期刊论文详细信息
Indian Journal of Pure & Applied Physics
Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative
article
D Singh1  R Sharma1  S M Deshmukh2  S Murugavel3  D Lakshmanan4  R Kant1 
[1] Chemical Crystallography Laboratory, Department of Physics, University of Jammu;Department of Chemistry, Dr. B. R. Ambedkar National Institute of Technology;Department of Physics, Thanthai Periyar Government Institute of Technology;Department of Physics, C. Abdul Hakeem College of Engineering and Technology
关键词: X-ray diffraction;    Hydrogen bonds;    DFT;    Hirshfeld surface;    Interaction energy;    Molecular docking;    Article;   
DOI  :  10.56042/ijpap.v61i9.3312
来源: National Institute of Science Communication and Information Resources
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【 摘 要 】

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.

【 授权许可】

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