Prediction and evaluation of the lipase inhibitory activities of tea polyphenols with 3D-QSAR models

Li, Yi-Fang; Chang, Yiqun; Deng, Jie; Li, Weixi; Jian, Jie; Gao, Jia-Suo; Wan, Xin; Gao, Hao; Kojima, Hiroshi; Sun, Ping‐Hua; He, Rong‐Rong

doi:10.1038/srep34387

Cited by 20 publications

(16 citation statements)

References 38 publications

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“…Synthetic compounds with diverse structures have been prepared and screened for pancreatic lipase inhibitory activity [ 19 , 20 , 21 , 22 ]. Along with the conventional approaches, in silico models such as 3D QSAR, 2D pharmacophore, molecular docking, and molecular dynamics simulations are utilized to identify potential bioactive compounds for obesity treatment [ 23 , 24 , 25 , 26 ]. Flavonoids with subclasses of flavone, flavonone, and chalcone were identified as potential candidates.…”

Section: Introductionmentioning

confidence: 99%

Exploring Aurone Derivatives as Potential Human Pancreatic Lipase Inhibitors through Molecular Docking and Molecular Dynamics Simulations

et al. 2020

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Inhibition of human pancreatic lipase, a crucial enzyme in dietary fat digestion and absorption, is a potent therapeutic approach for obesity treatment. In this study, human pancreatic lipase inhibitory activity of aurone derivatives was explored by molecular modeling approaches. The target protein was human pancreatic lipase (PDB ID: 1LPB). The 3D structures of 82 published bioactive aurone derivatives were docked successfully into the protein catalytic active site, using AutoDock Vina 1.5.7.rc1. Of them, 62 compounds interacted with the key residues of catalytic trial Ser152-Asp176-His263. The top hit compound (A14), with a docking score of −10.6 kcal⋅mol−1, was subsequently submitted to molecular dynamics simulations, using GROMACS 2018.01. Molecular dynamics simulation results showed that A14 formed a stable complex with 1LPB protein via hydrogen bonds with important residues in regulating enzyme activity (Ser152 and Phe77). Compound A14 showed high potency for further studies, such as the synthesis, in vitro and in vivo tests for pancreatic lipase inhibitory activity.

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Section: Introductionmentioning

confidence: 99%

Exploring Aurone Derivatives as Potential Human Pancreatic Lipase Inhibitors through Molecular Docking and Molecular Dynamics Simulations

et al. 2020

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“…H-bond acceptor and donor substituent as well as hydrophobic fields were also investigated 34 , 35 . Before docking, hydrogen atoms of the receptor were added first, and the Kollman-All force field was applied in the prepared structures 36 – 38 . The definition of active site definition was performed based on the original ligand in the crystal.…”

Section: Methodsmentioning

confidence: 99%

New molecular insights into the tyrosyl-tRNA synthase inhibitors: CoMFA, CoMSIA analyses and molecular docking studies

Fan

Peng

et al. 2017

Sci Rep

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Drug resistance caused by excessive and indiscriminate antibiotic usage has become a serious public health problem. The need of finding new antibacterial drugs is more urgent than ever before. Tyrosyl-tRNA synthase was proved to be a potent target in combating drug-resistant bacteria. In silico methodologies including molecular docking and 3D-QSAR were employed to investigate a series of newly reported tyrosyl-tRNA synthase inhibitors of furanone derivatives. Both internal and external cross-validation were conducted to obtain high predictive and satisfactory CoMFA model (q 2 = 0.611, r 2 pred = 0.933, r 2 m = 0.954) and CoMSIA model (q 2 = 0.546, r 2 pred = 0.959, r 2 m = 0.923). Docking results, which correspond with CoMFA/CoMSIA contour maps, gave the information for interactive mode exploration. Ten new molecules designed on the basis of QSAR and docking models have been predicted more potent than the most active compound 3-(4-hydroxyphenyl)-4-(2-morpholinoethoxy)furan-2(5H)-one (15) in the literatures. The results expand our understanding of furanones as inhibitors of tyrosyl-tRNA synthase and could be helpful in rationally designing of new analogs with more potent inhibitory activities.

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“…Meanwhile, TPS (100, 300, and 500 mg/kg BW) from Liupao tea (dark tea) dose-dependently increased antioxidant enzyme activities, ameliorated lipid oxidation, and improved the lipid profile in rats [130]. Besides, tea polyphenols (100 mg/kg BW) reduced lipid absorption by inhibiting lipase in the intestinal mucosa and contents, thus helped to prevent hyperlipidemia in rats treated with olive oil [131].…”

Section: Cardiovascular-protective Effect In Vivomentioning

confidence: 99%

Health Functions and Related Molecular Mechanisms of Tea Components: An Update Review

Tang

Meng

Gan

et al. 2019

IJMS

271

150

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Tea is widely consumed all over the world. Generally, tea is divided into six categories: White, green, yellow, oolong, black, and dark teas, based on the fermentation degree. Tea contains abundant phytochemicals, such as polyphenols, pigments, polysaccharides, alkaloids, free amino acids, and saponins. However, the bioavailability of tea phytochemicals is relatively low. Thus, some novel technologies like nanotechnology have been developed to improve the bioavailability of tea bioactive components and consequently enhance the bioactivity. So far, many studies have demonstrated that tea shows various health functions, such as antioxidant, anti-inflammatory, immuno-regulatory, anticancer, cardiovascular-protective, anti-diabetic, anti-obesity, and hepato-protective effects. Moreover, it is also considered that drinking tea is safe to humans, since reports about the severe adverse effects of tea consumption are rare. In order to provide a better understanding of tea and its health potential, this review summarizes and discusses recent literature on the bioactive components, bioavailability, health functions, and safety issues of tea, with special attention paid to the related molecular mechanisms of tea health functions.

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Prediction and evaluation of the lipase inhibitory activities of tea polyphenols with 3D-QSAR models

Cited by 20 publications

References 38 publications

Exploring Aurone Derivatives as Potential Human Pancreatic Lipase Inhibitors through Molecular Docking and Molecular Dynamics Simulations

Exploring Aurone Derivatives as Potential Human Pancreatic Lipase Inhibitors through Molecular Docking and Molecular Dynamics Simulations

New molecular insights into the tyrosyl-tRNA synthase inhibitors: CoMFA, CoMSIA analyses and molecular docking studies

Health Functions and Related Molecular Mechanisms of Tea Components: An Update Review

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