Experimental and computational study on the spectroscopic approach, chemical reactivity, hyperpolarizabilities and in-silico ligand-protein docking of 5-Chloro-2,4,6-trifluoropyrimidine

Abstract

The 5-Chloro-2,4,6-trifluoropyrimidine (5CTFP) was chosen for extensive investigation of its theoretical and experimental vibrational assignments, structural discussion, and spectroscopic studies of Fourier-transform infrared (FT-IR), Fourier transform-Raman (FT-Raman), Ultraviolet–visible (UV–vis), and Nuclear magnetic resonance (NMR) 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 NBO analysis as donors and acceptors, which stabilises molecules through intermolecular charge transfer. Molecular docking research was used to foreseen the binding interactions of 5CTFP derivative with the estrogen receptor 3WZD. Auto-dock software was used to 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 five-point rule of Lipinski, drug similarity was determined, and the ADMET variables were also predicted.