Molecular Dynamics Exploration of Selectivity of Dual Inhibitors 5M7, 65X, and 65Z toward Fatty Acid Binding Proteins 4 and 5

Yan, Fangfang; Xin-Guo, Liu; Zhang, Shaolong; Su, Jing; Zhang, Qinggang; Chen, Jianzhong

doi:10.3390/ijms19092496

Cited by 47 publications

(21 citation statements)

References 91 publications

(93 reference statements)

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“…The study subject was FABP4—a newer adipokine which appears to be involved in the pathophysiology not only of GDM but also of adiposity, insulin resistance, T2DM, atherosclerosis, hypertension, coronary artery and cerebrovascular diseases, and metabolic syndrome [18,21,22,23,24,25,26,29,30]. In our previous study, we concluded that FABP4 seems to be an “inauspicious”/a proinflammatory adipokine [18].…”

Section: Discussionmentioning

confidence: 99%

“…Additionally, animal models deficient in FABP4 present reduced hyperinsulinemia and insulin resistance in obesity, which is suggestive of this adipocytokine’s effect on the interdependence between obesity and insulin resistance [20]. FABP4 appears to be one of the most probable candidates involved in the pathophysiology of GDM [21], as well as adiposity, insulin resistance, type 2 diabetes mellitus (T2DM), atherosclerosis, hypertension, coronary artery, cerebrovascular diseases, and metabolic syndrome [22,23,24,25,26].…”

Section: Introductionmentioning

confidence: 99%

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FABP4 in Gestational Diabetes—Association between Mothers and Offspring

Patro-Małysza

Trojnar

Kimber-Trojnar

et al. 2019

JCM

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Fetuses exposed to gestational diabetes mellitus (GDM) have a higher risk of abnormal glucose homeostasis in later life. The molecular mechanisms of this phenomenon are still not fully understood. Fatty acid binding protein 4 (FABP4) appears to be one of the most probable candidates involved in the pathophysiology of GDM. The main aim of the study was to investigate whether umbilical cord serum FABP4 concentrations are altered in term neonates born to GDM mothers. Two groups of subjects were selected—28 healthy controls and 26 patients with GDM. FABP4, leptin, and ghrelin concentrations in the umbilical cord serum, maternal serum, and maternal urine were determined via an enzyme-linked immunosorbent assay. The umbilical cord serum FABP4 levels were higher in the GDM offspring and were directly associated with the maternal serum FABP4 and leptin levels, as well as the prepregnancy body mass index (BMI) and the BMI at and after delivery; however, they correlated negatively with birth weight and lipid parameters. In the multiple linear regression models, the umbilical cord serum FABP4 concentrations depended positively on the maternal serum FABP4 and negatively on the umbilical cord serum ghrelin levels and the high-density lipoprotein cholesterol. There are many maternal variables that can affect the level of FABP4 in the umbilical cord serum, thus, their evaluation requires further investigation.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

FABP4 in Gestational Diabetes—Association between Mothers and Offspring

Patro-Małysza

Trojnar

Kimber-Trojnar

et al. 2019

JCM

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“…This newer adipokine appears to be one of the most probable candidates involved in the pathophysiology of GDM, similarly to well-known and verified markers of diabetes and obesity, such as adiponectin, leptin, and tumour necrosis factor α (TNFα) [11,12,13]. Furthermore, the roles of FABP4 in the development of adiposity, insulin resistance, T2DM, atherosclerosis, hypertension, coronary artery and cerebrovascular diseases, as well as metabolic syndrome, are of great concern [14,15,16,17,18].…”

Section: Introductionmentioning

confidence: 99%

Fatty Acid-Binding Protein 4—An “Inauspicious” Adipokine—In Serum and Urine of Post-Partum Women with Excessive Gestational Weight Gain and Gestational Diabetes Mellitus

Kimber-Trojnar

Patro-Małysza

Trojnar

et al. 2018

JCM

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The exact roles of adipokines in the pathogenesis of type 2 diabetes and obesity are still unclear. The aim of the study was to evaluate fatty acid binding protein 4 (FABP4) concentrations in the serum and urine of women with excessive gestational weight gain (EGWG) and gestational diabetes mellitus (GDM) in the early post-partum period, with reference to their laboratory test results, body composition, and hydration status. The study subjects were divided into three groups: 24 healthy controls, 24 mothers with EGWG, and 22 GDM patients. Maternal body composition and hydration status were evaluated by the bioelectrical impedance analysis (BIA) method. Concentrations of FABP4, leptin, and ghrelin were determined via enzyme-linked immunosorbent assay (ELISA). Healthy women were characterized by the lowest serum leptin concentrations and by a negative correlation between the serum and urine FABP4 levels. Serum FABP4 levels were the highest in the GDM group. Serum FABP4 and leptin concentrations correlated positively in the GDM group. The EGWG group had the highest degree of BIA disturbances in the early puerperium and positive correlations between the urine FABP4 and serum leptin and ghrelin concentrations. The physiological and pathological significance of these findings requires further elucidation.

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“…Relative contributions, but on a smaller scale of the hydrogen bond, and cation‐π and π‐π interactions were also detected. [ 57,58 ]…”

Section: Resultsmentioning

confidence: 99%

Interactions between procyanidin oligomers and the active form of matrix metalloproteinase‐7: A theoretical insight

Mendoza–Wilson

Balandrán‐Quintana

2020

Int J of Quantum Chemistry

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The objective of this study was to determine the sites and modes of interaction of the most common oligomers of B‐type procyanidins (PCs) with the active form of the matrix metalloproteinase‐7 (MMP‐7) and some molecular properties of the PCs by using theoretical methods. These data may provide useful insights into the ability of PCs to act as selective MMP‐7 inhibitors. Some stereoisomers that predominated in the analyzed PCs (PB2, PC1, tetramer) could act as selective inhibitors of MMP‐7 due to their interaction with amino acids of the subsites S2 and/or S1′ in the active site, and with some specific amino acids of MMP‐7 that bind to cholesterol sulfate to promote proteolysis of the cell membrane. Hydrogen bonding was the main interaction of PB2 and PC1 with MMP‐7, while in the tetramer, the van der Waals interactions prevailed. The determination of molecular properties such as chemical reactivity and stability by the highest occupied molecular orbital and lowest unoccupied molecular orbital gap, revealed that oligomers of PCs acquired very stable poses in their docking with MMP‐7. Polarizability seems to be an important factor for PCs with large molecular volume (PC1, tetramer) to establish contact with amino acids of narrow subsites in the active site (S2, S1′) and amino acids located outside the active site.

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Molecular Dynamics Exploration of Selectivity of Dual Inhibitors 5M7, 65X, and 65Z toward Fatty Acid Binding Proteins 4 and 5

Cited by 47 publications

References 91 publications

FABP4 in Gestational Diabetes—Association between Mothers and Offspring

FABP4 in Gestational Diabetes—Association between Mothers and Offspring

Fatty Acid-Binding Protein 4—An “Inauspicious” Adipokine—In Serum and Urine of Post-Partum Women with Excessive Gestational Weight Gain and Gestational Diabetes Mellitus

Interactions between procyanidin oligomers and the active form of matrix metalloproteinase‐7: A theoretical insight

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