Anticancer potential of pyrazole-triazole derivatives: A multidisciplinary approach combining quantum chemistry, spectroscopy, and molecular docking.

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.