Synthesis, single crystal, structure and Hirshfeld surface analysis of (E)-4-toluic-N′-(2,4-dihydroxy-benzylidene) benzohydrazide

2018 ◽  
Vol 17-18 ◽  
pp. 169-177 ◽  
Author(s):  
C. Arunagiri ◽  
A.G. Anitha ◽  
A. Subashini ◽  
S. Selvakumar ◽  
N.K. Lokanath
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Single Crystal Structure ◽  
Hirshfeld Surface Analysis

scholarly journals First COVID-19 molecular docking with a chalcone-based compound: synthesis, single-crystal structure and Hirshfeld surface analysis study

2020 ◽  
Vol 76 (12) ◽  
pp. 1043-1050
Author(s):  
Mona A. Alsafi ◽  
David L. Hughes ◽  
Musa A. Said
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hydrophobic Interactions ◽  
Data Bank ◽  
Hirshfeld Surface ◽  
Single Crystal Structure ◽  
Hirshfeld Surface Analysis ◽  
Binding Modes

The first example of molecular docking of the SARS-CoV-2 main protease for COVID-19 [Mpro, Protein Data Bank (PDB) code 7BQY] by a chalcone-based ligand, namely, (E)-1-(2,4-dichlorophenyl)-3-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one, C19H17Cl2NO2, I, is presented. Two-dimensional (2D) LIGPLOT representations calculated for the inhibitor N3, viz. N-{[(5-methylisoxazol-3-yl)carbonyl]alanyl}-L-valyl-N 1-((1R,2Z)-4-(benzyloxy)-4-oxo-1-{[(3R)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-L-leucinamide, and 7BQY are included for comparison with our chalcone-based complexes. The binding affinity of our chalcone ligand with 7BQY is −7.0 kcal mol−1, a high value which was attributed to the presence of a hydrogen bond, together with many hydrophobic interactions between the drug and the active amino acid residues of the receptor. Docking studies were also performed, employing rigid and flexible binding modes for the ligand. The superposition of N3 and the chalcone docked into the binding pocket of 7BQY is also presented. The synthesis, single-crystal structure, Hirshfeld surface analysis (HSA) and spectral characterization of heterocyclic chalcone-based compound I, are also presented. The molecules are stacked, with normal π–π interactions, in the crystal.

Synthesis, crystal structure, NLO and Hirshfeld surface analysis of 1,2,3-triazolyl chalcone single crystal

2018 ◽  
Author(s):  
C. Shruthi ◽  
V. Ravindrachary ◽  
B. Guruswamy ◽  
N. K. Lokanath ◽  
Karthik Kumara ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis

Synthesis, crystal structure, quantum calculation and Hirshfeld surface analysis of 4-bromoanilinium oxalate hemihydrate single crystal

2021 ◽  
pp. 132087
Author(s):  
Siddheshwar D. Raut ◽  
Mohd Ubaidullah ◽  
Shoyebmohamad F. Shaikh ◽  
A. Meera Moydeen ◽  
Bidhan Pandit ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Quantum Calculation

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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