Study of Copper Metallodrugs as Potential Inhibitor of Cancer via Molecular Docking and DFT
Cancer remains a leading cause of mortality worldwide, demanding the development of novel therapeutic strategies. Recent advances in molecular biology and pharmacology have facilitated the discovery of new agents with potential anti-cancer activity. This study aims to elucidate the mechanisms under...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Universidade Federal de Mato Grosso do Sul
2025-05-01
|
| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | https://periodicos.ufms.br/index.php/orbital/article/view/22206 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850032354043625472 |
|---|---|
| author | Gopala Krishna Murthy H R Revanasiddappa H.D. Ajay Kumar B Prema M Mahendra M Keshav Kumar H Vasantha Kumar BC Sanjeevrayappa C |
| author_facet | Gopala Krishna Murthy H R Revanasiddappa H.D. Ajay Kumar B Prema M Mahendra M Keshav Kumar H Vasantha Kumar BC Sanjeevrayappa C |
| author_sort | Gopala Krishna Murthy H R |
| collection | DOAJ |
| description |
Cancer remains a leading cause of mortality worldwide, demanding the development of novel therapeutic strategies. Recent advances in molecular biology and pharmacology have facilitated the discovery of new agents with potential anti-cancer activity. This study aims to elucidate the mechanisms underlying the anti-cancer effects of several newly identified compounds and assess their efficacy in preclinical models. As per literature, several compounds were screened for anti-cancer activity using a combination of in-vitro and in-vivo assays. In our research the in-silico analysis approach is used to explore the interactions between prepared compounds and Cyclin-Dependent Kinase 2 (CDK2), which is a crucial protein involved in cell cycle regulation and apoptosis. Immunohistochemistry will identify pathways involved in the compounds' anti-cancer effects. The study identified several compounds with a significant anti-cancer activity, demonstrating a dose-dependent inhibition of cancer cell proliferation and induction of apoptosis. Notably, our compounds exhibited the highest potency, leading to a substantial reduction in tumour growth in xenograft models.
|
| format | Article |
| id | doaj-art-197c5b77c8de4be2826879f0285dbeff |
| institution | DOAJ |
| issn | 1984-6428 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj-art-197c5b77c8de4be2826879f0285dbeff2025-08-20T02:58:40ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282025-05-0117110.17807/orbital.v17i1.22206Study of Copper Metallodrugs as Potential Inhibitor of Cancer via Molecular Docking and DFTGopala Krishna Murthy H R0Revanasiddappa H.D.1Ajay Kumar B2Prema M3Mahendra M4Keshav Kumar H5Vasantha Kumar BC6Sanjeevrayappa C7Department of Studies in Chemistry, University of Mysore, KarnatakaDepartment of Chemistry, University of Mysore, Manasagangothri, Mysuru-570006, Karnataka, India.Department of Chemistry, University of Mysore, Manasagangothri, Mysuru-570006, Karnataka, India.Department of Chemistry, University of Mysore, Manasagangothri, Mysuru-570006, Karnataka, India.DoS in Physics, University of Mysore, KarnatakaDoS in Physics, University of Mysore, KarnatakaDepartment of Chemistry, DRM College, davanagere, KarnatakaDepartment of Chemistry, GFGC, Yelahanka, Bangalore, Karnataka Cancer remains a leading cause of mortality worldwide, demanding the development of novel therapeutic strategies. Recent advances in molecular biology and pharmacology have facilitated the discovery of new agents with potential anti-cancer activity. This study aims to elucidate the mechanisms underlying the anti-cancer effects of several newly identified compounds and assess their efficacy in preclinical models. As per literature, several compounds were screened for anti-cancer activity using a combination of in-vitro and in-vivo assays. In our research the in-silico analysis approach is used to explore the interactions between prepared compounds and Cyclin-Dependent Kinase 2 (CDK2), which is a crucial protein involved in cell cycle regulation and apoptosis. Immunohistochemistry will identify pathways involved in the compounds' anti-cancer effects. The study identified several compounds with a significant anti-cancer activity, demonstrating a dose-dependent inhibition of cancer cell proliferation and induction of apoptosis. Notably, our compounds exhibited the highest potency, leading to a substantial reduction in tumour growth in xenograft models. https://periodicos.ufms.br/index.php/orbital/article/view/22206Cancer therapyNovel compoundsTargeted therapyDrug resistanceAnti-cancer agents |
| spellingShingle | Gopala Krishna Murthy H R Revanasiddappa H.D. Ajay Kumar B Prema M Mahendra M Keshav Kumar H Vasantha Kumar BC Sanjeevrayappa C Study of Copper Metallodrugs as Potential Inhibitor of Cancer via Molecular Docking and DFT Orbital: The Electronic Journal of Chemistry Cancer therapy Novel compounds Targeted therapy Drug resistance Anti-cancer agents |
| title | Study of Copper Metallodrugs as Potential Inhibitor of Cancer via Molecular Docking and DFT |
| title_full | Study of Copper Metallodrugs as Potential Inhibitor of Cancer via Molecular Docking and DFT |
| title_fullStr | Study of Copper Metallodrugs as Potential Inhibitor of Cancer via Molecular Docking and DFT |
| title_full_unstemmed | Study of Copper Metallodrugs as Potential Inhibitor of Cancer via Molecular Docking and DFT |
| title_short | Study of Copper Metallodrugs as Potential Inhibitor of Cancer via Molecular Docking and DFT |
| title_sort | study of copper metallodrugs as potential inhibitor of cancer via molecular docking and dft |
| topic | Cancer therapy Novel compounds Targeted therapy Drug resistance Anti-cancer agents |
| url | https://periodicos.ufms.br/index.php/orbital/article/view/22206 |
| work_keys_str_mv | AT gopalakrishnamurthyhr studyofcoppermetallodrugsaspotentialinhibitorofcancerviamoleculardockinganddft AT revanasiddappahd studyofcoppermetallodrugsaspotentialinhibitorofcancerviamoleculardockinganddft AT ajaykumarb studyofcoppermetallodrugsaspotentialinhibitorofcancerviamoleculardockinganddft AT premam studyofcoppermetallodrugsaspotentialinhibitorofcancerviamoleculardockinganddft AT mahendram studyofcoppermetallodrugsaspotentialinhibitorofcancerviamoleculardockinganddft AT keshavkumarh studyofcoppermetallodrugsaspotentialinhibitorofcancerviamoleculardockinganddft AT vasanthakumarbc studyofcoppermetallodrugsaspotentialinhibitorofcancerviamoleculardockinganddft AT sanjeevrayappac studyofcoppermetallodrugsaspotentialinhibitorofcancerviamoleculardockinganddft |