Computational Evaluation of Pharmacokinetics and Potential Protein Targets of Ginger (Zingiber officinale)

Sanni, David Morakinyo; Fatoki, Toluwase Hezekiah

doi:10.24896/jmbr.2017713

Cited by 5 publications

(3 citation statements)

References 15 publications

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“…Clustering analysis was performed using ChemMine tools (http://chemmine.ucr.edu/) developed by Backman et al (2011). ADME/Tox screenings ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) screening helps in detecting drug likeliness of compounds (Sanni and Fatoki 2017). The SMILES format of the ligands was loaded into the SwissADME server (http://www.swissadme.ch) and ADME screening was performed at default parameters (Daina et al 2017).…”

Section: Computational Design and Clustering Analysismentioning

confidence: 99%

“…In the post-genomic era, benefiting from the dramatic increase in bio-macromolecule and small molecule information, computational tools has been applied to most aspects of the drug discovery and development process, from target identification and validation to lead discovery and optimization (Sanni and Fatoki 2017). In this study, we computationally evaluate the structure and functions of xeronine as a potential therapeutic agent.…”

Section: Introductionmentioning

confidence: 99%

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Xeronine structure and function: computational comparative mastery of its mystery

Sanni

Fatoki

Kolawole

et al. 2017

In Silico Pharmacol.

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(Noni) fruit has a long history of dietary use in tropical regions of the world. Pharmacological properties that have been attributed to the fruit include anti-inflammatory, anti-cancer, and antioxidant properties. Xeronine, a small alkaloid which has been patented (US4543212) is one of the bioactive compounds of Noni fruit, which is believed to be capable of modifying the molecular structure of specific inactive proteins thereby regulating proper folding to active enzymes. Despite reports of the potential of Xeronine as therapeutic agent, its presence is controversial and its structure has not been explored. In this study, standard chemoinformatics tools and servers such as and have been employed to predict its possible structure. In addition, synthetic xeronine structures based on the known bioactive components of Noni fruit were designed. Results showed that the hypothetical structure of xeronine provided by the patent inventor is a mystery based on its <5% probable protein targets and no similarity match to the US Food and Drug Administration (FDA) approved drugs and experimental compounds by in silico evaluation. By constrast, final designed xeronine structure possess all the features that were described in the patent document, and has >40% probable protein targets related to neurodegenerative diseases such as Alzheimer's disease (AD), which possibly justifies the key function stated in the patent.

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Section: Computational Design and Clustering Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Xeronine structure and function: computational comparative mastery of its mystery

Sanni

Fatoki

Kolawole

et al. 2017

In Silico Pharmacol.

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show abstract

“…The systems biology techniques can be beneficial for pharmacological sciences. And, the reports showed pharmacological and toxicological effects of compounds assessed for an ailment [8,9]. For instance, systems pharmacology research revealed the inhibitory effects of three compounds from the ginger family in stroke risks [10].…”

Section: Introductionmentioning

confidence: 99%

An investigation of 6-Shogaol effects on MCF7 cell lines through a systems biology approach

Amjad

Sokouti

Asnaashari

2022

Egypt J Med Hum Genet

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Introduction In the literature, to investigate hormonal mechanisms of cell growth of patients with breast cancer (BC), as the second most common cause of death in the world, the researchers frequently used MCF-7 cell lines. And, identifying the functional mechanisms of therapeutics agents as new cancer inhibitors is still unclear. Methods We used the NCBI-GEO dataset (GSE36973) to study the effects of 6-Shogaol on MCF-7 cell lines commonly used for more than 45 years in several studies. The pre-processing and post-processing stages were carried out for the target samples to identify the most significant differentially expressed genes between two MCF-7 with and without treated by 6-Shogaol. Furthermore, various analyses, including biological process and molecular function from the DAVID website, the protein–protein interaction (PPI) network, gene-miRNA, gene-transcription factor, gene-drugs, and gene-diseases networks, statistically significant assoications with clinical features and survival rates were conducted. Results The initial outcomes revealed thirty significant DEGs. Among which the approach resulted in eleven upregulated and nineteen downregulated genes. Over-expression of TRADD and CREB3L1 and low-expression of KIF4A and PALMD were substantial in the TNF signaling pathway. Moreover, hsa-mir-16-5p and hsa-mir-124-3p were inhibitors of breast cancer growth. Conclusion The fact that some of genes are associated with survival rates as well as various clinical features including disease stages, it can be deduced that the 6-Shogaol treatment on MCF7 cell lines at the genome level shows inhibition functionalities of the herbal medicine in breast cancer at early stages and pave the way in developing new therapeutic agents.

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Effect of ginger extracts on colorectal cancer HCT-116 cell line in the expression of MMP-2 and KRAS

2020

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Computational Evaluation of Pharmacokinetics and Potential Protein Targets of Ginger (Zingiber officinale)

Abstract: Ginger

Cited by 5 publications

References 15 publications

Xeronine structure and function: computational comparative mastery of its mystery

Xeronine structure and function: computational comparative mastery of its mystery

An investigation of 6-Shogaol effects on MCF7 cell lines through a systems biology approach

Effect of ginger extracts on colorectal cancer HCT-116 cell line in the expression of MMP-2 and KRAS

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