Indian Journal of Pure and Applied Physics

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Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative


Affiliations
1 Chemical Crystallography Laboratory, Department of Physics, University of Jammu, Jammu Tawi 180 006, India
2 Department of Chemistry, Dr. B. R. Ambedkar National Institute of Technology, Jalandhar, Punjab 144 011, India
3 Department of Physics, Thanthai Periyar Government Institute of Technology, Vellore, Tamil Nadu 632 002, India
4 Department of Physics, C. Abdul Hakeem College of Engineering and Technology, Melvisharam, India
 

The compound 2-(3-phenyl)-5-((m-toluloxy) methyl)-4H-1,2,4-triazole-4-yl) benzoic acid (PTMTBA) has been characterized using various analytical techniques such as NMR, FT-IR, and single crystal X-ray diffraction. The molecular structure reveals some fascinating features. The O1—H1…N4 and C—H…π intermolecular hydrogen bonding between molecules constitute a three-dimensional molecular network. The crystal structure has been optimized using both Hartree-Fock (HF) and Density functional theory (DFT) calculations. The molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) of the molecule have been analyzed to gain insight into its physical and chemical properties. 3D Hirshfeld surfaces and allied 2D fingerprint plots have been analyzed for molecular interactions. The molecule docks very well with the target protein (PDB code: 3FFP), indicating it to be an effective inhibitor of carbonic anhydrase.

Keywords

X-ray diffraction; Hydrogen bonds; DFT; Hirshfeld surface; Interaction energy; Molecular docking
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  • Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative

Abstract Views: 93  |  PDF Views: 56

Authors

D. Singh
Chemical Crystallography Laboratory, Department of Physics, University of Jammu, Jammu Tawi 180 006, India
R. Sharma
Chemical Crystallography Laboratory, Department of Physics, University of Jammu, Jammu Tawi 180 006, India
S. M. Deshmukh
Department of Chemistry, Dr. B. R. Ambedkar National Institute of Technology, Jalandhar, Punjab 144 011, India
S. Murugavel
Department of Physics, Thanthai Periyar Government Institute of Technology, Vellore, Tamil Nadu 632 002, India
D. Lakshmanan
Department of Physics, C. Abdul Hakeem College of Engineering and Technology, Melvisharam, India
R. Kanta
Chemical Crystallography Laboratory, Department of Physics, University of Jammu, Jammu Tawi 180 006, India

Abstract


The compound 2-(3-phenyl)-5-((m-toluloxy) methyl)-4H-1,2,4-triazole-4-yl) benzoic acid (PTMTBA) has been characterized using various analytical techniques such as NMR, FT-IR, and single crystal X-ray diffraction. The molecular structure reveals some fascinating features. The O1—H1…N4 and C—H…π intermolecular hydrogen bonding between molecules constitute a three-dimensional molecular network. The crystal structure has been optimized using both Hartree-Fock (HF) and Density functional theory (DFT) calculations. The molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) of the molecule have been analyzed to gain insight into its physical and chemical properties. 3D Hirshfeld surfaces and allied 2D fingerprint plots have been analyzed for molecular interactions. The molecule docks very well with the target protein (PDB code: 3FFP), indicating it to be an effective inhibitor of carbonic anhydrase.

Keywords


X-ray diffraction; Hydrogen bonds; DFT; Hirshfeld surface; Interaction energy; Molecular docking

References