The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study
Abstract Background The second most seen malignancy occurrence among males is prostate cancer. The p90 ribosomal s6 kinase (RSK) has attracted increased attention due to its overexpression in cancer cells, especially prostate cancer cells. Significant progress has been made recently to develop RSK i...
Saved in:
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
SpringerOpen
2025-01-01
|
| Series: | African Journal of Urology |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s12301-024-00469-4 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832571552995999744 |
|---|---|
| author | Olusola Olalekan Elekofehinti Foluso Adeola Taiwo Moses Orimoloye Akinjiyan Ifeoluwa Rachael Adetoyi Folasade Oluwatobiloba Ayodeji Adedotun Olayemi Oluwatuyi Oluwapelumi Nifesimi Akintoye Idayat Oyinkansola Kehinde Bolanle Esther Adedapo Opeyemi Iwaloye |
| author_facet | Olusola Olalekan Elekofehinti Foluso Adeola Taiwo Moses Orimoloye Akinjiyan Ifeoluwa Rachael Adetoyi Folasade Oluwatobiloba Ayodeji Adedotun Olayemi Oluwatuyi Oluwapelumi Nifesimi Akintoye Idayat Oyinkansola Kehinde Bolanle Esther Adedapo Opeyemi Iwaloye |
| author_sort | Olusola Olalekan Elekofehinti |
| collection | DOAJ |
| description | Abstract Background The second most seen malignancy occurrence among males is prostate cancer. The p90 ribosomal s6 kinase (RSK) has attracted increased attention due to its overexpression in cancer cells, especially prostate cancer cells. Significant progress has been made recently to develop RSK inhibitors to treat prostate cancer, but these efforts have shown limited success. Methods Molecular docking and other computational analysis procedures using the Schrodinger suite were used to predict in silico the ability of bioactive compounds from turmeric (Curcuma longa) to bind effectively to RSK as potent inhibitors. Forty-three (43) selected compounds from turmeric were screened against RSK. After the molecular and induced-fit docking, the hit compounds were later subjected to ADMET, MMGBSA, and QSAR analyses using the Schrödinger suite. Results Five bioactive compounds may be possible lead drugs for the treatment of prostate cancer because they have the lowest binding energies, ranging from − 9.0 kcal/mol to − 11.00 kcal/mol, and have better pharmacokinetic qualities than the standard drugs docetaxel, enzalutamide, and abiraterone. The ligand and receptor had induced fit scores of − 8.511, − 6.977, − 8.671, − 9.548, and − 8.287 for 3-O-caffeoylquinic acid, 8-hydroxyl-ar-turmeron, bisdemethoxycurcumin, Curcumin II, and demethoxycurcumin, respectively. These hit compounds after ADMET prediction do not violate Lipinski's rule of five. Conclusion The work suggested that turmeric phytocompounds are effective RSK inhibitors for prostate cancer treatment. Further in vivo and in vitro investigations can confirm these findings. |
| format | Article |
| id | doaj-art-e766f5052a21463689d9f6624c99f174 |
| institution | Kabale University |
| issn | 1961-9987 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | African Journal of Urology |
| spelling | doaj-art-e766f5052a21463689d9f6624c99f1742025-02-02T12:30:46ZengSpringerOpenAfrican Journal of Urology1961-99872025-01-0131111410.1186/s12301-024-00469-4The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico studyOlusola Olalekan Elekofehinti0Foluso Adeola Taiwo1Moses Orimoloye Akinjiyan2Ifeoluwa Rachael Adetoyi3Folasade Oluwatobiloba Ayodeji4Adedotun Olayemi Oluwatuyi5Oluwapelumi Nifesimi Akintoye6Idayat Oyinkansola Kehinde7Bolanle Esther Adedapo8Opeyemi Iwaloye9Bioinformatics and Molecular Biology Unit, Department of Biochemistry, The Federal University of TechnologyTeady Bioscience Laboratory, Plural Gardens EstateBioinformatics and Molecular Biology Unit, Department of Biochemistry, The Federal University of TechnologyTeady Bioscience Laboratory, Plural Gardens EstateBioinformatics and Molecular Biology Unit, Department of Biochemistry, The Federal University of TechnologyBioinformatics and Molecular Biology Unit, Department of Biochemistry, The Federal University of TechnologyBioinformatics and Molecular Biology Unit, Department of Biochemistry, The Federal University of TechnologyTeady Bioscience Laboratory, Plural Gardens EstateTeady Bioscience Laboratory, Plural Gardens EstateBioinformatics and Molecular Biology Unit, Department of Biochemistry, The Federal University of TechnologyAbstract Background The second most seen malignancy occurrence among males is prostate cancer. The p90 ribosomal s6 kinase (RSK) has attracted increased attention due to its overexpression in cancer cells, especially prostate cancer cells. Significant progress has been made recently to develop RSK inhibitors to treat prostate cancer, but these efforts have shown limited success. Methods Molecular docking and other computational analysis procedures using the Schrodinger suite were used to predict in silico the ability of bioactive compounds from turmeric (Curcuma longa) to bind effectively to RSK as potent inhibitors. Forty-three (43) selected compounds from turmeric were screened against RSK. After the molecular and induced-fit docking, the hit compounds were later subjected to ADMET, MMGBSA, and QSAR analyses using the Schrödinger suite. Results Five bioactive compounds may be possible lead drugs for the treatment of prostate cancer because they have the lowest binding energies, ranging from − 9.0 kcal/mol to − 11.00 kcal/mol, and have better pharmacokinetic qualities than the standard drugs docetaxel, enzalutamide, and abiraterone. The ligand and receptor had induced fit scores of − 8.511, − 6.977, − 8.671, − 9.548, and − 8.287 for 3-O-caffeoylquinic acid, 8-hydroxyl-ar-turmeron, bisdemethoxycurcumin, Curcumin II, and demethoxycurcumin, respectively. These hit compounds after ADMET prediction do not violate Lipinski's rule of five. Conclusion The work suggested that turmeric phytocompounds are effective RSK inhibitors for prostate cancer treatment. Further in vivo and in vitro investigations can confirm these findings.https://doi.org/10.1186/s12301-024-00469-4Ribosomal s6 kinaseProstate cancerTurmericMolecular dockingQSARADMET |
| spellingShingle | Olusola Olalekan Elekofehinti Foluso Adeola Taiwo Moses Orimoloye Akinjiyan Ifeoluwa Rachael Adetoyi Folasade Oluwatobiloba Ayodeji Adedotun Olayemi Oluwatuyi Oluwapelumi Nifesimi Akintoye Idayat Oyinkansola Kehinde Bolanle Esther Adedapo Opeyemi Iwaloye The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study African Journal of Urology Ribosomal s6 kinase Prostate cancer Turmeric Molecular docking QSAR ADMET |
| title | The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study |
| title_full | The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study |
| title_fullStr | The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study |
| title_full_unstemmed | The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study |
| title_short | The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study |
| title_sort | potential of curcuma longa l bioactive compounds as rsk inhibitors for the treatment of prostate cancer in silico study |
| topic | Ribosomal s6 kinase Prostate cancer Turmeric Molecular docking QSAR ADMET |
| url | https://doi.org/10.1186/s12301-024-00469-4 |
| work_keys_str_mv | AT olusolaolalekanelekofehinti thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT folusoadeolataiwo thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT mosesorimoloyeakinjiyan thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT ifeoluwarachaeladetoyi thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT folasadeoluwatobilobaayodeji thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT adedotunolayemioluwatuyi thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT oluwapeluminifesimiakintoye thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT idayatoyinkansolakehinde thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT bolanleestheradedapo thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT opeyemiiwaloye thepotentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT olusolaolalekanelekofehinti potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT folusoadeolataiwo potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT mosesorimoloyeakinjiyan potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT ifeoluwarachaeladetoyi potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT folasadeoluwatobilobaayodeji potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT adedotunolayemioluwatuyi potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT oluwapeluminifesimiakintoye potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT idayatoyinkansolakehinde potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT bolanleestheradedapo potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy AT opeyemiiwaloye potentialofcurcumalongalbioactivecompoundsasrskinhibitorsforthetreatmentofprostatecancerinsilicostudy |