Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment
Abstract Background β-catenin is an important unit of the Wnt/β-catenin signaling pathway, a conserved process involving several physiological activities, encompassing differentiation and cell proliferation, etc. The dysfunction or mutation in β-catenin causing the initiation and advancement of vari...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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SpringerOpen
2022-06-01
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| Series: | Bulletin of the National Research Centre |
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| Online Access: | https://doi.org/10.1186/s42269-022-00872-3 |
| _version_ | 1811328266943856640 |
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| author | Ayomide Oluwadarasimi Adebesin Abigail Oluwakemi Ayodele Olabode Omotoso Precious Ayorinde Akinnusi Samuel Olawale Olubode |
| author_facet | Ayomide Oluwadarasimi Adebesin Abigail Oluwakemi Ayodele Olabode Omotoso Precious Ayorinde Akinnusi Samuel Olawale Olubode |
| author_sort | Ayomide Oluwadarasimi Adebesin |
| collection | DOAJ |
| description | Abstract Background β-catenin is an important unit of the Wnt/β-catenin signaling pathway, a conserved process involving several physiological activities, encompassing differentiation and cell proliferation, etc. The dysfunction or mutation in β-catenin causing the initiation and advancement of various neoplasm types, including colorectal cancer, breast cancer, etc., has been reported. Therefore, β-catenin is a therapeutic target. Hence, designing new inhibitors targeted against β-catenin will prevent cancerous cells’ involvement and eliminate the diseases. Studies showed that Vitis vinifera, a well-known grape species, contains different phytochemical substances, including aromatic acids, flavonoids, phenolic compounds, proanthocyanins, etc. V.vinifera exerts different anticancer properties such as apoptosis, cell proliferation, cell cycle arrest, and inhibition in cancerous cells. Structural bioinformatics methods, including molecular docking, molecular mechanics generalized Born surface area (MM/GBSA), absorption, distribution, metabolism, excretion studies (ADMET), and pharmacophore modeling approach, were used to determine the potential β-catenin inhibitors from V.vinifera bioactive compounds. Result Cis-astringin, rutin, caftaric acid, trans-caftaric acid, procyanidin B3, cis-Miyabenol C, and ampelopsin H are shown to be suitable inhibitors against β-catenin due to their binding affinity and interaction with the amino acids residues at the binding sites of β-catenin compared to Food and Drug Administration (FDA) approved drugs leucovorin Calcium and Xeloda prescribed to cure colorectal cancer. Conclusions This study suggests that V. vinifera could be a good plant source for compounds that might treat cancer by inhibiting the Wnt/β-catenin signaling pathway. |
| first_indexed | 2024-04-13T15:23:18Z |
| format | Article |
| id | doaj.art-64ac807d069a4df2baa271469881f7dd |
| institution | Directory Open Access Journal |
| issn | 2522-8307 |
| language | English |
| last_indexed | 2024-04-13T15:23:18Z |
| publishDate | 2022-06-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Bulletin of the National Research Centre |
| spelling | doaj.art-64ac807d069a4df2baa271469881f7dd2022-12-22T02:41:35ZengSpringerOpenBulletin of the National Research Centre2522-83072022-06-014611910.1186/s42269-022-00872-3Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatmentAyomide Oluwadarasimi Adebesin0Abigail Oluwakemi Ayodele1Olabode Omotoso2Precious Ayorinde Akinnusi3Samuel Olawale Olubode4Department of Biochemistry, Cancer and Genomics Lab, Covenant UniversityCenter for Genomics Research and Innovation, National Biotechnology Development AgencyDepartment of Biochemistry, University of IbadanDepartment of Biochemistry, Adekunle Ajasin University Akungba-AkokoDepartment of Biochemistry, Adekunle Ajasin University Akungba-AkokoAbstract Background β-catenin is an important unit of the Wnt/β-catenin signaling pathway, a conserved process involving several physiological activities, encompassing differentiation and cell proliferation, etc. The dysfunction or mutation in β-catenin causing the initiation and advancement of various neoplasm types, including colorectal cancer, breast cancer, etc., has been reported. Therefore, β-catenin is a therapeutic target. Hence, designing new inhibitors targeted against β-catenin will prevent cancerous cells’ involvement and eliminate the diseases. Studies showed that Vitis vinifera, a well-known grape species, contains different phytochemical substances, including aromatic acids, flavonoids, phenolic compounds, proanthocyanins, etc. V.vinifera exerts different anticancer properties such as apoptosis, cell proliferation, cell cycle arrest, and inhibition in cancerous cells. Structural bioinformatics methods, including molecular docking, molecular mechanics generalized Born surface area (MM/GBSA), absorption, distribution, metabolism, excretion studies (ADMET), and pharmacophore modeling approach, were used to determine the potential β-catenin inhibitors from V.vinifera bioactive compounds. Result Cis-astringin, rutin, caftaric acid, trans-caftaric acid, procyanidin B3, cis-Miyabenol C, and ampelopsin H are shown to be suitable inhibitors against β-catenin due to their binding affinity and interaction with the amino acids residues at the binding sites of β-catenin compared to Food and Drug Administration (FDA) approved drugs leucovorin Calcium and Xeloda prescribed to cure colorectal cancer. Conclusions This study suggests that V. vinifera could be a good plant source for compounds that might treat cancer by inhibiting the Wnt/β-catenin signaling pathway.https://doi.org/10.1186/s42269-022-00872-3Wnt/β-catenin signaling pathwayVitis viniferaMolecular dockingADMETMM/GBSAPharmacophore modeling |
| spellingShingle | Ayomide Oluwadarasimi Adebesin Abigail Oluwakemi Ayodele Olabode Omotoso Precious Ayorinde Akinnusi Samuel Olawale Olubode Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment Bulletin of the National Research Centre Wnt/β-catenin signaling pathway Vitis vinifera Molecular docking ADMET MM/GBSA Pharmacophore modeling |
| title | Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment |
| title_full | Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment |
| title_fullStr | Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment |
| title_full_unstemmed | Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment |
| title_short | Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment |
| title_sort | computational evaluation of bioactive compounds from vitis vinifera as a novel β catenin inhibitor for cancer treatment |
| topic | Wnt/β-catenin signaling pathway Vitis vinifera Molecular docking ADMET MM/GBSA Pharmacophore modeling |
| url | https://doi.org/10.1186/s42269-022-00872-3 |
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