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

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Title Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative
 
Creator Singh, D
Sharma, R
Deshmukh, S M
Murugavel, S
Lakshmanan, D
Kant, R
 
Subject X-ray diffraction
Hydrogen bonds
DFT
Hirshfeld surface
Interaction energy
Molecular docking
 
Description 793-797
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.
 
Date 2023-09-21T05:35:21Z
2023-09-21T05:35:21Z
2023-09
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62559
https://doi.org/10.56042/ijpap.v61i9.3312
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.61(09) [September 2023]