Phytochemical bioaccessibility and in vitro anti‐diabetic effects of Chinese sumac ( Rhus chinensis Mill.) fruits after a simulated digestion: insights into the mechanisms with molecular docking analysis

2021 ◽  
Author(s):  
Yishan Fu ◽  
Xiaojing Liu ◽  
Qian Ma ◽  
Junjie Yi ◽  
Shengbao Cai
Keyword(s):  
Molecular Docking ◽  
Docking Analysis ◽  
Simulated Digestion ◽  
Rhus Chinensis ◽  
Molecular Docking Analysis

scholarly journals In vitro and molecular docking analysis of chalconeimine derivatives with α-glucosidase

2020 ◽  
Vol 16 (11) ◽  
pp. 949-957
Author(s):  
R Asaithambi ◽  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Docking Analysis ◽  
Molecular Docking Analysis

It is known that α-glucosidase is linked with the antioxidant activity. Therefore, it is of interest to document the in- vitro and molecular docking analysis of chalconeimine derivatives with α-glucosidase (PDB ID: 2ZEO) for further consideration.

scholarly journals Molecular Structure-Affinity Relationship of Bufadienolides and Human Serum Albumin In Vitro and Molecular Docking Analysis

PLoS ONE ◽  
2015 ◽  
Vol 10 (5) ◽  
pp. e0126669 ◽  
Author(s):  
Jing Zhou ◽  
Guodi Lu ◽  
Honglan Wang ◽  
Junfeng Zhang ◽  
Jinao Duan ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Molecular Docking ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Docking Analysis ◽  
Relationship Of ◽  
Molecular Docking Analysis

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.

Development of diarylpentadienone analogues as alpha-glucosidase inhibitor: Synthesis, in vitro biological and in vivo toxicity evaluations, and molecular docking analysis

2020 ◽  
Vol 104 ◽  
pp. 104277
Author(s):  
Maryam Aisyah Abdullah ◽  
Yu-Ri Lee ◽  
Siti Nurulhuda Mastuki ◽  
Sze Wei Leong ◽  
Wan Norhamidah Wan Ibrahim ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Analysis ◽  
In Vivo Toxicity ◽  
Glucosidase Inhibitor ◽  
Alpha Glucosidase ◽  
Molecular Docking Analysis
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