Xylopins A–F, six rare guaiane dimers with three different connecting modes from <i>Xylopia vielana</i>

Xie, Yunying; Yan, Rong; Zhong, Xianglong; Huang, Piao; Muhammad, Ishaq; Ke, Xisong; Yan, Shaomin; Guo, Yuan; Jin, Hui‐Zi; Zhang, Weidong

doi:10.1039/c9ra00347a

Cited by 5 publications

(3 citation statements)

References 24 publications

(18 reference statements)

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“…In silico prediction will make the way more comfortable by offering useful predictions for making an informed decision before going into the In vitro experiments. The inhibitory effect of Xylopia vielana on cancer cell lines has been previously reported [13,15,16].…”

Section: Discussionmentioning

confidence: 96%

“…Recently, it has been described for its extraordinary broad range of pharmacological spectrum encompassing rheumatism, analgesia, bactericidal, fungicidal, antioxidant antitumor and anti-inflammatory properties. Xylopia vielana is the only species identified in China [12][13][14][15][16]. Natural products have been shown to influence BRAF kinases; however, it is unclear whether or not they communicate with the gene product or even the transposable elements that regulate the gene.…”

Section: Introductionmentioning

confidence: 99%

“…New dimers were discovered in our recent study on the Xylopia vielana to aid in the quest for powerful anticancer medicines [13,15]. The in vitro anticancer potential of these guaiane dimers has been reported, which shows that some of these guaiane dimers, especially vieloplain F have displayed potent anticancer activity with IC50 values of 9.5 µM.…”

Section: Introductionmentioning

confidence: 99%

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A Comprehensive In Silico Exploration of Pharmacological Properties, Bioactivities, Molecular Docking, and Anticancer Potential of Vieloplain F from Xylopia vielana Targeting B-Raf Kinase

et al. 2022

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Compounds derived from plants have several anticancer properties. In the current study, one guaiane-type sesquiterpene dimer, vieloplain F, isolated from Xylopia vielana species, was tested against B-Raf kinase protein (PDB: 3OG7), a potent target for melanoma. A comprehensive in silico analysis was conducted in this research to understand the pharmacological properties of a compound encompassing absorption, distribution, metabolism, excretion, and toxicity (ADMET), bioactivity score predictions, and molecular docking. During ADMET estimations, the FDA-approved medicine vemurafenib was hepatotoxic, cytochrome-inhibiting, and non-cardiotoxic compared to the vieloplain F. The bioactivity scores of vieloplain F were active for nuclear receptor ligand and enzyme inhibitor. During molecular docking experiments, the compound vieloplain F has displayed a higher binding potential with −11.8 kcal/mol energy than control vemurafenib −10.2 kcal/mol. It was shown that intermolecular interaction with the B-Raf complex and the enzyme’s active gorge through hydrogen bonding and hydrophobic contacts was very accurate for the compound vieloplain F, which was then examined for MD simulations. In addition, simulations using MM-GBSA showed that vieloplain F had the greatest propensity to bind to active site residues. The vieloplain F has predominantly represented a more robust profile compared to control vemurafenib, and these results opened the road for vieloplain F for its utilization as a plausible anti-melanoma agent and anticancer drug in the next era.

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Section: Discussionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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