X-ray characterization, Hirshfeld surface analysis, DFT calculations, in vitro and in silico lipoxygenase inhibition (LOX) studies of dichlorophenyl substituted 3-hydroxy-chromenones

2021 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Mehreen Ghias ◽  
Syed Wadood Ali Shah ◽  
Mohammad Shoaib ◽  
Muhammad Nawaz Tahir ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
In Silico ◽  
Theoretical Study ◽  
Hirshfeld Surface ◽  
Halogen Bonds ◽  
X Ray ◽  
Lipoxygenase Inhibition ◽  
Low Prevalence

This work reports the synthesis, X-ray characterization and theoretical study of dichlorophenyl substituted 3-hydroxy-chromenones focusing on the low prevalence of halogen bonds and in vitro and in silico lipoxygenase inhibition (LOX) studies.

scholarly journals Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies

CrystEngComm ◽  
2021 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Muneeba Arif ◽  
Hina Andleeb ◽  
Syed Wadood Ali Shah ◽  
Ifzan Arshad ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Theoretical Investigation ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lipoxygenase Inhibition ◽  
Derivatives Of

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

scholarly journals Intermolecular interactions in antipyrine-like derivatives 2-halo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations

2020 ◽  
Vol 44 (45) ◽  
pp. 19541-19554
Author(s):  
Aamer Saeed ◽  
Asma Khurshid ◽  
Ulrich Flörke ◽  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Complex Network ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Computational Data

Based on experimental and computational data, a complex network of intermolecular interactions has been rationalized for antipyrine compounds.

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of thiosemicarbazone complexes of Mn+ ions (n = 2, 3; M = Ni, Cd, Mn, Co and Cu)

CrystEngComm ◽  
2016 ◽  
Vol 18 (6) ◽  
pp. 1009-1023 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Alfonso Castiñeiras ◽  
Piotr Garczarek ◽  
Antonio Bauzá ◽  
Arnold L. Rheingold ◽  
...  
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Ions ◽  
Surface Analysis ◽  
Transition Metal Ions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Thiosemicarbazone Complexes

Herein we report the synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of seven complexes of transition metal ions with pyridine-based thiosemicarbazone ligands.

scholarly journals Relevant π-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations

CrystEngComm ◽  
2020 ◽  
Vol 22 (21) ◽  
pp. 3567-3578 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Khawaja Ansar Yasin ◽  
Shahid Aziz ◽  
Saba Urooge Khan ◽  
Muhammad Nawaz Tahir ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Triazole Derivatives ◽  
Self Assembled

We report the synthesis and X-ray characterization of four triazole derivatives that include an α-ketoester functionality and two phenyl substituents. The compounds form self-assembled dimers in the solid state establishing two symmetrically equivalent O⋯π-hole interactions.

scholarly journals Recurrent π–π stacking motifs in three new 4,5-dihydropyrazolyl–thiazole–coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations

2020 ◽  
Vol 44 (34) ◽  
pp. 14592-14603 ◽  
Author(s):  
Murtaza Madni ◽  
Muhammad Naeem Ahmed ◽  
Muhammad Hafeez ◽  
Muhammad Ashfaq ◽  
Muhammad Nawaz Tahir ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Π Stacking

Two different π–π stacking modes are described, studied and characterized in the crystal structures of 4,5-dihydropyrazolyl–thiazole–coumarin hybrids, including a partial aliphatic ring.

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand

CrystEngComm ◽  
2016 ◽  
Vol 18 (24) ◽  
pp. 4587-4596 ◽  
Author(s):  
Farhad Akbari Afkhami ◽  
Ali Akbar Khandar ◽  
Ghodrat Mahmoudi ◽  
Waldemar Maniukiewicz ◽  
Janusz Lipkowski ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray
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