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One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach

Arabian journal of chemistry, 2022-11, Vol.15 (11), p.104230-104230, Article 104230

2022

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A Probe to Surface Reactivity, Crystal Structure, and DFT Investigations for Newly Synthesized 4,5-bis(4-Nitrophenyl)-8a-phenyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione: A Combined Theoretical and Experimental Study

Crystals (Basel), 2023-06, Vol.13 (6), p.942

2023

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Synthesis, crystal structure investigation, and theoretical approaches to discover potential 6-bromo-3-cyanocoumarin as a potent inhibitor MetAP (methionine aminopeptidase) 2

Chemical physics impact, 2024-06, Vol.8, p.100477, Article 100477

2024

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Towards fuel antioxidants of new types

Applied petrochemical research, 2021-12, Vol.11 (3), p.317-325

2021

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Synthesis, Characterization, DFT, and In Silico Investigation of Two Newly Synthesized β-Diketone Derivatives as Potent COX-2 Inhibitors

Bioengineering (Basel), 2023-11, Vol.10 (12), p.1361

2023

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Crystal structure, Hirshfeld surface analysis and DFT study of (5 E ,5' E ,6 Z ,6' Z )-6,6'-[ethane-1,2-diyl-bis(aza-nylyl-idene)]bis-{5-[2-(4-fluoro-phen-yl)hydra-zono]-3,3-di-methyl-cyclo-hexa-none} 2.5-hydrate

Acta crystallographica. Section E, Crystallographic communications, 2023-04, Vol.79 (Pt 4), p.297-301

2023

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Barbituric acids as a useful tool for the construction of coordination and supramolecular compounds

Coordination chemistry reviews, 2014-04, Vol.265, p.1-37

2014

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Synthesis, virtual screening, and computational approach of 6-(4-metoxyphenyl)-4-phenyl-1,2-dihydropyrimidin-2-one as a potential target for thioredoxin glutathione reductase (TGR)

Journal of molecular structure, 2023-08, Vol.1286, p.135623, Article 135623

2023

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Computational Binding Analysis of Ethyl 3,3,5,5-Tetracyano-2-Hydroxy-2-Methyl-4,6-Diphenylcyclohexane-1-Carboxylate in Calf Thymus DNA

Applied biochemistry and biotechnology, 2023-09, Vol.195 (9), p.5338-5354

2023

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Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative

Journal of molecular structure, 2025-02, Vol.1321, p.139896, Article 139896

2025

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Synthesis, structure, supramolecular assembly inspection by Hirshfeld surface analysis, DFT study and molecular docking inspection of 4,5-bis(2-chlorophenyl)-8a-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dithione

Journal of molecular structure, 2025-01, Vol.1319, p.139580, Article 139580

2025

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Synthesis, crystal structure, and biological evaluation of optically active 2‐amino‐4‐aryl‐7,7‐dimethyl‐5‐oxo‐5,6,7,8‐tetrahydro‐4H‐chromen‐3‐carbonitriles: Antiepileptic, antidiabetic, and anticholinergics potentials

Archiv der Pharmazie (Weinheim), 2019-02, Vol.352 (2), p.e1800317-n/a

2019

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Molecular docking study and molecular dynamics simulation of ethyl 3,5‐diphenyl‐1 H ‐pyrrole‐2‐carboxylate and (Z)‐ethyl‐2‐(3‐oxo‐1,3‐diphenylprop‐1‐enylamino)acetate

Journal of biochemical and molecular toxicology, 2022-05, Vol.36 (5)

2022

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Molecular docking study and molecular dynamics simulation of ethyl 3,5‐diphenyl‐1H‐pyrrole‐2‐carboxylate and (Z)‐ethyl‐2‐(3‐oxo‐1,3‐diphenylprop‐1‐enylamino)acetate

Journal of biochemical and molecular toxicology, 2022-05, Vol.36 (5), p.e23013-n/a

2022

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Synthesis, structure, DFT study and molecular docking inspection of spirobi[hexahydropyrimidine]-diones derivative

Chemical physics impact, 2024-12, Vol.9, p.100716, Article 100716

2024

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Ethyl 4-(5-bromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Acta crystallographica. Section E, Structure reports online, 2013-04, Vol.69 (4), p.o541-o541

2013

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Biological Activity and Molecular Docking Study of Some Bicyclic Structures: Antidiabetic and Anticholinergic Potentials

Polycyclic aromatic compounds, 2022-10, Vol.42 (9), p.6003-6016

2022

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Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Acta crystallographica. Section E, Structure reports online, 2012-07, Vol.68 (7), p.o2233-o2233

2012

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Synthesis, crystal structure, and biological evaluation of optically active 2‐amino‐4‐aryl‐7,7‐dimethyl‐5‐oxo‐5,6,7,8‐tetrahydro‐4 H ‐chromen‐3‐carbonitriles: Antiepileptic, antidiabetic, and anticholinergics potentials

Archiv der Pharmazie (Weinheim), 2019-02, Vol.352 (2)

2019

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9-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one

Acta crystallographica. Section E, Structure reports online, 2012-06, Vol.68 (6), p.o1606-o1606

2012

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Synthesis, characterization, crystal structure and bioactivities of novel enamine and pyrrole derivatives endowed with acetylcholinesterase, α-glycosidase and human carbonic anhydrase inhibition effects

Organic communications, 2021-04 (2), p.144-156

2021

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Synthesis and Bioactivity of New Analogue of Bicyclic 1‐Azafagomine

ChemistrySelect (Weinheim), 2019-12, Vol.4 (45), p.13384-13387

2019

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Ethyl 4-(5-bromo-2-hy-droxy-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate

Acta crystallographica. Section E, Structure reports online, 2013-04, Vol.69 (Pt 4), p.o541-o541

2013

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ChemInform Abstract: Barbituric Acids as a Useful Tool for the Construction of Coordination and Supramolecular Compounds

ChemInform, 2015-02, Vol.46 (6), p.no-no

2015

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1-(9-Methyl-11-sulfanyl-idene-8-oxa-10,12-diaza-tricyclo-[7.3.1.0]trideca-2,4,6-trien-13-yl)ethanone

Acta crystallographica. Section E, Structure reports online, 2011-05, Vol.67 (Pt 5), p.o1156-o1156

2011

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One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach

A Probe to Surface Reactivity, Crystal Structure, and DFT Investigations for Newly Synthesized 4,5-bis(4-Nitrophenyl)-8a-phenyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione: A Combined Theoretical and Experimental Study

Synthesis, crystal structure investigation, and theoretical approaches to discover potential 6-bromo-3-cyanocoumarin as a potent inhibitor MetAP (methionine aminopeptidase) 2

Towards fuel antioxidants of new types

Synthesis, Characterization, DFT, and In Silico Investigation of Two Newly Synthesized β-Diketone Derivatives as Potent COX-2 Inhibitors

Crystal structure, Hirshfeld surface analysis and DFT study of (5 E ,5' E ,6 Z ,6' Z )-6,6'-[ethane-1,2-diyl-bis(aza-nylyl-idene)]bis-{5-[2-(4-fluoro-phen-yl)hydra-zono]-3,3-di-methyl-cyclo-hexa-none} 2.5-hydrate

Barbituric acids as a useful tool for the construction of coordination and supramolecular compounds

Synthesis, virtual screening, and computational approach of 6-(4-metoxyphenyl)-4-phenyl-1,2-dihydropyrimidin-2-one as a potential target for thioredoxin glutathione reductase (TGR)

Computational Binding Analysis of Ethyl 3,3,5,5-Tetracyano-2-Hydroxy-2-Methyl-4,6-Diphenylcyclohexane-1-Carboxylate in Calf Thymus DNA

Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative

Synthesis, structure, supramolecular assembly inspection by Hirshfeld surface analysis, DFT study and molecular docking inspection of 4,5-bis(2-chlorophenyl)-8a-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dithione

Synthesis, crystal structure, and biological evaluation of optically active 2‐amino‐4‐aryl‐7,7‐dimethyl‐5‐oxo‐5,6,7,8‐tetrahydro‐4H‐chromen‐3‐carbonitriles: Antiepileptic, antidiabetic, and anticholinergics potentials

Molecular docking study and molecular dynamics simulation of ethyl 3,5‐diphenyl‐1 H ‐pyrrole‐2‐carboxylate and (Z)‐ethyl‐2‐(3‐oxo‐1,3‐diphenylprop‐1‐enylamino)acetate

Molecular docking study and molecular dynamics simulation of ethyl 3,5‐diphenyl‐1H‐pyrrole‐2‐carboxylate and (Z)‐ethyl‐2‐(3‐oxo‐1,3‐diphenylprop‐1‐enylamino)acetate

Synthesis, structure, DFT study and molecular docking inspection of spirobi[hexahydropyrimidine]-diones derivative

Ethyl 4-(5-bromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Biological Activity and Molecular Docking Study of Some Bicyclic Structures: Antidiabetic and Anticholinergic Potentials

Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Synthesis, crystal structure, and biological evaluation of optically active 2‐amino‐4‐aryl‐7,7‐dimethyl‐5‐oxo‐5,6,7,8‐tetrahydro‐4 H ‐chromen‐3‐carbonitriles: Antiepileptic, antidiabetic, and anticholinergics potentials

9-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one

Synthesis, characterization, crystal structure and bioactivities of novel enamine and pyrrole derivatives endowed with acetylcholinesterase, α-glycosidase and human carbonic anhydrase inhibition effects

Synthesis and Bioactivity of New Analogue of Bicyclic 1‐Azafagomine

Ethyl 4-(5-bromo-2-hy-droxy-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate

ChemInform Abstract: Barbituric Acids as a Useful Tool for the Construction of Coordination and Supramolecular Compounds

1-(9-Methyl-11-sulfanyl-idene-8-oxa-10,12-diaza-tricyclo-[7.3.1.0]trideca-2,4,6-trien-13-yl)ethanone

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