Spectroscopic Analysis, DFT Calculations, Hirshfeld Surface and Molecular Docking Studies of 5-Chloro-1-Phenyl-1h-Tetrazole: a Potential Anti-Breast Cancer Agent
DOI:
https://doi.org/10.15407/ujpe71.3.221Keywords:
5-chloro-1-phenyl-1H-tetrazole, DFT, molecular docking, ADMET, breast cancerAbstract
This study presents a comprehensive theoretical and spectroscopic investigation of 5-chloro-1-phenyl-1H-tetrazole (5CPT). The compound was characterized using FT-IR, FT-Raman, X-ray diffraction (XRD), and UV-visible spectroscopy. Quantum chemical calculations were performed at the DFT/B3LYP/6-311++G(d,p) level to support and interpret the experimental findings. The simulated XRD pattern was compared with the experimental data for structural validation. Vibrational frequencies derived from FT-IR and FT-Raman spectra were calculated at the same theoretical level and showed good agreement with the experimental results. Mulliken population analysis and molecular electrostatic potential (MEP) mapping were employed to analyze the electronic distribution and identify reactive sites within the molecule. UV-visible absorption maxima (λ) were determined through both experimental measurements and timedependent DFT (TD-DFT) calculations. Analysis of Hirshfeld surfaces and fingerprints revealed information about interactions within and between molecules. Furthermore, molecular docking studies against breast cancer-related target proteins revealed binding affinities in the range of –7.0 to –6.6 kcal/mol. ADMET predictions indicated favorable pharmacokinetic and toxicity profiles. Collectively, the docking and ADMET results suggest that 5CPT may serve as a promising candidate for anti-breast cancer drug development.
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