Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study
Curcumin and tetrahydrocurcumin (THC) are known for their anticancer properties, but limited solubility in water hinders their effectiveness against cancer. In this study, we conducted an in silico exploration of β-cyclodextrin’s potential to form inclusion complexes with curcumin or THC. The aim of...
| Main Authors: | , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Penerbit Universiti Kebangsaan Malaysia
2024
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| Online Access: | http://psasir.upm.edu.my/id/eprint/112792/1/112792.pdf |
| _version_ | 1825940196243275776 |
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| author | Dewi, Firli Rahmah Primula Tambunan, Ulie Vianissa Dwiutami Bari, Putri Amatul Farid, Muhammad Ardiansyah Anjani, Nadira Aisha Wahyuningsih, Sri Puji Astuti Saik, Amy Yi Hsan Yong, Yoke Keong Lim, Vuanghao Tan, Wen Nee Alshawsh, Mohammed Abdullah Mahdi |
| author_facet | Dewi, Firli Rahmah Primula Tambunan, Ulie Vianissa Dwiutami Bari, Putri Amatul Farid, Muhammad Ardiansyah Anjani, Nadira Aisha Wahyuningsih, Sri Puji Astuti Saik, Amy Yi Hsan Yong, Yoke Keong Lim, Vuanghao Tan, Wen Nee Alshawsh, Mohammed Abdullah Mahdi |
| author_sort | Dewi, Firli Rahmah Primula |
| collection | UPM |
| description | Curcumin and tetrahydrocurcumin (THC) are known for their anticancer properties, but limited solubility in water hinders their effectiveness against cancer. In this study, we conducted an in silico exploration of β-cyclodextrin’s potential to form inclusion complexes with curcumin or THC. The aim of this study was to assess the potential of curcumin and THC inclusion complexes to inhibit vascular endothelial growth factor (VEGF) signaling pathway, a key element in carcinogenesis. The in silico analysis involved multiple stages, such as bioactive compound preparation, biological activity prediction, 3D structure retrieval of VEGF and VEGFR, protein-ligand docking, and visualization. The results of the study demonstrated that both the curcumin- and THC-inclusion complexes exhibit a lower requirement for binding free energy to interact with VEGFR compared to curcumin or THC molecules alone. When VEGFR binds with curcumin, the curcumin-inclusion complex, or the THC-inclusion complex before interacting with VEGF, there is a notable increase in the binding free energy for the VEGF-VEGFR interaction. Specifically, the presence of THC-inclusion complex demonstrates the highest binding free energy for the VEGF-VEGFR interaction. The molecular dynamic simulation study shows that when VEGFR binds with curcumin, curcumin-inclusion complex, or THC-inclusion complex, the fluctuation of amino acid residues in VEGFR decreases compared to the VEGFR protein structure before binding with these molecules. In conclusion, this study suggests that the formation of inclusion complexes holds considerable promise for enhancing the anticancer potential of curcumin and THC by augmenting their anti-angiogenic activity. © 2024 Penerbit Universiti Kebangsaan Malaysia. All rights reserved. |
| first_indexed | 2024-12-09T02:24:29Z |
| format | Article |
| id | upm.eprints-112792 |
| institution | Universiti Putra Malaysia |
| language | English |
| last_indexed | 2024-12-09T02:24:29Z |
| publishDate | 2024 |
| publisher | Penerbit Universiti Kebangsaan Malaysia |
| record_format | dspace |
| spelling | upm.eprints-1127922024-11-11T08:31:06Z http://psasir.upm.edu.my/id/eprint/112792/ Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study Dewi, Firli Rahmah Primula Tambunan, Ulie Vianissa Dwiutami Bari, Putri Amatul Farid, Muhammad Ardiansyah Anjani, Nadira Aisha Wahyuningsih, Sri Puji Astuti Saik, Amy Yi Hsan Yong, Yoke Keong Lim, Vuanghao Tan, Wen Nee Alshawsh, Mohammed Abdullah Mahdi Curcumin and tetrahydrocurcumin (THC) are known for their anticancer properties, but limited solubility in water hinders their effectiveness against cancer. In this study, we conducted an in silico exploration of β-cyclodextrin’s potential to form inclusion complexes with curcumin or THC. The aim of this study was to assess the potential of curcumin and THC inclusion complexes to inhibit vascular endothelial growth factor (VEGF) signaling pathway, a key element in carcinogenesis. The in silico analysis involved multiple stages, such as bioactive compound preparation, biological activity prediction, 3D structure retrieval of VEGF and VEGFR, protein-ligand docking, and visualization. The results of the study demonstrated that both the curcumin- and THC-inclusion complexes exhibit a lower requirement for binding free energy to interact with VEGFR compared to curcumin or THC molecules alone. When VEGFR binds with curcumin, the curcumin-inclusion complex, or the THC-inclusion complex before interacting with VEGF, there is a notable increase in the binding free energy for the VEGF-VEGFR interaction. Specifically, the presence of THC-inclusion complex demonstrates the highest binding free energy for the VEGF-VEGFR interaction. The molecular dynamic simulation study shows that when VEGFR binds with curcumin, curcumin-inclusion complex, or THC-inclusion complex, the fluctuation of amino acid residues in VEGFR decreases compared to the VEGFR protein structure before binding with these molecules. In conclusion, this study suggests that the formation of inclusion complexes holds considerable promise for enhancing the anticancer potential of curcumin and THC by augmenting their anti-angiogenic activity. © 2024 Penerbit Universiti Kebangsaan Malaysia. All rights reserved. Penerbit Universiti Kebangsaan Malaysia 2024 Article PeerReviewed text en cc_by_4 http://psasir.upm.edu.my/id/eprint/112792/1/112792.pdf Dewi, Firli Rahmah Primula and Tambunan, Ulie Vianissa Dwiutami and Bari, Putri Amatul and Farid, Muhammad Ardiansyah and Anjani, Nadira Aisha and Wahyuningsih, Sri Puji Astuti and Saik, Amy Yi Hsan and Yong, Yoke Keong and Lim, Vuanghao and Tan, Wen Nee and Alshawsh, Mohammed Abdullah Mahdi (2024) Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study. Sains Malaysiana, 53 (3). pp. 653-665. ISSN 0126-6039 https://doi.org/10.17576/jsm-2024-5303-13 10.17576/jsm-2024-5303-13 |
| spellingShingle | Dewi, Firli Rahmah Primula Tambunan, Ulie Vianissa Dwiutami Bari, Putri Amatul Farid, Muhammad Ardiansyah Anjani, Nadira Aisha Wahyuningsih, Sri Puji Astuti Saik, Amy Yi Hsan Yong, Yoke Keong Lim, Vuanghao Tan, Wen Nee Alshawsh, Mohammed Abdullah Mahdi Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study |
| title | Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study |
| title_full | Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study |
| title_fullStr | Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study |
| title_full_unstemmed | Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study |
| title_short | Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study |
| title_sort | formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting vegf activity an in silico study |
| url | http://psasir.upm.edu.my/id/eprint/112792/1/112792.pdf |
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