Experimental, theoretical, hirschfeld surface, electronic excitation and molecular docking studies on fomepizole(4-Methyl-1H-pyrazole)

4-Methylpyrazole (4-MP) with the trade name Fomepizole studied Experimentally and theoretically. Theoretical calculations carried out by Density Functional Theory (DFT) with basis set 6-311 ++G(d,p). 3D and 2D surface analysis was carried by Hirshfeld surface analysis. The B3LYP method and the 6-311 ++G(d,p) basis set were used to optimize the molecular structure and vibrational modes. VEDA (Vibrational Energy Distribution analysis) successfully carried out and complete tasks for the distribution of potential energy. Binding energies, elliptically and isosurface projection determined by Atom in molecule theory (AIM) and bioactivity of the titled molecule was analyzed. The HOMO-LUMO mapping are reported and chemical activity in the molecule was determined. Chemically active sites of the molecule were also defined by Molecular electrostatic potential (MEP) and Fukui Function. The TDDFT method and the PCM solvent model were used for the analysis of electronic properties such as UV-Vis (in the gas phase, methanol and DMSO) and compared with the experimental UV-Vis spectra. Electron excitation analysis from occupied to unoccupied orbitals in a single pair of electrons takes place. Hole and Electron density distribution maps (EDD and HDD) were drawn in an excited state with solvents. Intermolecular charge transfer (ICT) was explained with the help of Natural Bond Order (NBO). Study of donor-acceptor interconnections were done via NBO analysis. Exploration of intermolecular interactions via Hirshfeld surface showed 4-MP stabilized mainly by formation of C-H/H-C contacts. Drug-likeness and molecular docking was done to determine the nature and interaction between ligand and protein respectively by considering the further its uses in medicines. (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, the drug Fomepizole was investigated experimentally and theoretically. Theoretical calculations using Density Functional Theory (DFT) and Hirshfeld surface analysis were conducted to optimize and analyze the molecular structure, vibrational modes, and chemical activity. The analysis of electronic properties, intermolecular interactions, and drug-likeness was also performed.