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

2021 ◽  
Author(s):  
Mehtab Parveen ◽  
Afroz Aslam ◽  
Mohammad Tabish ◽  
Chullikkattil P. Pradeep ◽  
Mahboob alam ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Dna Binding ◽  
Structure Elucidation ◽  
Natural Compounds ◽  
Docking Studies ◽  
X Ray ◽  
Molecular Docking Studies ◽  
Biophysical Approach

Structure elucidation, DNA binding and molecular docking studies of natural compounds isolated from Crateva religiosa leaves

2021 ◽  
pp. 131976
Author(s):  
Mehtab Parveen ◽  
Afroz Aslam ◽  
Sharmin Siddiqui ◽  
Mohammad Tabish ◽  
Chullikkattil P. Pradeep ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Structure Elucidation ◽  
Natural Compounds ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Crystal structure and molecular docking studies of new pyrazole-4-carboxamides

2019 ◽  
Vol 25 (1) ◽  
pp. 66-72 ◽  
Author(s):  
Li Qiao ◽  
Peng-Peng Cai ◽  
Zhong-Hua Shen ◽  
Hong-Ke Wu ◽  
Cheng-Xia Tan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Botrytis Cinerea ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Active Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Docking Studies ◽  
H Nmr

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.

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

2018 ◽  
Vol 190 ◽  
pp. 368-377 ◽  
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

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

2014 ◽  
Vol 46 ◽  
pp. 54-59 ◽  
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

scholarly journals 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

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.

DNA binding, crystal structure, molecular docking studies and anticancer activity evaluation of a copper(II) complex

2018 ◽  
Vol 43 (3) ◽  
pp. 259-271 ◽  
Author(s):  
Ya-Xian Liu ◽  
Hui-Wen Mo ◽  
Zhen-Yu Lv ◽  
Fang Shen ◽  
Chun-Lian Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Dna Binding ◽  
Anticancer Activity ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Activity Evaluation
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