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Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation

Heliyon, 2024-07, Vol.10 (13), p.e33814, Article e33814

2024

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Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks and computational studies of Schiff base derivative

Heliyon, 2022-08, Vol.8 (8), p.e10047-e10047, Article e10047

2022

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Synthesis of new bioactive venlafaxine analogs: Novel thiazolidin-4-ones as antimicrobials

Bioorganic & medicinal chemistry, 2006-04, Vol.14 (7), p.2290-2299

2006

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Optical and structural properties of chalcone NLO single crystals

Journal of molecular structure, 2011-11, Vol.1005 (1), p.1-7

2011

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Synthesis, structural characterization, and DFT studies of anti-cancer drug N-(2-Aminophenyl)-2-(4-bromophenoxy)acetamide

Heliyon, 2021-03, Vol.7 (3), p.e06464, Article e06464

2021

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Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1,3,4 oxadiazole derivative

Journal of molecular structure, 2022-03, Vol.1252, p.132203, Article 132203

2022

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Synthesis, characterizations of new Schiff base heterocyclic derivatives and their optoelectronic, computational studies with level II & III features of LFPs

Journal of molecular structure, 2022-09, Vol.1264, p.133231, Article 133231

2022

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Rationalizing the stability and noncovalent interactions of N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(methylthio)thiazole-4-carboxamide: Insights from X‐ray structure and QTAIM analysis

Journal of molecular structure, 2025-01, Vol.1319, p.139407, Article 139407

2025

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Synthesis, structure analysis, DFT calculations, Hirshfeld surface studies, and energy frameworks of 6-Chloro-3-[(4-chloro-3-methylphenoxy)methyl][1,2,4]triazolo[4,3-b]pyridazine

Journal of molecular structure, 2021-08, Vol.1237, p.130282, Article 130282

2021

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Design-based synthesis, molecular docking analysis of an anti-inflammatory drug, and geometrical optimization and interaction energy studies of an indole acetamide derivative

Journal of molecular structure, 2020-02, Vol.1202, p.127244, Article 127244

2020

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Synthesis, structure elucidation, energy frameworks, and DFT calculations of 2,5-diphenyl-1,3,4-thiadiazole

Journal of molecular structure, 2023-07, Vol.1283, p.135320, Article 135320

2023

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Preparation and characterisation of Isophthalic-Bi2O3 polymer composite gamma radiation shields

Radiation physics and chemistry (Oxford, England : 1993), 2017-01, Vol.130, p.351-358

2017

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Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative

Journal of molecular structure, 2022-03, Vol.1251, p.132063, Article 132063

2022

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Design, synthesis, molecular docking and DFT computational insight on the structure of Piperazine sulfynol derivatives as a new antibacterial contender against superbugs MRSA

Journal of molecular structure, 2022-01, Vol.1247, p.131333, Article 131333

2022

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Synthesis, crystal structure characterization, Hirshfeld surface analysis, and Quantum chemical computations of Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate

Journal of molecular structure, 2021-10, Vol.1242, p.130747, Article 130747

2021

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Structure property relationship of two pyrazole derivatives: Insights from crystal structure and computational studies

Journal of molecular structure, 2023-03, Vol.1276, p.134771, Article 134771

2023

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Synthesis, Elucidation, Hirshfeld surface analysis, and DFT calculations of 4-chloro-N-[2-(2-1H-indol-3-yl-acetylamino)-phenyl]-benzamide

Journal of molecular structure, 2019-02, Vol.1178, p.384-393

2019

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Experimental and computational studies on the synthesis and structural characterization of 2-(4-chlorophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

Journal of molecular structure, 2022-02, Vol.1249, p.131588, Article 131588

2022

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Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis

Journal of molecular structure, 2022-10, Vol.1266, p.133378, Article 133378

2022

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N-[2-(5-bromo-2-chloro-pyrimidin-4-yl)thio)-4-methoxy-phenyl]-4-chlorobenzenesulfonamide: The existence of H-bond and halogen bond interactions assisted supramolecular architecture – A quantum chemical investigation

Journal of molecular structure, 2022-11, Vol.1267, p.133476, Article 133476

2022

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Crystal structure studies, Hirshfeld surface analysis, 3D energy frameworks, computational studies and docking analysis of a 2-(4-nitrophenyl)-2-oxoethyl 2-methoxybenzoate

Journal of molecular structure, 2023-06, Vol.1282, p.135215, Article 135215

2023

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Synthesis, structure elucidation, Hirshfeld surface analysis, energy frameworks and DFT studies of novel ethyl 2-(5-methyl-2-oxopyridin-N-yl)acetate (OPA)

Journal of molecular structure, 2022-12, Vol.1270, p.133928, Article 133928

2022

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Synthesis, structure elucidation, hirshfeld surface, DFT studies of Hydrazide derivative: Experimental and theoretical approach

Chemical Data Collections, 2023-06, Vol.45, p.101030, Article 101030

2023

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Analyses of the structure and supramolecular organisation of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid

Chemical Data Collections, 2023-10, Vol.47, p.101058, Article 101058

2023

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Crystal growth and characterization of new nonlinear optical chalcone derivative: 1-(4-Methoxyphenyl)-3-(3, 4-dimethoxyphenyl)-2-propen-1-one

Journal of crystal growth, 2006-09, Vol.295 (1), p.44-49

2006

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Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation

Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks and computational studies of Schiff base derivative

Synthesis of new bioactive venlafaxine analogs: Novel thiazolidin-4-ones as antimicrobials

Optical and structural properties of chalcone NLO single crystals

Synthesis, structural characterization, and DFT studies of anti-cancer drug N-(2-Aminophenyl)-2-(4-bromophenoxy)acetamide

Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1,3,4 oxadiazole derivative

Synthesis, characterizations of new Schiff base heterocyclic derivatives and their optoelectronic, computational studies with level II & III features of LFPs

Rationalizing the stability and noncovalent interactions of N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(methylthio)thiazole-4-carboxamide: Insights from X‐ray structure and QTAIM analysis

Synthesis, structure analysis, DFT calculations, Hirshfeld surface studies, and energy frameworks of 6-Chloro-3-[(4-chloro-3-methylphenoxy)methyl][1,2,4]triazolo[4,3-b]pyridazine

Design-based synthesis, molecular docking analysis of an anti-inflammatory drug, and geometrical optimization and interaction energy studies of an indole acetamide derivative

Synthesis, structure elucidation, energy frameworks, and DFT calculations of 2,5-diphenyl-1,3,4-thiadiazole

Preparation and characterisation of Isophthalic-Bi2O3 polymer composite gamma radiation shields

Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative

Design, synthesis, molecular docking and DFT computational insight on the structure of Piperazine sulfynol derivatives as a new antibacterial contender against superbugs MRSA

Synthesis, crystal structure characterization, Hirshfeld surface analysis, and Quantum chemical computations of Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate

Structure property relationship of two pyrazole derivatives: Insights from crystal structure and computational studies

Synthesis, Elucidation, Hirshfeld surface analysis, and DFT calculations of 4-chloro-N-[2-(2-1H-indol-3-yl-acetylamino)-phenyl]-benzamide

Experimental and computational studies on the synthesis and structural characterization of 2-(4-chlorophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis

N-[2-(5-bromo-2-chloro-pyrimidin-4-yl)thio)-4-methoxy-phenyl]-4-chlorobenzenesulfonamide: The existence of H-bond and halogen bond interactions assisted supramolecular architecture – A quantum chemical investigation

Crystal structure studies, Hirshfeld surface analysis, 3D energy frameworks, computational studies and docking analysis of a 2-(4-nitrophenyl)-2-oxoethyl 2-methoxybenzoate

Synthesis, structure elucidation, Hirshfeld surface analysis, energy frameworks and DFT studies of novel ethyl 2-(5-methyl-2-oxopyridin-N-yl)acetate (OPA)

Synthesis, structure elucidation, hirshfeld surface, DFT studies of Hydrazide derivative: Experimental and theoretical approach

Analyses of the structure and supramolecular organisation of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid

Crystal growth and characterization of new nonlinear optical chalcone derivative: 1-(4-Methoxyphenyl)-3-(3, 4-dimethoxyphenyl)-2-propen-1-one

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