Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research

Sayın, Koray; Karakaş, Duran

doi:10.1016/j.saa.2018.05.055

Cited by 36 publications

(19 citation statements)

References 24 publications

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“…As the interaction between molecule and protein increases, the activity of the molecule increases [51][52][53]. These interactions have many interactions such as hydrogen bonds, polar and hydrophobic interactions, π-π and halogen [54][55][56][57][58][59][60]. These interactions are represented in Figure 13 and 14.…”

Section: Resultsmentioning

confidence: 99%

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Tüzün¹

2020

Turkish Computational and Theoretical Chemistry

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There are many hormones and molecules in the human body. Many of these take place in different jobs and tasks. Some of these hormones are serotonin (A1), testosterone (A2), dopamine (A3), adrenaline (A4), methylcytosine (A5) and creatine (A6). The anti-oxidant properties of these molecules in both gas and water phases of the HF/6-31++G(d,p) basis set were calculated with the Gaussian package program. After this process, molecular docking calculations were made to compare the activities of molecules against proteins with anti-oxidant properties whose name are human peroxiredoxin-5 (HP5) and bovine xanthine oxidase (BXO), were compared.

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Section: Resultsmentioning

confidence: 99%

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Tüzün¹

2020

Turkish Computational and Theoretical Chemistry

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“…[32] The next parameter is Glide Evdw, which provides information about van These interactions include hydrogen bonds, polar and hydrophobic interactions, π-π, and halogen bonds. [33][34][35][36][37][38][39][40] F After the interactions of molecules with enzymes are examined, these molecules should be examined to be used as drugs in the future. solute SASA, which refers to the total surface area accessible by a solvent.…”

Section: Docking Resultsmentioning

confidence: 99%

In vitro inhibitory effects of some acetophenone derivatives on some metabolic enzymes and molecular docking

Taslimi

2020

Archiv der Pharmazie

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“…The result of the calculations Aldose reductase α-Glycosidase Acarbose (ACR) was used as a positive control for α-glycosidase. [33,34] b…”

Section: Molecular Dockingmentioning

confidence: 99%

“…[42] In explaining the biological activities of molecules, interactions between pyrazolyl-thiazole derivatives and enzymes are very important, as shown in Figure 5, which has many interactions such as hydrogen bonds, polar and hydrophobic interactions, π-π, and halogen bonds. [33,34,[43][44][45][46] After comparing the biological activities of pyrazolyl-thiazole derivatives, it is necessary to investigate whether pyrazolyl-thiazole derivatives can be used as active pharmaceutical ingredients in the future. The ADME analysis of molecules should be performed for this examination.…”

Section: Molecular Docking Calculations Of Pyrazolyl-thiazole Derivatmentioning

confidence: 99%

Determination of the inhibition profiles of pyrazolyl–thiazole derivatives against aldose reductase and α‐glycosidase and molecular docking studies

Demir

Taslimi

Koçyiğit

et al. 2020

Archiv der Pharmazie

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Aldose reductase (AR) is the first and rate-limiting enzyme of the polyol pathway, which converts glucose to sorbitol in an NADPH-dependent reaction. α-Glycosidase breaks down starch and disaccharides to glucose. Hence, inhibition of these enzymes can be regarded a considerable approach in the treatment of diabetic complications. AR was purified from sheep liver using simple chromatographic methods. The inhibitory effects of pyrazolyl-thiazoles ((3aR,4S,7R,7aS)-2-(4-{1-[4-(4-bromophenyl) thiazol-2-yl]-5-(aryl)-4,5-dihydro-1H-pyrazol-3-yl}phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione derivatives; 3a-i) on AR and α-glycosidase enzymes were investigated. All compounds showed a good inhibitory action against AR and α-glycosidase. Among these compounds, compound 3d exhibited the best inhibition profiles against AR, with a K i value of 7.09 ± 0.19 µM, whereas compound 3e showed the lowest inhibition effects, with a K i value of 21.89 ± 1.87 µM. Also, all compounds showed efficient inhibition profiles against α-glycosidase, with K i values in the range of 0.43 ± 0.06 to 2.30 ± 0.48 µM, whereas the K i value of acarbose was 12.60 ± 0.78 µM. Lastly, molecular modeling approaches were implemented to predict the binding affinities of compounds against AR and α-glycosidase. In addition, the ADME analysis of the molecules was performed.

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Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research

Cited by 36 publications

References 24 publications

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

In vitro inhibitory effects of some acetophenone derivatives on some metabolic enzymes and molecular docking

Determination of the inhibition profiles of pyrazolyl–thiazole derivatives against aldose reductase and α‐glycosidase and molecular docking studies

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