scholarly journals Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Uwaisulqarni M. Osman ◽  
Sharmili Silvarajoo ◽  
Muhamad Fairus Noor Hassim ◽  
Suhana Arshad ◽  
Ainizatul Husna Anizaim ◽  
...  

This article presents both experimental and computational study of a new Ni(II) complex, namely, bis{2-(2-trifluoromethylbenzylidene)hydrazine-1-carbothioamido-κ2N2, S}nickel(II) (abbreviate as NiL2). The complex was synthesized and well characterized using various spectroscopic methods. The single X-ray crystallographic study revealed a distorted square planar geometry around Ni(II) metal ion centre in which the angles deviated from ideal 90° with a maximum value of 6.57° occupied by nitrogen and sulphur donor atoms. The theoretical bond lengths and angles for the NiL2 complex were obtained by using the B3LYP level of density function theory (DFT) with LANL2DZ/6-311G (d, p) basis sets. These results showed very good agreement with the experimental X-ray values. The electrophilicity index (ω = 50.233 eV) shows that the NiL2 complex is a very strong electrophile. In addition, strong F⋯H/H⋯F interactions with 28.5% of the total Hirshfeld surface analyses in NiL2 were obtained indicating that the complex could bind with protein effectively. Furthermore, the new NiL2 complex was docked with plasma retinol-binding protein 4 (RBP4) (PDB id: 5NU7), which implied that the NiL2 complex bound to Tyrosine 133 and Aspartate 102 amino acids via N-H intermolecular hydrogen bonds.


2020 ◽  
Vol 17 (1) ◽  
Author(s):  
Chuyao Jin ◽  
Lizi Lin ◽  
Na Han ◽  
Zhiling Zhao ◽  
Zheng Liu ◽  
...  

Abstract Background To assess the association between plasma retinol-binding protein 4 (RBP4) levels both in the first trimester and second trimester and risk of gestational diabetes mellitus (GDM). Methods Plasma RBP4 levels and insulin were measured among 135 GDM cases and 135 controls nested within the Peking University Birth Cohort in Tongzhou. Multivariable linear regression analysis was conducted to assess the influence of RBP4 levels on insulin resistance. Conditional logistic regression models were used to compute the odds ratio (OR) and 95% confidence interval (CI) between RBP4 levels and risk of GDM. Results The GDM cases had significantly higher levels of RBP4 in the first trimester than controls (medians: 18.0 μg/L vs 14.4 μg/L; P < 0.05). Plasma RBP4 concentrations in the first and second trimester were associated with fasting insulin, homeostasis model assessment for insulin resistance (HOMA-IR), and the quantitative insulin sensitivity check index (QUICKI) in the second trimester (all P < 0.001). With adjustment for diet, physical activity, and other risk factors for GDM, the risk of GDM increased with every 1-log μg/L increment of RBP4 levels, and the OR (95% CI) was 3.12 (1.08–9.04) for RBP4 in the first trimester and 3.38 (1.03–11.08) for RBP4 in the second trimester. Conclusions Plasma RBP4 levels both in the first trimester and second trimester were dose-dependently associated with increased risk of GDM.





2021 ◽  
Vol 18 ◽  
Author(s):  
Shuqiong Liu ◽  
Jiande Li ◽  
Xiaoming Rong ◽  
Yingmei Wei ◽  
Ying Peng ◽  
...  

Aim and purpose: Progressive stroke (PS) lacks effective treatment measures and leads to serious disability or death. Retinol binding protein 4 (RBP4) could be closely associated with acute ischemic stroke(AIS). We aimed to explore plasma RBP4 as a biomarker for detecting the progression in patients with AIS. Methods: Participants of this retrospective study were 234 patients with AIS within the 48 h onset of disease. The primary endpoint was to ascertain if there was PS through the National Institute of Health stroke scale (NIHSS), early prognosis was confirmed through the modified Rankin scale score (mRS) at discharge or 14 days after the onset of stroke, and determine the significance of demographic characteristics and clinical data . Results: In this study, 43 of 234 patients demonstrated PS. . The level of plasma RBP4 in patients with progressive stroke was significantly lower (29 mg/L, 22.60-40.38 mg/L) than that without progression (38.70 mg/L, 27.28-46.40 mg/L, P = 0.003). In patients with lower plasma RBP4, he proportion of patients with progression (c2 = 9.63, P = 0.008) and with mRS scores ≥2 (c2 = 6.73, P = 0.035) were significantly higher Multivariate logistic regression analysis showed that a lower RBP4 level on admission was an independent risk factor for progressive stroke during hospitalization with an OR value of 2.70 (P = 0.03, 95% CI: 1.12-6.52). Conclusion: A low plasma RBP4 level on admission could be an independent risk factor of PS during hospitalization.



2007 ◽  
Vol 72 (4) ◽  
pp. 505-511 ◽  
Author(s):  
J. Raila ◽  
A. Henze ◽  
J. Spranger ◽  
M. Möhlig ◽  
A.F.H. Pfeiffer ◽  
...  


2009 ◽  
Vol 77 (1) ◽  
pp. 27-32 ◽  
Author(s):  
Mabrouk A Abd Eldaim ◽  
Akihiro Kamikawa ◽  
Mohamed M Soliman ◽  
Mohamed M Ahmed ◽  
Yuko Okamatsu-Ogura ◽  
...  

Retinol-binding protein 4 (RBP4) is a plasma protein involved in retinol transportation, and recent evidence in rodents suggests that RBP4 is also a metabolic regulator that modifies insulin sensitivity. To assess how RBP4 levels are regulated in ruminants, we determined the RBP4 concentrations in bovine plasma and milk using Western blot analysis. Plasma RBP4 levels in non-pregnant non-lactating (control) cows were around 45 μg/ml, which were sustained during 60-h fasting, but decreased significantly 4 h after lipopolysaccharide (LPS) administration. Basal plasma retinol concentration was around 30 μg/dl, but this decreased to approximately one-third and one-half of these values during fasting and 8 h after LPS challenge, respectively. Plasma RBP4 and retinol levels in cows 3–6 d before parturition were comparable to those of the controls. However, on the day of parturition both were significantly decreased and had returned to basal levels by two weeks after calving. Interestingly, RBP4 was clearly detected in colostrum (16·4±5·6 μg/ml) but was only faintly detected in milk from cows at 7 d and 15 d after calving. Retinol concentrations in colostrum were almost 10-fold higher than those in plasma, while those in milk were comparable to those in plasma. These results suggest that RBP4 and retinol levels are independently regulated under physiological and pathophysiological conditions and that RBP4, like retinol, is transferred from maternal stores to calves through colostrum.



2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Fatih Şen ◽  
Ramazan Şahin ◽  
Muharrem Dinçer ◽  
Ömer Andaç ◽  
Murat Taş

The paper presents a combined experimental and computational study of hexa(1-vinylimidazole)Ni(II) perchlorate complex. The complex was prepared in the laboratory and crystallized in the monoclinic space group P21/n with a=8.442(5), b=13.686(8), c=16.041(9) Å, α=γ=90, β=96.638(5), and Z=1. The complex has been characterized structurally (by single-crystal X-Ray diffraction) and its molecular structure in the ground state has been calculated using the density functional theory (DFT) methods with 6-31G(d) and LanL2DZ basis sets. Thermal behaviour and stability of the complex were studied by TGA/DTA analyses. Besides, the nonlinear optical effects (NLO), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and the Mulliken charge distribution were investigated theoretically.



2009 ◽  
Vol 68 (OCE3) ◽  
Author(s):  
M. Spence ◽  
U. Bradley ◽  
C. H. Courtney ◽  
M. C. McKinley ◽  
C. N. Ennis ◽  
...  


2013 ◽  
Vol 28 (2) ◽  
pp. 129-133
Author(s):  
Anak Agung Gede Budhitresna ◽  
◽  
Ketut Suastika ◽  
Anak Agung Gede Budhiarta ◽  
Anwar Santoso


2009 ◽  
Vol 11 (12) ◽  
pp. 1163-1168 ◽  
Author(s):  
Peter Bobbert ◽  
Alice Weithäuser ◽  
Janin Andres ◽  
Thomas Bobbert ◽  
Uwe Kühl ◽  
...  


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