Antihyperglycemic activity with DPP-IV inhibition of alkaloids from seed extract of Castanospermum australe: Investigation by experimental validation and molecular docking

Phytomedicine ◽  
2012 ◽  
Vol 20 (1) ◽  
pp. 24-31 ◽  
Author(s):  
Sudhanshu Kumar Bharti ◽  
Supriya Krishnan ◽  
Amit Kumar ◽  
Kaushal Kishore Rajak ◽  
Krishna Murari ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Experimental Validation ◽  
Seed Extract ◽  
Antihyperglycemic Activity ◽  
Dpp Iv ◽  
Castanospermum Australe

scholarly journals Preparation and Characterisation of Polyphenol-HP-β-Cyclodextrin Inclusion Complex that Protects Lamb Tripe Protein against Oxidation

Molecules ◽  
2019 ◽  
Vol 24 (24) ◽  
pp. 4487 ◽  
Author(s):  
Wenhui Li ◽  
Lidan Ran ◽  
Fei Liu ◽  
Ran Hou ◽  
Wei Zhao ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inclusion Complex ◽  
Inclusion Complexes ◽  
Radical Scavenging ◽  
Three Dimensional ◽  
Grape Seed Extract ◽  
Grape Seed ◽  
Myofibrillar Protein ◽  
Seed Extract ◽  
Target Protein

Grape seed extract (GSE) displays strong antioxidant activity, but its instability creates barriers to its applications. Herein, three HP-β-CD/GSE inclusion complexes with host–guest ratios of 1:0.5, 1:1, and 1:2 were successfully prepared by co-precipitation method to improve stability. Successful embedding of GSE in the HP-β-CD cavity was confirmed by fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM) analyses. The Autodock Tools 1.5.6 was used to simulate the three-dimensional supramolecular structure of the inclusion complex of 2-hydroxypropyl-β-cyclodextrin and grape seed extract (HP-β-CD/GSE) by molecular docking. The MALDI-TOF-MS technology and chemical database Pubchem, and structural database PDB were combined to reconstitute the three-dimensional structure of target protein. The binding mode of the HP-β-CD/GSE inclusion complex to target protein was studied at the molecular level, and the antioxidant ability of the resulting HP-β-CD/GSE inclusion complexes was investigated by measuring 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging. The effects of HP-β-CD/GSE on myofibrillar protein from lamb tripe were also investigated under oxidative conditions. The positions and interactions of the binding sites of HP-β-CD/GSE inclusion complexes and target protein receptors were simulated by molecular docking. The results showed that HP-β-CD/GSE inclusion complexes were successfully prepared, optimally at a molar ratio of 1:2. At low (5 μmol/g) to medium (105 μmol/g) concentrations, HP-β-CD/GSE inclusion complexes decreased the carbonyl content, hydrophobicity, and protein aggregation of myofibrillar protein from lamb tripe, and increased the sulphydryl content. Furthermore, high concentration (155 μmol/g) of HP-β-CD/GSE inclusion complexes promoted protein oxidation.

scholarly journals Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among Moringa oleifera Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses

Molecules ◽  
2020 ◽  
Vol 25 (1) ◽  
pp. 189 ◽  
Author(s):  
Yang Yang ◽  
Chong-Yin Shi ◽  
Jing Xie ◽  
Jia-He Dai ◽  
Shui-Lian He ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Moringa Oleifera ◽  
Molecular Mechanisms ◽  
Dipeptidyl Peptidase ◽  
In Vivo Evaluation ◽  
Docking Analysis ◽  
Dpp Iv ◽  
Molecular Docking Analysis

Moringa oleifera Lam. (MO) is called the “Miracle Tree” because of its extensive pharmacological activity. In addition to being an important food, it has also been used for a long time in traditional medicine in Asia for the treatment of chronic diseases such as diabetes and obesity. In this study, by constructing a library of MO phytochemical structures and using Discovery Studio software, compounds were subjected to virtual screening and molecular docking experiments related to their inhibition of dipeptidyl peptidase (DPP-IV), an important target for the treatment of type 2 diabetes. After the four-step screening process, involving screening for drug-like compounds, predicting the absorption, distribution, metabolism, excretion, and toxicity (ADME/T) of pharmacokinetic properties, LibDock heatmap matching analysis, and CDOCKER molecular docking analysis, three MO components that were candidate DPP-IV inhibitors were identified and their docking modes were analyzed. In vitro activity verification showed that all three MO components had certain DPP-IV inhibitory activities, of which O-Ethyl-4-[(α-l-rhamnosyloxy)-benzyl] carbamate (compound 1) had the highest activity (half-maximal inhibitory concentration [IC50] = 798 nM). This study provides a reference for exploring the molecular mechanisms underlying the anti-diabetic activity of MO. The obtained DPP-IV inhibitors could be used for structural optimization and in-depth in vivo evaluation.

Hypoglycemic and antihyperglycemic activity of Aegle marmelos seed extract in normal and diabetic rats

2006 ◽  
Vol 107 (3) ◽  
pp. 374-379 ◽  
Author(s):  
Achyut Narayan Kesari ◽  
Rajesh Kumar Gupta ◽  
Santosh Kumar Singh ◽  
Sandhya Diwakar ◽  
Geeta Watal
Keyword(s):  
Diabetic Rats ◽  
Seed Extract ◽  
Aegle Marmelos ◽  
Antihyperglycemic Activity

scholarly journals Preliminary Phytochemical Screening and Bioactive Compounds of Swietenia macrophylla Seed Support T1DM and T2DM

2021 ◽  
Vol 7 (1) ◽  
pp. 267-271
Author(s):  
M. Chandrabalan Kamaraj ◽  
Ramakrishnan Akshaya ◽  
Dandapani Sudhakaran Iyer
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Free Radical ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Free Radical Scavenging ◽  
Seed Extract ◽  
Phytochemical Screening ◽  
Swietenia Macrophylla ◽  
Molecular Docking Studies

The purpose of this study was to investigate the antidiabetic effect of phytocompounds from Swietenia macrophylla seed using preliminary phytochemical screening, invitro antioxidant activity and molecular docking studies. The powdered seed extract of Swietenia macrophylla was to investigate the phytochemical screening exhibited the presence of alkaloid, phenols, tannins, flavonoids, terpenoids, steroids, carbohydrates, amino acids and proteins as major active constituents. The antioxidant activity of Swietenia macrophylla seed was evaluated by DPPH free radical scavenging assay. Rutin was used as a reference compound. The Swietenia macrophylla seed exhibited 56.0471% of free radical scavenging activity as compared with rutin. The molecular docking studies performed by using molecular docking server online respectively in which the antidiabetic target namely glutamine:fructose-6-phosphate amidotransferase (GFAT) (PDB id: 2ZJ3) have a potential interaction with swietenine, swietenolide, β-sitosterol, and fucosterol. In this study, the protein glutamine:fructose-6-phosphate amidotransferase (GFAT) was used from its structure perspectives. Its primary and secondary structures were evaluated using online tools. Its role in antidiabetic was assessed by molecular docking the compounds present in the seed extract of Swietenia macrophylla assayed by GC-MS analysis. This in-silico study demonstrates the interactions of active components of Swietenia macrophylla against Type I and Type II diabetes.

scholarly journals Integrated Analysis and Finding Reveal Anti–Liver Cancer Targets and Mechanisms of Pachyman (Poria cocos Polysaccharides)

2021 ◽  
Vol 12 ◽  
Author(s):  
Li Qin ◽  
Dongning Huang ◽  
Jian Huang ◽  
Fuhui Qin ◽  
Haixin Huang
Keyword(s):  
Molecular Docking ◽  
Experimental Validation ◽  
Molecular Mechanisms ◽  
Clinical Samples ◽  
Integrated Analysis ◽  
Signaling Mechanisms ◽  
Pharmacological Targets ◽  
Anti Cancer ◽  
Bioinformatics Study

This bioinformatics study aimed to characterize and certify crucial anti-cancer targets, functional processes, and molecular mechanisms of Pachyman in treating hepatocellular carcinoma (HCC) by using pharmacology network and molecular docking analyses, by experimental validation. The crucial anti-HCC targets of Pachyman, including ALB, VEGFA, TNF, CASP3, SRC, EGF, CXCR4, STAT3, HRAS, HSP90AA1, MMP9, BCL2L1, FGF2, and PTPRC, were identified. In addition, the correlative networks of all crucial biotargets of Pachyman in treating HCC were created accordingly. Functionally, these crucial genes were correlated using angiogenesis and neoplastic metastasis of HCC. Interestingly, the molecular docking findings indicated that ALB and VEGFA in HCC might be potent pharmacological targets of Pachyman. In experimental validation, the clinical samples of HCC showed reduced ALB protein expression and increased VEGFA protein level. Following Pachyman treatments in vitro, the intracellular level of ALB protein was elevated, whereas the cellular content of VEGFA protein was downregulated. Taken together, current bioinformatics findings based on pharmacology network and molecular docking analyses elucidate the detailed molecular targets and signaling mechanisms of Pachyman in treating HCC. Interestingly, validated biotargets of ALB and VEGFA may be main potential biomarkers for detecting HCC medically.

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