Discovery of Novel Potential Human Targets of Resveratrol by Inverse Molecular Docking

Kores, Katarina; Lešnik, Samo; Bren, Urban; Janežič, Dušanka; Konc, Janez

doi:10.1021/acs.jcim.8b00981

Cited by 40 publications

(29 citation statements)

References 82 publications

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“…The structure and the distance between the hydroxyl groups of resveratrol were identified. Molecular computing was also used to calculate the energy of different conformations of resveratrol …”

Section: Common Reactions and Structure–activity Relationship (Sar)mentioning

confidence: 99%

Resveratrol: a review of plant sources, synthesis, stability, modification and food application

2019

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Resveratrol, a stilbene molecule belonging to the polyphenol family, is usually extracted from a great many natural plants. The technologies of preparation and extraction methods are developing rapidly. As resveratrol has many beneficial properties, it has been widely utilized in food and medicine industry. In terms of its structure, it is susceptible to degradation and can undergo chemical changes during food processing. Different studies have therefore given more attention to various aspects of resveratrol, including anti-aging, anti-oxidant, and anti-cancer activity. This review classifies the study of resveratrol, considers plant sources, synthesis, stability, common reactions, and food applications, and provides references to boost its food and medical utilization. SYNTHESISSince the discovery of natural resveratrol by researchers, chemist have made many attempts at the chemical synthesis / biosynthesis of resveratrol (Fig. 2). 15

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Section: Common Reactions and Structure–activity Relationship (Sar)mentioning

confidence: 99%

Resveratrol: a review of plant sources, synthesis, stability, modification and food application

2019

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“…Besides their positive effects on the lipid spectrum and glycemia, reduction of ROS and improvement of endothelial dysfunction ( Figure 1 ) have been demonstrated in both in vitro and in vivo experiments [ 59 , 60 ]. Recently, a new inverse molecular docking approach was used to identify potential human protein targets of curcumin and resveratrol, which could provide further insights into molecular mechanisms of antioxidant and anti-inflammatory actions of polyphenolic compounds [ 61 , 62 ].…”

Section: Effects Of Natural Polyphenolic Substances On Ros/no Disbmentioning

confidence: 99%

Therapeutic Potential of Polyphenols-Loaded Polymeric Nanoparticles in Cardiovascular System

2020

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Numerous studies document an increased production of reactive oxygen species (ROS) with a subsequent decrease in nitric oxide (NO) bioavailability in different cardiovascular diseases, including hypertension, atherosclerosis, and heart failure. Many natural polyphenols have been demonstrated to decrease ROS generation and/or to induce the endogenous antioxidant enzymatic defense system. Moreover, different polyphenolic compounds have the ability to increase the activity/expression of endothelial nitric oxide synthase (eNOS) with a subsequent enhancement of NO generation. However, as a result of low absorption and bioavailability of natural polyphenols, the beneficial effects of these substances are very limited. Recent progress in delivering polyphenols to the targeted tissues revealed new possibilities for the use of polymeric nanoparticles in increasing the efficiency and reducing the degradability of natural polyphenols. This review focuses on the effects of different natural polyphenolic substances, especially resveratrol, quercetin, curcumin, and cherry extracts, and their ability to bind to polymeric nanoparticles, and summarizes the effects of polyphenol-loaded nanoparticles, mainly in the cardiovascular system.

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“…Classical biological methods to find the antitumor targets of natural products usually consume manpower and material resources. New approaches such as inverse docking are developed to efficiently fish the potential targets of natural products like resveratrol (Kores et al, 2019), cassiar in alkaloids (Negi et al, 2018) and curcumin (Furlan, Konc & Bren, 2018). To identify the potential targets of TPL, we developed an inverse docking protocol (Bren, Fuchs & Oostenbrink, 2014) by using a GOLD program (Genetic Optimization for Ligand Docking, version 3.5) (Jones et al, 1997) in combination with Discovery Studio (DS, BIOVIA TM , Rueil-Malmaison, France, version 4.0).…”

Section: Inverse Dockingmentioning

confidence: 99%

Discovery of potential targets of Triptolide through inverse docking in ovarian cancer cells

Wu¹,

Bao²,

Pan³

et al. 2020

PeerJ

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Triptolide (TPL) is proposed as an effective anticancer agent known for its anti-proliferation of a variety of cancer cells including ovarian cancer cells. Although some studies have been conducted, the mechanism by which TPL acts on ovarian cancer remains to be clearly described. Herein, systematic work based on bioinformatics was carried out to discover the potential targets of TPL in SKOV-3 cells. TPL induces the early apoptosis of SKOV-3 cells in a dose- and time-dependent manner with an IC50 = 40 ± 0.89 nM when cells are incubated for 48 h. Moreover, 20 nM TPL significantly promotes early apoptosis at a rate of 40.73%. Using a self-designed inverse molecular docking protocol, we fish the top 19 probable targets of TPL from the target library, which was built on 2,250 proteins extracted from the Protein Data Bank. The 2D-DIGE assay reveals that the expression of eight genes is affected by TPL. The results of western blotting and qRT-PCR assay suggest that 40 nM of TPL up-regulates the level of Annexin A5 (6.34 ± 0.07 fold) and ATP syn thase (4.08 ± 0.08 fold) and down-regulates the level of β-Tubulin (0.11 ± 0.12 fold) and HSP90 (0.21 ± 0.09 fold). More details of TPL affecting on Annexin A5 signaling pathway will be discovered in the future. Our results define some potential targets of TPL, with the hope that this agent could be used as therapy for the preclinical treatment of ovarian cancer.

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Discovery of Novel Potential Human Targets of Resveratrol by Inverse Molecular Docking

Cited by 40 publications

References 82 publications

Resveratrol: a review of plant sources, synthesis, stability, modification and food application

Resveratrol: a review of plant sources, synthesis, stability, modification and food application

Therapeutic Potential of Polyphenols-Loaded Polymeric Nanoparticles in Cardiovascular System

Discovery of potential targets of Triptolide through inverse docking in ovarian cancer cells

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