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Screening the Activity of Epigallocatechin Gallate as a Colorectal Anticancer Agent: In Silico and ADMET/Pharmacokinetic Studies
Corresponding Author(s) : Rifki Febriansah
Proceedings Universitas Muhammadiyah Yogyakarta Undergraduate Conference,
Vol. 3 No. 2 (2023): Crafting Innovation for Global Benefit
Abstract
Introduction - Colorectal cancer is one of the third ranked cancers in Indonesia and has a high level of malignancy. The bioactive compound Epigallocatechin Gallate (EGCG) is known to have antioxidant and cytotoxic activity, so it has the potential to be developed as an anticancer agent. Purpose - This study aims to determine the potential of EGCG compounds as anticancer in silico. Methodology/Approach - The in-silico tests used are molecular docking and ADMET/Pharmacokinetic profiles using biosig pkcsm.Finding - The results of the respective binding affinities formed from EGCG compounds with the target protein affinities of COX-2 and Caspace-3 are -9.2 and -5.4 which are better links between EGCG and Caspace. The Lipinski rule show that the epigallocatecin compound has strength to absorb is 47%. This indicates that EGCG has the potential as a candidate for colorectal anticancer drugs with poor absorption. Originality/Value/Implications – In Silico, many studies have been carried out, but it is still rare to combine molecular docking methods with pKCSM to determine the solubility properties of compounds. The prospect of this research can become a basic or key for developing ECGC compounds into preparations because they have low bioavailability and can be continued in in vitro and in vivo research.
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- Amelia, J. (2019). Manfaat Ekstrak Air Green Tea (Camellia sinensis) Terhadap Jumlah Sel Neutrofil dan Foam Cell Makrofag Pada Tikus Wistar Model Diabetes Mellitus Tipe-2 dengan Oral Candidiasis. SKRIPSI. Fakultas Kedokteran Gigi Universitas Airlangga Surabaya.
- Departemen Kesehatan Republik Indonesia. (2009). Sistem Kesehatan Nasional. Jakarta.
- Fajriaty, I., Ih, H., Fidrianny, I., Kurniati, N.F., Reynaldi, M.A., Adnyana, I.K., Kurniawan, F., & Tjahjono, D.H. (2023). In Vivo Pharmacodynamics of Calophyllum soulattri as Antiobesity with In Silico Molecular Docking and ADME/Pharmacokinetic Prediction Studies. Pharmaceuticals, 16(191).
- Febriansah, R., Putri, N., & Dewanto, I. (2021). Antioxidant and Chemoprevention Activity of Camelia Sinensis-Annona muricata Extract Combination against WiDr Cells Line. Mutiara Medika: Jurnal Kedokteran dan Kesehatan, 21(2): 130-137.
- Fitriyani, Tjahjono, D.H., & Fakih, T.M. (2020). In Silico Studies of Green Tea Catechins Against HER-2 Receptor in Breast Cancer. Current Trends in Biotechnology and Pharmacy, 14(5): 194-199.
- Legeay, S., Rodier, M., Fillon, L., Faure, S., & Clere, N. (2015). Epigallocatechin Gallate: A Review of Its Beneficial Properties to Prevent Metabolic Syndrome. Nutrients, 7(7): 5443-5468.
- Lotfillahzadeh, S., Recio-Boiles, A., & Cagir, B. (2022). Colon Cancer. Treasure Island (FL): StatPearls Publishing. Available from: https://www.ncbi.nlm.nih.gov/books/NBK470380/.
- Min, K.J. & Kwon, T.K. (2014). Anticancer Effect and Molecular Mechanism of Epigallocatechin-3-gallate. Integrative Medicine Research, 3(1):16-24.
- Motiejunas, D., & Wade, R.C. (2006) Structural, Energetic, and Dynamic Aspect of Ligand-Receptor Interactions. Med Chem II, 4: 193-214.
- Mukesh, B., & Rakesh, K. (2011). Molecular Docking: A Review. Int J Res Ayurverda Pharm, 2(6): 1746-1751.
- Naufa, F., Mutiah, R., & Indrawijaya, Y.Y.A. (2022). Studi In Silico Potensi Senyawa Katekin Teh Hijau (Camellia sinensis) sebagai Antivirus SARS CoV-2 terhadap Spike Glycoprotein (6LZG) dan Main Protease (5R7Y). Journal of Food and Pharmaceutical Sciences, 10(1):584-596.
- Nurgali, K., Jagoe, R.T., Abalo, R. (2018). Editorial: Adverse Effect of Cancer Chemotherapy: Anything New to Improve Tolerance and Reduce Squale? Front Pharmacol, 9: 245.
- Putri, P.V.P., Susanti, N.M.P., & Laksmiani, N.P.L. (2019). Senyawa Kuersetin Sebagai Agen Antikanker Kolorektal Secara In Silico. Journal of Chemistry, 13(2): 166-171.
- Saputri, D.Y., Kusumaningtyas, T., Setiadi, P.B., & Febriansah, R. (2022). Investigation of Moringa Leaf Compound as Colon Anticancer Agents Using Bioinformatics and Molecular Docking Methods. Proceedings University of Muhammadiyah Yogyakarta Undergraduate Conference, 2(2): 24-27.
- Saraiva, M.R., Rosa, I., & Claro, I. (2023). Early-Onset Colorectal Cancer: A Review of current knowledge. World J Gastroenterol, 29(8): 1289-1303.
- Sayuti, M. & Nouva. (2019). Kanker Kolorektal. Averrous, 5(2).
- Shiyan, S. (2021). Teknologi Fitofarmasetika: Sistem Pembawa Katekin dan EGCG pada Terapi Diabetes. Sleman: Penerbit Deepublish.
- Xie, Y. & Xu, P. (2021). Global Colorectal Cancer Burden in 2020 and Projection to 2040. Transational Oncology, 14.
References
Amelia, J. (2019). Manfaat Ekstrak Air Green Tea (Camellia sinensis) Terhadap Jumlah Sel Neutrofil dan Foam Cell Makrofag Pada Tikus Wistar Model Diabetes Mellitus Tipe-2 dengan Oral Candidiasis. SKRIPSI. Fakultas Kedokteran Gigi Universitas Airlangga Surabaya.
Departemen Kesehatan Republik Indonesia. (2009). Sistem Kesehatan Nasional. Jakarta.
Fajriaty, I., Ih, H., Fidrianny, I., Kurniati, N.F., Reynaldi, M.A., Adnyana, I.K., Kurniawan, F., & Tjahjono, D.H. (2023). In Vivo Pharmacodynamics of Calophyllum soulattri as Antiobesity with In Silico Molecular Docking and ADME/Pharmacokinetic Prediction Studies. Pharmaceuticals, 16(191).
Febriansah, R., Putri, N., & Dewanto, I. (2021). Antioxidant and Chemoprevention Activity of Camelia Sinensis-Annona muricata Extract Combination against WiDr Cells Line. Mutiara Medika: Jurnal Kedokteran dan Kesehatan, 21(2): 130-137.
Fitriyani, Tjahjono, D.H., & Fakih, T.M. (2020). In Silico Studies of Green Tea Catechins Against HER-2 Receptor in Breast Cancer. Current Trends in Biotechnology and Pharmacy, 14(5): 194-199.
Legeay, S., Rodier, M., Fillon, L., Faure, S., & Clere, N. (2015). Epigallocatechin Gallate: A Review of Its Beneficial Properties to Prevent Metabolic Syndrome. Nutrients, 7(7): 5443-5468.
Lotfillahzadeh, S., Recio-Boiles, A., & Cagir, B. (2022). Colon Cancer. Treasure Island (FL): StatPearls Publishing. Available from: https://www.ncbi.nlm.nih.gov/books/NBK470380/.
Min, K.J. & Kwon, T.K. (2014). Anticancer Effect and Molecular Mechanism of Epigallocatechin-3-gallate. Integrative Medicine Research, 3(1):16-24.
Motiejunas, D., & Wade, R.C. (2006) Structural, Energetic, and Dynamic Aspect of Ligand-Receptor Interactions. Med Chem II, 4: 193-214.
Mukesh, B., & Rakesh, K. (2011). Molecular Docking: A Review. Int J Res Ayurverda Pharm, 2(6): 1746-1751.
Naufa, F., Mutiah, R., & Indrawijaya, Y.Y.A. (2022). Studi In Silico Potensi Senyawa Katekin Teh Hijau (Camellia sinensis) sebagai Antivirus SARS CoV-2 terhadap Spike Glycoprotein (6LZG) dan Main Protease (5R7Y). Journal of Food and Pharmaceutical Sciences, 10(1):584-596.
Nurgali, K., Jagoe, R.T., Abalo, R. (2018). Editorial: Adverse Effect of Cancer Chemotherapy: Anything New to Improve Tolerance and Reduce Squale? Front Pharmacol, 9: 245.
Putri, P.V.P., Susanti, N.M.P., & Laksmiani, N.P.L. (2019). Senyawa Kuersetin Sebagai Agen Antikanker Kolorektal Secara In Silico. Journal of Chemistry, 13(2): 166-171.
Saputri, D.Y., Kusumaningtyas, T., Setiadi, P.B., & Febriansah, R. (2022). Investigation of Moringa Leaf Compound as Colon Anticancer Agents Using Bioinformatics and Molecular Docking Methods. Proceedings University of Muhammadiyah Yogyakarta Undergraduate Conference, 2(2): 24-27.
Saraiva, M.R., Rosa, I., & Claro, I. (2023). Early-Onset Colorectal Cancer: A Review of current knowledge. World J Gastroenterol, 29(8): 1289-1303.
Sayuti, M. & Nouva. (2019). Kanker Kolorektal. Averrous, 5(2).
Shiyan, S. (2021). Teknologi Fitofarmasetika: Sistem Pembawa Katekin dan EGCG pada Terapi Diabetes. Sleman: Penerbit Deepublish.
Xie, Y. & Xu, P. (2021). Global Colorectal Cancer Burden in 2020 and Projection to 2040. Transational Oncology, 14.