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Experimental and Computational Study on the Spectroscopic Approach, Hyperpolarizabilities, NBO Analysis, ADMET Studies, and In-Silico Ligand-Protein Docking of 2,4,6-Trifluoro-5-Chloro Pyrimidine

Journal

POLYCYCLIC AROMATIC COMPOUNDS
Volume -, Issue -, Pages -

Publisher

TAYLOR & FRANCIS LTD
DOI: 10.1080/10406638.2023.2270122

Keywords

FT-IR; FT-Raman; UV-Vis; NMR; ADMET

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In this study, the TF5CP compound was extensively investigated both theoretically and experimentally, including vibrational assignments, structural benchmarks, and spectroscopic investigations. Molecular docking research was also conducted to predict the binding interactions between the compound and a receptor.
The 2,4,6-trifluoro-5-chloro pyrimidine (TF5CP) was chosen for extensive investigation of its theoretical and experimental vibrational assignments, structural benchmarks, and spectroscopic (FT-IR, FT-Raman, UV-Vis, and NMR) investigations by Hartree-Fock (HF) functional with 6-311 + G(2d,p) basis set. The spectrum of detailed vibrational interpretation was to be provided by the MOLVIB software. Bonding orbitals participate in all stages of natural bond orbitals (NBO) analysis as donors and acceptors, which stabilizes molecules through intermolecular charge transfer. Molecular docking research was used to foresee the binding interactions of the TF5CP derivative with the receptor 3WZD. Auto-dock software was used to a conduct receptor-ligand docking investigation. According to the molecular docking results, the highest mean negative binding affinity (-5.639 kcal/mol) was exhibited by the current chemical. Based on the five-point rule of Lipinski, drug similarity was determined, and the ADMET variables were also predicted.

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