The molecule 1-(4-Aminophenyl)-4-(4-methoxyphenyl)piperazine (4APMPP) has been widely investigated experimentally and computationally within the framework of solvation research using DFT. Aforementioned studies have used several solvents, including nonpolar solutions like chloroform and toluene and polar ones like acetonitrile and water. The structure of 4APMPP been elucidated by applying spectroscopic methods to aid in data evaluation and spectral result interpretation. Topological analysis, encompassing ELF and RDG evaluations was undertaken to pinpoint key bonding locations and fragile contacts inside the molecule. Through the utilization of MEP, NBO, ALIE, and Fukui function research, intra-atomic reactivity zones were investigated to elucidate molecular relationships. Furthermore, it has been discovered that the polarity of liquids is strongly correlated with their electrical properties. In addition,electronic traits of the molecule using multiple solvents (water, acetonitrile, chloroform, and toluene) were evaluated at relevant wavelengths, comprising UV–visible spectral energy gaps and Frontier Molecular Orbital energies. Toluene, renowned for its high polarity, increases 4APMPP's chemical hardness while decreasing its chemical softness. This leads to enhanced stability and a decreased sensitivity to negative effects caused by elevated activity. The liquids profoundly affected the molecule's global features and structural reactivity. Investigations on non-linear optics (NLO) were conducted to evaluate the chemical's possible non-linear implications. Thermodynamic simulations exposed the change of significant molecule-related properties with temperature. By applying Lipinski's criterion to evaluate the molecule's drug-likeness, ADMET contour analysis revealed the compound's potential for pharmaceutical use. Antipsychotic proteins like 7LIA, 6DZV, and 7LI6 reduced the binding energy of 4APMPP. Among them, the 6DZV protein achieved the lowest binding energy, reaching −6.57 kcal/mol. Significant characteristics were calculated using protein–ligand combinations to comprehend the antipsychotic impact of 4APPMP.

中文翻译：

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1-(4-氨基苯基)-4-(4-甲氧基苯基)哌嗪的溶剂（极性和非极性）分子相互作用、反键和非键、热力学和分子动力学模拟分析 - 抗精神病药物

分子 1-(4-氨基苯基)-4-(4-甲氧基苯基)哌嗪 (4APMPP) 已在使用 DFT 的溶剂化研究框架内进行了广泛的实验和计算研究。上述研究使用了多种溶剂，包括氯仿和甲苯等非极性溶液以及乙腈和水等极性溶液。通过应用光谱方法来辅助数据评估和光谱结果解释，阐明了 4APMPP 的结构。进行了拓扑分析，包括 ELF 和 RDG 评估，以查明分子内部的关键键合位置和脆弱接触。通过利用 MEP、NBO、ALIE 和 Fukui 函数研究，研究原子内反应区以阐明分子关系。此外，已经发现液体的极性与其电特性密切相关。此外，使用多种溶剂（水、乙腈、氯仿和甲苯）在相关波长下评估了分子的电子特性，包括紫外-可见光谱能隙和前沿分子轨道能量。甲苯因其高极性​​而闻名，可提高 4APMPP 的化学硬度，同时降低其化学柔软度。这会增强稳定性并降低对活性升高引起的负面影响的敏感性。液体深刻地影响了分子的整体特征和结构反应性。对非线性光学 (NLO) 的研究是为了评估该化学品可能的非线性影响。热力学模拟揭示了重要的分子相关特性随温度的变化。通过应用 Lipinski 的标准来评估分子的药物相似性，ADMET 轮廓分析揭示了该化合物的药物用途潜力。 7LIA、6DZV 和 7LI6 等抗精神病蛋白可降低 4APMPP 的结合能。其中，6DZV蛋白的结合能最低，达到-6.57 kcal/mol。使用蛋白质-配体组合计算显着特征，以了解 4APPMP 的抗精神病作用。