Divya P, Jeba Reeda V S, Suja R, Bena Jothy V
Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai, India.
Department of Physics and Research Centre, Women's Christian College, Nagercoil-629001, Tamil Nadu, India; Affiliated to Manonmaniam Sundaranar University, Abishekapatti-627012, Tirunelveli, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Oct 21;306:123568. doi: 10.1016/j.saa.2023.123568.
4-Methylpyridinium 4-hydroxybenzoate (4MPH) has been investigated using calculations involving quantum chemical computations. Conformer using least energy had been found to be highly accurate by performing a PES. For 4MPH, charge transfers are predicted using NBO and HOMO-LUMO technique. NBO assessment has resulted in to evaluate the significant donor-acceptor interactions, such as n1(N) → σ*(H-O), which has the greatest stabilisation energy of 17.09 kcal/mol. O-H…N considerably influenced in topological analysis (AIM, ELF, and LOL, RDG, IGM), that demonstrates favourable findings. MEP, fukui, and NPA offer a comprehensive picture of the buildup residing charged particles on every single element within a molecule, leading to identification of electrophilic and nucleophilic locations. The outcomes of molecular docking showed how successful the ligand under investigation is as a leukemia treatment confirmed the stability through molecular dynamics simulation (MDS). While biological score prediction and similarity to drugs has been employed as evidence for biological characteristics. Since 4MPH follows Lipinski's rule of five, it shouldn't be problematic to take oral doses of comparable drugs.
已使用涉及量子化学计算的方法对4-甲基吡啶4-羟基苯甲酸盐（4MPH）进行了研究。通过执行势能面（PES），发现能量最低的构象异构体具有很高的准确性。对于4MPH，使用自然键轨道（NBO）和最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）技术预测电荷转移。NBO评估已用于评估重要的供体-受体相互作用，例如n1(N)→σ*(H-O)，其具有17.09 kcal/mol的最大稳定能。在拓扑分析（分子中的原子理论、电子定域函数、拉普拉斯键级、分子间相互作用的RDG分析、分子内原子间相互作用）中，O-H…N受到很大影响，结果显示良好。分子静电势（MEP）、福井函数和自然原子电荷（NPA）提供了分子中每个元素上带电粒子积累情况的全面图景，从而确定亲电和亲核位置。分子对接结果表明，所研究的配体作为白血病治疗药物的成功程度，并通过分子动力学模拟（MDS）证实了其稳定性。同时，生物评分预测和与药物的相似性已被用作生物学特性的证据。由于4MPH符合Lipinski的五规则，口服可比药物剂量应该没有问题。
