Selvakumar S, Prabakaran A, Manikandan P, Nikpassand Mohammad
Department of Physics, Vel Tech Rangarajan Dr. Sagunthala R & D Institute of Science & Technology, Avadi, Tamilnadu, India; Department of Physics, Sri Akilandeswari Women's College, Wandiwash, 604408, Tamilnadu, India.
Department of Physics, Vel Tech Rangarajan Dr. Sagunthala R & D Institute of Science & Technology, Avadi, Tamilnadu, India.
Biochem Biophys Res Commun. 2025 Jul 12;770:151989. doi: 10.1016/j.bbrc.2025.151989. Epub 2025 May 12.
The synthesized pharmacologically active compound 3-ethoxy-5-(3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole (3EMPT) underwent a comprehensive investigation using quantum chemical, spectroscopic, and molecular methods. Pyrazole-triazole hybrids, known for their pharmacological activity, hold promise as potent drugs for a range of diseases. This study aims in examining, optical, electronic, geometrical and biological metrics of novel pyrazole-triazole derivatives. The compound was characterized using FT-IR with experimental results validated against DFT B3LYP/6-311++G(d,p) calculations. Theoretical investigations of UV-Vis absorption spectrum, NMR investigations and Light-Harvesting Efficiency (LHE) were performed using computational methods. The reactivity and chemical stability of 3EMPT were studied using calculated molecular parameters, including Frontier Molecular Orbital energies and Fukui functions. Molecular electrostatic potential (MESP) maps were used to identify electrophilic and nucleophilic regions, while natural bond orbital (NBO) analysis was employed to investigate molecular stability. The possible nonlinear implications were investigated through nonlinear optical (NLO) studies. The bonding nature and regions were elucidated through topological investigations using (ELF) Electron Localization Function, (LOL) Local Orbital Locator, and (RDG) Reduced Density Gradient. Drug-likeness was assessed using Lipinski's Rule of Five. Computational analysis using the GIAO method accurately predicted the 1H and 13C NMR chemical shifts, as evidenced by their close agreement with experimental findings. Molecular docking analysis against 2W17, 6MN0, and 1AH6 proteins revealed the lowest binding energy of -7.09 kcal/mol for 1AH6.
合成的药理活性化合物3-乙氧基-5-(3-(4-甲氧基苯基)-1-苯基-1H-吡唑-4-基)-4H-1,2,4-三唑(3EMPT)采用量子化学、光谱学和分子方法进行了全面研究。以其药理活性而闻名的吡唑-三唑杂化物有望成为治疗一系列疾病的有效药物。本研究旨在研究新型吡唑-三唑衍生物的光学、电子、几何和生物学指标。使用傅里叶变换红外光谱对该化合物进行了表征，并将实验结果与密度泛函理论B3LYP/6-311++G(d,p)计算结果进行了验证。采用计算方法对紫外-可见吸收光谱进行了理论研究、核磁共振研究和光捕获效率(LHE)研究。利用计算得到的分子参数，包括前线分子轨道能量和福井函数，研究了3EMPT的反应活性和化学稳定性。分子静电势(MESP)图用于识别亲电和亲核区域，而自然键轨道(NBO)分析则用于研究分子稳定性。通过非线性光学(NLO)研究对可能的非线性影响进行了研究。通过使用(ELF)电子定域函数、(LOL)局域轨道定位器和(RDG)密度降低梯度进行拓扑研究，阐明了键合性质和区域。使用Lipinski的五规则评估药物相似性。使用GIAO方法进行的计算分析准确预测了1H和13C核磁共振化学位移，这一点已通过它们与实验结果的密切吻合得到证明。针对2W17、6MN0和1AH6蛋白的分子对接分析显示，与1AH6的最低结合能为-7.09 kcal/mol。
