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Anti-Breast Cancer and Pharmacokinetic Prediction of Isorhamnetin, Glucocapparine Capparisine A And B From Capparis Spinosa
Corresponding Author(s) : Mohammed A.H.M Hasan
Proceedings Universitas Muhammadiyah Yogyakarta Undergraduate Conference,
Vol. 3 No. 2 (2023): Crafting Innovation for Global Benefit
Abstract
The discovery of new natural anticancer agents is considered a remarkable solution to prevent drug resistance and metastasis in breast cancer patients. The Capparis spinosa plant is widely known for its antioxidant and other therapeutic effects. This study aims to evaluate anti-breast cancer activity targeting Akt1 and HIF1A proteins of several phytochemicals in Capparis spinosa through in silico methods and their pharmacokinetic prediction. This research is an in-silico study involving Bioinformatics (PASS Analysis with STITCH & STRING), Molecular Docking, and pkCSM Analysis. According to bioinformatics methods, AKT1 and HIF1A were obtained as potential protein targets. In molecular docking to AKT1 protein, the docking score obtained for Isorhamnetin, Glucocapparine, Capparisine A, Capparisine B, and Ipatasertib as control were -6.2 kcal/mol, -5.3 kcal/mol, -4.9 kcal/mol, -4.9 kcal/mol, and -6.2 kcal/mol respectively. Meanwhile, the docking score for HIF1A protein for Isorhamnetin, Glucocapparine, Capparisine A, Capparisine B, and 2-methoxy estradiol as control was -5.2 kcal/mol, -4.7 kcal/mol, -4.4 kcal/mol, -4.3 kcal/mol, and -4.7 kcal/mol. The scores for each compound were like the controls in both proteins, indicating that the analyzed phytochemicals of Capparis spinosa have potential anti-breast cancer properties. Pharmacokinetic prediction for absorption, distribution, metabolism, excretion, and toxicity (ADMET) is also provided to help further studies and development for the compounds as anticancer drugs. This study provided data from in silico methods regarding anti-breast cancer supported with pharmacokinetic activities for Isorhamnetin, Glucocapparine Capparisine A, and Capparisine B, which will be helpful as a reference for other advanced research in the future.
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- Abdullah, S. S., Putra, P. P., Antasionasti, I., Rundengan, G., Suoth, E. J., Abdullah, R. P. I., & Abdullah, F. (2022). Analisis sifat fisikokimia, farmakokinetik dan toksikologi pada pericarpium pala (Myristica fragransa) secara artificial intelligence. Chemistry Progress, 14(2), 81-92.
- Acikgoz, E., Güler, G., Camlar, M., Oktem, G., & Aktug, H. (2019). Glycogen synthase kinase-3 inhibition in glioblastoma multiforme cells induces apoptosis, cell cycle arrest and changing biomolecular structure. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 209, 150-164.
- Ahmad, R., Ahmad, N., Naqvi, A. A., Shehzad, A., & Al-Ghamdi, M. S. (2017). Role of traditional Islamic and Arabic plants in cancer therapy. Journal of traditional and complementary medicine, 7(2), 195-204.
- AL-Azawi, A. H., Ghaima, K. K., & Salih, H. H. (2018). Phytochemical, antibacterial and antioxidant activities of Capparis spinosa L. Cultivated in Iraq. Bioscience Research, 15(3), 2611-2618.
- Alshahrani, M. Y., Alshahrani, K. M., Tasleem, M., Akeel, A., Almeleebia, T. M., Ahmad, I., ... & Saeed, M. (2021). Computational screening of natural compounds for identification of potential anticancer agents targeting MCM7 protein. Molecules, 26(19), 5878.
- American Cancer Society. (2022). Breast Cancer Facts & Figures. Retrieved May 29, 2023, from cancer.org: https://www.cancer.org/research/cancer-facts-statistics/breast-cancer-facts-figures.html
- Basar, M. A., Hosen, M. F., Paul, B. K., Hasan, M. R., Shamim, S. M., & Bhuyian, T. (2023). Identification of drug and protein-protein interaction network among stress and depression: A bioinformatics approach. Informatics in Medicine Unlocked, 101174.
- Briones, Y. L., Young, A. T., Dayrit, F. M., De Jesus, A. J., & Rojas, N. R. L. (2021). Visualizing Phytochemical-Protein Interaction Networks: Momordica charantia and cancer. Frontiers in Bioinformatics, 1, 768886.
- Chang, Y., Hawkins, B. A., Du, J. J., Groundwater, P. W., Hibbs, D. E., & Lai, F. (2023). A Guide to In Silico Drug Design. Pharmaceutics, 15(1), 49.
- Coleman, N., Moyers, J. T., Harbery, A., Vivanco, I., & Yap, T. A. (2021). Clinical Development of AKT Inhibitors and Associated Predictive Biomarkers to Guide Patient Treatment in Cancer Medicine. Pharmacogenomics and personalized medicine, p. 14, 1517–1535. https://doi.org/10.2147/PGPM.S305068
- Fadlan, A., Warsito, T., & Sarmoko, S. (2022). Studi In Silico Potensi Antikanker Senyawa Kaempferida. ALCHEMY: Journal of Chemistry, 10(1), 14-21.
- Firdausy, A. F., Mutiah, R., & Rahmawati, E. K. (2020). Predicting pharmacokinetic profiles of sunflower's (Helianthus L.) active compounds using in silico approach. Journal of Islamic Medicine, 4(1), 1-7.
- Hameed, A. T., Zaidan, D. H., & Dawd, S. M. (2021). The Phytochemical Constituent Of Capparis Spinosa L. And Phenolic Activity On Pathogenic Bacteria And Blood Parameters.
- Hameed, A. T., Zaidan, D. H., & Dawd, S. M. (2021). The Phytochemical Constituent Of Capparis Spinosa L. And Phenolic Activity On Pathogenic Bacteria And Blood Parameters.
- Hameed, A. T., Zaidan, D. H., & Dawd, S. M. (2021). The Phytochemical Constituent Of Capparis Spinosa L. And Phenolic Activity On Pathogenic Bacteria And Blood Parameters.
- He, Y., Sun, M. M., Zhang, G. G., Yang, J., Chen, K. S., Xu, W. W., & Li, B. (2021). Targeting PI3K/Akt signal transduction for cancer therapy. Signal transduction and targeted therapy, 6(1), 425.
- Hinz, N., & Jucker, M. (2019). Distinct functions of AKT isoforms in breast cancer: a comprehensive review. Cell Communication and Signaling, 17, 1-29.
- Hoxhaj, G., & Manning, B. D. (2020). The PI3K–AKT network at the interface of oncogenic signalling and cancer metabolism. Nature Reviews Cancer, 20(2), 74–88.
- Huang, H., Zhang, G., Zhou, Y., Lin, C., Chen, S., Lin, Y., ... & Huang, Z. (2018). Reverse screening methods to search for the protein targets of chemopreventive compounds. Frontiers in chemistry, 138.
- Huang, M., Lu, J. J., & Ding, J. (2021). Natural products in cancer therapy: Past, present, and future. Natural products and bioprospecting, 11, 5-13.
- Infantino, V., Santarsiero, A., Convertini, P., Todisco, S., & Iacobazzi, V. (2021). Cancer cell metabolism in hypoxia: Role of HIF-1 as key regulator and therapeutic target. International journal of molecular sciences, 22(11), 5703.
References
Abdullah, S. S., Putra, P. P., Antasionasti, I., Rundengan, G., Suoth, E. J., Abdullah, R. P. I., & Abdullah, F. (2022). Analisis sifat fisikokimia, farmakokinetik dan toksikologi pada pericarpium pala (Myristica fragransa) secara artificial intelligence. Chemistry Progress, 14(2), 81-92.
Acikgoz, E., Güler, G., Camlar, M., Oktem, G., & Aktug, H. (2019). Glycogen synthase kinase-3 inhibition in glioblastoma multiforme cells induces apoptosis, cell cycle arrest and changing biomolecular structure. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 209, 150-164.
Ahmad, R., Ahmad, N., Naqvi, A. A., Shehzad, A., & Al-Ghamdi, M. S. (2017). Role of traditional Islamic and Arabic plants in cancer therapy. Journal of traditional and complementary medicine, 7(2), 195-204.
AL-Azawi, A. H., Ghaima, K. K., & Salih, H. H. (2018). Phytochemical, antibacterial and antioxidant activities of Capparis spinosa L. Cultivated in Iraq. Bioscience Research, 15(3), 2611-2618.
Alshahrani, M. Y., Alshahrani, K. M., Tasleem, M., Akeel, A., Almeleebia, T. M., Ahmad, I., ... & Saeed, M. (2021). Computational screening of natural compounds for identification of potential anticancer agents targeting MCM7 protein. Molecules, 26(19), 5878.
American Cancer Society. (2022). Breast Cancer Facts & Figures. Retrieved May 29, 2023, from cancer.org: https://www.cancer.org/research/cancer-facts-statistics/breast-cancer-facts-figures.html
Basar, M. A., Hosen, M. F., Paul, B. K., Hasan, M. R., Shamim, S. M., & Bhuyian, T. (2023). Identification of drug and protein-protein interaction network among stress and depression: A bioinformatics approach. Informatics in Medicine Unlocked, 101174.
Briones, Y. L., Young, A. T., Dayrit, F. M., De Jesus, A. J., & Rojas, N. R. L. (2021). Visualizing Phytochemical-Protein Interaction Networks: Momordica charantia and cancer. Frontiers in Bioinformatics, 1, 768886.
Chang, Y., Hawkins, B. A., Du, J. J., Groundwater, P. W., Hibbs, D. E., & Lai, F. (2023). A Guide to In Silico Drug Design. Pharmaceutics, 15(1), 49.
Coleman, N., Moyers, J. T., Harbery, A., Vivanco, I., & Yap, T. A. (2021). Clinical Development of AKT Inhibitors and Associated Predictive Biomarkers to Guide Patient Treatment in Cancer Medicine. Pharmacogenomics and personalized medicine, p. 14, 1517–1535. https://doi.org/10.2147/PGPM.S305068
Fadlan, A., Warsito, T., & Sarmoko, S. (2022). Studi In Silico Potensi Antikanker Senyawa Kaempferida. ALCHEMY: Journal of Chemistry, 10(1), 14-21.
Firdausy, A. F., Mutiah, R., & Rahmawati, E. K. (2020). Predicting pharmacokinetic profiles of sunflower's (Helianthus L.) active compounds using in silico approach. Journal of Islamic Medicine, 4(1), 1-7.
Hameed, A. T., Zaidan, D. H., & Dawd, S. M. (2021). The Phytochemical Constituent Of Capparis Spinosa L. And Phenolic Activity On Pathogenic Bacteria And Blood Parameters.
Hameed, A. T., Zaidan, D. H., & Dawd, S. M. (2021). The Phytochemical Constituent Of Capparis Spinosa L. And Phenolic Activity On Pathogenic Bacteria And Blood Parameters.
Hameed, A. T., Zaidan, D. H., & Dawd, S. M. (2021). The Phytochemical Constituent Of Capparis Spinosa L. And Phenolic Activity On Pathogenic Bacteria And Blood Parameters.
He, Y., Sun, M. M., Zhang, G. G., Yang, J., Chen, K. S., Xu, W. W., & Li, B. (2021). Targeting PI3K/Akt signal transduction for cancer therapy. Signal transduction and targeted therapy, 6(1), 425.
Hinz, N., & Jucker, M. (2019). Distinct functions of AKT isoforms in breast cancer: a comprehensive review. Cell Communication and Signaling, 17, 1-29.
Hoxhaj, G., & Manning, B. D. (2020). The PI3K–AKT network at the interface of oncogenic signalling and cancer metabolism. Nature Reviews Cancer, 20(2), 74–88.
Huang, H., Zhang, G., Zhou, Y., Lin, C., Chen, S., Lin, Y., ... & Huang, Z. (2018). Reverse screening methods to search for the protein targets of chemopreventive compounds. Frontiers in chemistry, 138.
Huang, M., Lu, J. J., & Ding, J. (2021). Natural products in cancer therapy: Past, present, and future. Natural products and bioprospecting, 11, 5-13.
Infantino, V., Santarsiero, A., Convertini, P., Todisco, S., & Iacobazzi, V. (2021). Cancer cell metabolism in hypoxia: Role of HIF-1 as key regulator and therapeutic target. International journal of molecular sciences, 22(11), 5703.