The impact of cycleanine in cancer research: a computational study
Cancer is imposing a global health burden because of the steady increase in new cases. Moreover, current anticancer therapeutics are associated with many drawbacks, mainly the emergence of resistance and the severe adverse effects. Therefore, there is a continuous need for developing new anticancer...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
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Springer
2022
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| Online Access: | http://psasir.upm.edu.my/id/eprint/103575/ |
| _version_ | 1848864053952249856 |
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| author | Nwaefulu, Ogochukwu Ngozi Al-Shar'i, Nizar A Owolabi, Josephine Omonkhelin Sagineedu, Sreenivasa Rao Lim, Chee Woei Lam, Kok Wai Islam, Mohammad Kaisarul Jayanthi, Sivaraman Stanslas, Johnson |
| author_facet | Nwaefulu, Ogochukwu Ngozi Al-Shar'i, Nizar A Owolabi, Josephine Omonkhelin Sagineedu, Sreenivasa Rao Lim, Chee Woei Lam, Kok Wai Islam, Mohammad Kaisarul Jayanthi, Sivaraman Stanslas, Johnson |
| author_sort | Nwaefulu, Ogochukwu Ngozi |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | Cancer is imposing a global health burden because of the steady increase in new cases. Moreover, current anticancer therapeutics are associated with many drawbacks, mainly the emergence of resistance and the severe adverse effects. Therefore, there is a continuous need for developing new anticancer agents with novel mechanisms of action and lower side effects. Natural products have been a rich source of anticancer medication. Cycleanine, a natural product, was reported to exert an antiproliferative effect on ovarian cancer cells by causing apoptosis through activation of caspases 3/7 and cleavage of poly (ADP-ribose) polymerase to form poly (ADP-ribose) polymerase-1 (PARP1). It is well-established that PARP1 is associated with carcinogenesis, and different PARP1 inhibitors are approved as anticancer drugs. In this study, the cytotoxic activity of cycleanine was computationally investigated to determine whether it is a PARP1 inhibitor or a caspase activator. Molecular docking and molecular dynamics (MD) simulations were utilized for this purpose. The results showed that cycleanine has a good binding affinity to PARP1; moreover, MD simulation showed that it forms a stable complex with the enzyme. Consequently, the results showed that cycleanine is a potential inhibitor of the PARP1 enzyme. |
| first_indexed | 2025-11-15T13:42:42Z |
| format | Article |
| id | upm-103575 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T13:42:42Z |
| publishDate | 2022 |
| publisher | Springer |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-1035752023-05-22T03:41:10Z http://psasir.upm.edu.my/id/eprint/103575/ The impact of cycleanine in cancer research: a computational study Nwaefulu, Ogochukwu Ngozi Al-Shar'i, Nizar A Owolabi, Josephine Omonkhelin Sagineedu, Sreenivasa Rao Lim, Chee Woei Lam, Kok Wai Islam, Mohammad Kaisarul Jayanthi, Sivaraman Stanslas, Johnson Cancer is imposing a global health burden because of the steady increase in new cases. Moreover, current anticancer therapeutics are associated with many drawbacks, mainly the emergence of resistance and the severe adverse effects. Therefore, there is a continuous need for developing new anticancer agents with novel mechanisms of action and lower side effects. Natural products have been a rich source of anticancer medication. Cycleanine, a natural product, was reported to exert an antiproliferative effect on ovarian cancer cells by causing apoptosis through activation of caspases 3/7 and cleavage of poly (ADP-ribose) polymerase to form poly (ADP-ribose) polymerase-1 (PARP1). It is well-established that PARP1 is associated with carcinogenesis, and different PARP1 inhibitors are approved as anticancer drugs. In this study, the cytotoxic activity of cycleanine was computationally investigated to determine whether it is a PARP1 inhibitor or a caspase activator. Molecular docking and molecular dynamics (MD) simulations were utilized for this purpose. The results showed that cycleanine has a good binding affinity to PARP1; moreover, MD simulation showed that it forms a stable complex with the enzyme. Consequently, the results showed that cycleanine is a potential inhibitor of the PARP1 enzyme. Springer 2022 Article PeerReviewed Nwaefulu, Ogochukwu Ngozi and Al-Shar'i, Nizar A and Owolabi, Josephine Omonkhelin and Sagineedu, Sreenivasa Rao and Lim, Chee Woei and Lam, Kok Wai and Islam, Mohammad Kaisarul and Jayanthi, Sivaraman and Stanslas, Johnson (2022) The impact of cycleanine in cancer research: a computational study. Journal of Molecular Modeling, 28 (11). art. no. 340. pp. 1-6. ISSN 1610-2940; ESSN: 0948-5023 https://link.springer.com/article/10.1007/s00894-022-05326-1 10.1007/s00894-022-05326-1 |
| spellingShingle | Nwaefulu, Ogochukwu Ngozi Al-Shar'i, Nizar A Owolabi, Josephine Omonkhelin Sagineedu, Sreenivasa Rao Lim, Chee Woei Lam, Kok Wai Islam, Mohammad Kaisarul Jayanthi, Sivaraman Stanslas, Johnson The impact of cycleanine in cancer research: a computational study |
| title | The impact of cycleanine in cancer research: a computational study |
| title_full | The impact of cycleanine in cancer research: a computational study |
| title_fullStr | The impact of cycleanine in cancer research: a computational study |
| title_full_unstemmed | The impact of cycleanine in cancer research: a computational study |
| title_short | The impact of cycleanine in cancer research: a computational study |
| title_sort | impact of cycleanine in cancer research: a computational study |
| url | http://psasir.upm.edu.my/id/eprint/103575/ http://psasir.upm.edu.my/id/eprint/103575/ http://psasir.upm.edu.my/id/eprint/103575/ |