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Quantum computational, spectroscopic investigations on fomepizole (4-Methyl-1H-Pyrazole) by DFT/TD-DFT with different solvents and molecular docking studies
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  • Km. Pooja,
  • Km Garima,
  • Sandhya Savita,
  • Indresh Verma,
  • Nazia Siddiqui,
  • Saleem Javed
Km. Pooja
Dr B R Ambedkar University
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Km Garima
Dr B R Ambedkar University
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Sandhya Savita
Dr B R Ambedkar University
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Indresh Verma
IITK
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Nazia Siddiqui
Dayalbagh Educational Institute
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Saleem Javed
Dr Bhim Rao Ambedkar University

Corresponding Author:[email protected]

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Abstract

4-Methylpyrazole (4MP) with the trade name Fomepizole is a derivative of pyrazole was studied by Density Functional Theory (DFT) with basis set 6-311++G(d,p). Using the B3LYP method and above basis set bond distance, bond angle and vibrational spectroscopy investigation was done. This method was used to get optimized structure, vibrational frequencies, and various other parameters. This work involves vibrational spectral analysis with the help of quantum mechanical computation. The computational results of IR were compared with reported experimental data, binding energies, elliptically and isosurface projection determined by Atom in molecule theory (AIM). The HOMO-LUMO mapping was reported which reveals the chemical activity in the molecule and the bandgap between HOMO to LUMO showed by the Frontier Molecular Orbital (FMO) energies. Chemically active sites of the molecule are obtained by Molecular electrostatic potential (MEP) and Fukui Function. UV-Visible spectra calculated with the help of the TDDFT/IEFPCM method using optimized parameters in different solvents obtained and compared with reported spectrum. NBO analysis showed the charge transfer between bonding and antibonding orbital. The like drug-likeness and molecular docking with 4 proteins were also done.