In silico approach to target PI3K/Akt/mTOR axis by selected Olea europaea phenols in PIK3CA mutant colorectal cancer

Sain, Arindam; Kandasamy, Thirukumaran; Naskar, Debdut

doi:10.1080/07391102.2021.1953603

Cited by 9 publications

(7 citation statements)

References 46 publications

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“…32 In addition, the results were consistent with previous research that indicated that the phenolic compounds (pinoresinol, apigenin, luteolin, o. aglycone, and oleuropein) derived from Olea europaea showed binding affinities towards PI3K, Akt, and mTOR. 22 Even though TQ showed a slightly higher free binding energy than the positive controls selected in this study, it showed a multi-targeted tyrosine kinase inhibitory effect by inhibiting the enzymatic activities of several tyrosine kinases with low side effects compared to the currently available TKIs. Interestingly, these results indicate promising potential effects of TQ acting as a multi-targeted TKI for several tyrosine kinases involved in the pathogenesis of leukaemia.…”

Section: Resultsmentioning

confidence: 67%

“…Molecular docking is commonly used in silico method for ligand-protein interaction which is used to find new inhibitors of tyrosine kinases involved in several signalling pathways and to reveal the possible mechanisms of action of both previously identified compounds and new drugs for cancer therapies. 22,23 TKIs represent innovative therapy for various types of cancers. Therefore, identifying TKIs from natural sources is a promising approach for the identification of new TKIs.…”

Section: Introductionmentioning

confidence: 99%

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In silico Evaluation of the Antileukemia Activities of Thymoquinone by Targeting FLT3-ITD and BCR-ABL Signaling in Myeloid leukemia

2024

TJNPR

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Section: Resultsmentioning

confidence: 67%

Section: Introductionmentioning

confidence: 99%

In silico Evaluation of the Antileukemia Activities of Thymoquinone by Targeting FLT3-ITD and BCR-ABL Signaling in Myeloid leukemia

2024

TJNPR

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“…Growing evidence proved that Wogonin ( Ming et al, 2020 ), Pinoresinol ( Sain et al, 2021 ) , Secoisolariciresionol ( Ozgocmen et al, 2021 ) , and Vanillic acid ( Gong et al, 2019b ) have a high potential to tackle gastrointestinal cancer through regulating cell cycle arrest, cellular senescence, autophagy, as well as inhibiting angiogenesis via multiple mechanisms.…”

Section: Antitumor Effects and Corresponding Mechanismsmentioning

confidence: 99%

Current Advances in Coptidis Rhizoma for Gastrointestinal and Other Cancers

Chen

Liang

et al. 2022

Front. Pharmacol.

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Cancer is a serious disease with an increasing number of reported cases and high mortality worldwide. Gastrointestinal cancer defines a group of cancers in the digestive system, e.g., liver cancer, colorectal cancer, and gastric cancer. Coptidis Rhizoma (C. Rhizoma; Huanglian, in Chinese) is a classical Chinese medicinal botanical drug for the treatment of gastrointestinal disorders and has been shown to have a wide variety of pharmacological activity, including antifungal, antivirus, anticancer, antidiabetic, hypoglycemic, and cardioprotective effects. Recent studies on C. Rhizoma present significant progress on its anticancer effects and the corresponding mechanisms as well as its clinical applications. Herein, keywords related to C. Rhizoma, cancer, gastrointestinal cancer, and omics were searched in PubMed and the Web of Science databases, and more than three hundred recent publications were reviewed and discussed. C. Rhizoma extract along with its main components, berberine, palmatine, coptisine, magnoflorine, jatrorrhizine, epiberberine, oxyepiberberine, oxyberberine, dihydroberberine, columbamine, limonin, and derivatives, are reviewed. We describe novel and classic anticancer mechanisms from various perspectives of pharmacology, pharmaceutical chemistry, and pharmaceutics. Researchers have transformed the chemical structures and drug delivery systems of these components to obtain better efficacy and bioavailability of C. Rhizoma. Furthermore, C. Rhizoma in combination with other drugs and their clinical application are also summarized. Taken together, C. Rhizoma has broad prospects as a potential adjuvant candidate against cancers, making it reasonable to conduct additional preclinical studies and clinical trials in gastrointestinal cancer in the future.

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“…The 3D crystal structure was cleared of any water molecule, ligand group, or any other kind of heteroatom present. Polar hydrogen and gasteiger charges were added to stabilize the protein crystal structure and make it ready for molecular docking (18).…”

Section: Protein Target Preparationmentioning

confidence: 99%

Olive phenolic compounds, potent tankyrase 1 inhibitor exhibit anti colon cancer effects by blocking Wnt/β-catenin pathway

Sain,

Barman,

Khamrai

et al. 2024

Preprint

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Colon cancer (CC) needs special attention to develop novel targets and therapeutic approaches, as the total number of morbidity and mortality is growing rapidly. Although Olive has been long reported for its anti-CC activities but the mode is not completely understood yet. Here, we targeted tankysare 1 (TNKS), an important mediator of the Wnt/β-catenin pathway, crucial in colon carcinogenesis. Bioinformatics analysis revealed that the mutation and copy number alterations of TNKS is found to be 12% whereas the proteins expression of TNKS is moderate to high in tumor groups vs normal in CC datasets. On the more, TNKS and its positively associated genes are found to be concomitant with several carcinogenesis related biological processes and signaling pathways. Further, three olive phytochemicals (apigenin, luteolin, and quercetin), which were shortlisted by employing filters like drug likeness and toxicity screening, molecular docking and finally molecular dynamics simulations, can target tankyrase 1. These ployphenols demonstrated cytotoxic effect in CC (HT-29) cells either alone or in combination. Further, these compounds successfully reduced β-catenin level and its target genes (CCND1, CDK4, and MYC). Overall, inhibition of the Wnt/β-catenin pathway by targeting tankyrase 1 was revealed as one of the anti-CC mechanisms of olive polyphenols.

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In silico approach to target PI3K/Akt/mTOR axis by selected Olea europaea phenols in PIK3CA mutant colorectal cancer

Cited by 9 publications

References 46 publications

In silico Evaluation of the Antileukemia Activities of Thymoquinone by Targeting FLT3-ITD and BCR-ABL Signaling in Myeloid leukemia

In silico Evaluation of the Antileukemia Activities of Thymoquinone by Targeting FLT3-ITD and BCR-ABL Signaling in Myeloid leukemia

Current Advances in Coptidis Rhizoma for Gastrointestinal and Other Cancers

Olive phenolic compounds, potent tankyrase 1 inhibitor exhibit anti colon cancer effects by blocking Wnt/β-catenin pathway

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