dc.contributor.authors |
Karrouchi, Khalid; Fettach, Saad; Tamer, Omer; Avci, Davut; Basoglu, Adil; Atalay, Yusuf; Radi, Smaail; Ghabbour, Hazem A.; Mabkhot, Yahia N.; Faouzi, My El Abbes; Ansar, M'hammed |
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dc.date.accessioned |
2022-12-20T13:25:30Z |
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dc.date.available |
2022-12-20T13:25:30Z |
|
dc.date.issued |
2022 |
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dc.identifier.issn |
1040-6638 |
|
dc.identifier.uri |
http://dx.doi.org/10.1080/10406638.2022.2036774 |
|
dc.identifier.uri |
https://hdl.handle.net/20.500.12619/99352 |
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dc.description |
Bu yayının lisans anlaşması koşulları tam metin açık erişimine izin vermemektedir. |
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dc.description.abstract |
Herein we report the synthesis, DFT calculations, and molecular docking studies of a pyrazole derivative, (E)-N'-benzylidene-5-methyl-1H-pyrazole-3-carbohydrazide (E-BMPC) as alpha-glucosidase and alpha-amylase inhibitor. Molecular structure of E-BMPC has been confirmed by single crystal X-ray diffraction (XRD), FTIR, H-1, and C-13 NMR spectra. In addition, density functional theory (DFT) calculations on E-BMPC were carried out to obtain frontier molecular orbital energies and first-order static hyperpolarizability (beta). The alpha-amylase and alpha-glucosidase enzyme inhibitory of E-BMPC was also tested. E-BMPC displayed moderate inhibitory activity with IC50 values 310.57 +/- 2.67 and 182.19 +/- 3.20 against alpha-glucosidase and alpha-amylase enzymes, respectively. Molecular docking analysis provided the inhibition constant of E-BMPC molecule for alpha-amylase enzyme as 33.60 mu M. Both in vitro and in silico enzyme inhibition studies showed that E-BMPC molecule is a better inhibitor for alpha-amylase than alpha-glucosidase. The beta parameter for the molecule under investigation was also calculated as 4.2 x 10(-30) esu. |
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dc.language |
English |
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dc.language.iso |
eng |
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dc.relation.isversionof |
10.1080/10406638.2022.2036774 |
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dc.subject |
Chemistry |
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dc.subject |
Pyrazole |
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dc.subject |
crystal structure |
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dc.subject |
DFT |
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dc.subject |
molecular docking |
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dc.subject |
alpha-glucosidase and alpha-amylase |
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dc.title |
Experimental and Computational Interaction Studies of (E)-N'-Benzylidene-5-Methyl-1H-Pyrazole-3-Carbohydrazide with alpha-Glucosidase and alpha-Amylase Enzymes: A Detailed Structural, Spectroscopic, and Biophysical Study |
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dc.type |
Early Access |
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dc.contributor.authorID |
Fettach, Saad/0000-0001-9021-7892 |
|
dc.contributor.authorID |
TAMER, OMER/0000-0002-2241-789X |
|
dc.contributor.authorID |
Avci, Davut/0000-0002-9011-6191 |
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dc.relation.journal |
POLYCYCLIC AROMATIC COMPOUNDS |
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dc.identifier.doi |
10.1080/10406638.2022.2036774 |
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dc.identifier.eissn |
1563-5333 |
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dc.contributor.author |
Karrouchi, Khalid |
|
dc.contributor.author |
Fettach, Saad |
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dc.contributor.author |
Tamer, Omer |
|
dc.contributor.author |
Avci, Davut |
|
dc.contributor.author |
Basoglu, Adil |
|
dc.contributor.author |
Atalay, Yusuf |
|
dc.contributor.author |
Radi, Smaail |
|
dc.contributor.author |
Ghabbour, Hazem A. |
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dc.contributor.author |
Mabkhot, Yahia N. |
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dc.relation.publicationcategory |
Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı |
|