X-Ray Crystal Structure Elucidation, DNA Binding, and Molecular Docking Studies of Natural Compounds Isolated from Crateva Religiosa Leaves: A Biophysical Approach

AbstractTwo pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxa-mide (7a) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1H-pyrazole-4-carboxamide (7b) were synthesized and their structures were confirmed by the aid of 1H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea. Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

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Synthesis, crystal structure, DNA binding and molecular docking studies of zinc(II) carboxylates

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2017.09.020 ◽

2018 ◽

Vol 190 ◽

pp. 368-377 ◽

Cited By ~ 8

Author(s):

Niaz Muhammad ◽

Muhammad Ikram ◽

Abdul Wadood ◽

Sadia Rehman ◽

Shaukat Shujah ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dna Binding ◽

Docking Studies ◽

Molecular Docking Studies

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Synthesis, crystal structure, DNA binding and molecular docking studies on new copper(II) salicylate [Cu(DTBSA)2(2,2′-bpy)](dmf)

Inorganic Chemistry Communications ◽

10.1016/j.inoche.2014.03.043 ◽

2014 ◽

Vol 46 ◽

pp. 54-59 ◽

Cited By ~ 21

Author(s):

Mohan Gopalakrishnan ◽

Kabali Senthilkumar ◽

Priya Rajendra Rao ◽

Ramamoorthy Siva ◽

Nallasamy Palanisami

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dna Binding ◽

Docking Studies ◽

Molecular Docking Studies

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Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking studies of DMSO/H2O solvate of 5-chlorospiro[indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene]-2,6',8'-trione

European Journal of Chemistry ◽

10.5155/eurjchem.12.4.382-388.2141 ◽

2021 ◽

Vol 12 (4) ◽

pp. 382-388

Author(s):

Varun Sharma ◽

Bubun Banerjee ◽

Aditi Sharma ◽

Vivek Kumar Gupta

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Direct Method ◽

Docking Studies ◽

One Pot ◽

X Ray ◽

Molecular Docking Studies ◽

X Ray Crystallography ◽

Three Component Reaction ◽

Inhibition Property

The title compound, 5-chlorospiro[indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene]-2,6',8'-trione was synthesized via one-pot pseudo three-component reaction between one equivalent of 5-chloroisatin and two equivalents of 4-hydroxycoumarin using mandelic acid as catalyst in aqueous ethanol at 110 °C. The synthesized compound was characterized by FT-IR, 1H NMR, and HRMS techniques. Single crystals were grown for crystal structure determination by using single X-ray crystallography technique. It was found that the crystals are triclinic with space group P-1 and Z = 1. The crystal structure was solved by direct method and refined by full-matrix least-squares procedures to a final R-value of 0.0688 for 6738 observed reflections. The crystal structure was stabilized by elaborate system of O-H···O, N-H···O, and C-H···O interactions with the formation of supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analyzed for molecular interactions. Molecular docking studies have been performed to get insights into the inhibition property of this molecule for Human topoisomerase IIα.

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