Crystal structure, Hirshfeld surface analysis, PIXEL energy and molecular electronic properties on [2-(2-nitrobenzylidene)-amino naphthalene]

Subashini, A.; Arunagiri, C.; Saranya, M.

doi:10.1016/j.cdc.2020.100549

Cited by 6 publications

(1 citation statement)

References 21 publications

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“…The extent of donor‐acceptor interaction has been mapped using the color‐coded surface. Red color spots are indicative of contacts having distance shorter than vdW distance [29] . However, contacts larger than vdW are represented by blue color.…”

Section: Resultsmentioning

confidence: 99%

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

et al. 2021

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Bovine serum albumin (BSA) serves as a model protein to explore drug‐protein interactions due to its structural similarities with Human serum albumin (HSA). In this report, the binding tendency of BSA protein with synthesized trifluoromethyl functionalized pyrazoles i. e., 5‐hydroxy‐3‐(p‐methoxyphenyl)‐5‐trifluoromethyl‐4,5‐dihydropyrazole‐1‐thiocarboxamide (2 a) and 5‐hydroxy‐3‐(p‐bromophenyl)‐5‐trifluoromethyl‐4,5‐dihydropyrazole‐1‐thiocarboxamide (2 b) was explored using spectroscopic techniques. The pyrazoles were synthesized by a one‐pot reaction and characterized with the help of single‐crystal X‐ray diffraction. The crystallographic parameters were found to be in close agreement with those evaluated computationally using density functional theory (DFT). Further, to explore the nature of interactions involved in binding, Hirshfeld surface analysis was carried out, which indicated the presence of non‐covalent interactions. Specifically, hydrogen bonding viz O−H, S−H and F−H were observed in both cases. As predicted by DFT based global reactivity descriptors, compound 2 a is chemically softer than 2 b. In silico molecular docking and molecular dynamic studies were also performed to validate the nature of binding interactions present in both cases.

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Section: Resultsmentioning

confidence: 99%

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

et al. 2021

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A newly synthesized small molecule: the evaluation against Alzheimer's Disease by in silico drug design and computational structure analysis methods

Şahin

Dege

2021

Journal of Molecular Structure

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Investigation of syntheses, structures, theoretical calculations, and fluorescence properties of two N₃O-donor half-salamo-type Cu(II) complexes

Man

Feng

et al. 2022

Journal of Coordination Chemistry

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Crystal structure, Hirshfeld surface analysis, PIXEL energy and molecular electronic properties on [2-(2-nitrobenzylidene)-amino naphthalene]

Cited by 6 publications

References 21 publications

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

A newly synthesized small molecule: the evaluation against Alzheimer's Disease by in silico drug design and computational structure analysis methods

Investigation of syntheses, structures, theoretical calculations, and fluorescence properties of two N₃O-donor half-salamo-type Cu(II) complexes

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Crystal structure, Hirshfeld surface analysis, PIXEL energy and molecular electronic properties on [2-(2-nitrobenzylidene)-amino naphthalene]

Cited by 6 publications

References 21 publications

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

A newly synthesized small molecule: the evaluation against Alzheimer's Disease by in silico drug design and computational structure analysis methods

Investigation of syntheses, structures, theoretical calculations, and fluorescence properties of two N3O-donor half-salamo-type Cu(II) complexes

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Investigation of syntheses, structures, theoretical calculations, and fluorescence properties of two N₃O-donor half-salamo-type Cu(II) complexes