orbitals) analysis, and certain biological profiles of Allopurinol and its dimer, using the DFT/B3LYP method with the 6-311G (d, p) basis set. In energy calculations, the wB97XD functional is used for dimer investigations, where long-range interactions are important. The electronic characteristics of the title molecule's monomer and dimer are determined through the use of HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), and MESP (molecular electrostatic potential) graphs. The computational results show that wB97XD overestimates energy gaps for the monomer and dimer by 91% and 83%, respectively, compared to the B3LYP functional. The observed UV spectra of the molecule are compared to computed spectra using the wB97XD functional in methanol. According to QATIM (Quantum Theory of Atoms in Molecules) research, hydrogen bonding is present in the most stable dimer formed by N5-H26 (3.95 kcal/mol) and N15-H14 (5.65 kcal/mol). NBO analysis indicates that the interaction between two dimer units is mediated by the np → σ* interaction. The title molecule has shown substantial efficacy against gout disease. The FF score and binding affinity show the molecule has a strong affinity for the XDH (Xanthine Dehydrogenase) protein.