Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches
Shivagutika is a polyherbal formulation mentioned in Ayurveda, the oldest system of medicine. The aim of this study was to investigate the anti-breast cancer potential of DCM extract of Shivagutika using MCF-7, MDA-MB-231, and MDA-MB-468. Primarily, various extracts of Shivagutika were prepared and...
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Frontiers Media S.A.
2023-05-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2023.1195209/full |
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| author | Pushpa V. H. Mahadevaswamy G. Kuruburu Jayanthi M. K. Akshaya Simha N. Abdullatif Taha Babakr Rajesh Sreenivasan Ramith Ramu SubbaRao V. Madhunapantula SubbaRao V. Madhunapantula |
| author_facet | Pushpa V. H. Mahadevaswamy G. Kuruburu Jayanthi M. K. Akshaya Simha N. Abdullatif Taha Babakr Rajesh Sreenivasan Ramith Ramu SubbaRao V. Madhunapantula SubbaRao V. Madhunapantula |
| author_sort | Pushpa V. H. |
| collection | DOAJ |
| description | Shivagutika is a polyherbal formulation mentioned in Ayurveda, the oldest system of medicine. The aim of this study was to investigate the anti-breast cancer potential of DCM extract of Shivagutika using MCF-7, MDA-MB-231, and MDA-MB-468. Primarily, various extracts of Shivagutika were prepared and subjected to primary in vitro analysis—total protein, phenolic acid content, and flavonoid content. DCM extract among all the extracts showed the promising results hence, it was subjected to LC-MS/MS analysis to identify the phytochemicals. The same extract was subjected to anti-proliferation assay and anti-cancer assay. It inhibited all the 3 cell lines and increased the activity of Caspase 3, pro-apoptotic protein. Further, to find the potent molecule(s) in silico analysis (molecular docking and molecular dynamics simulation studies) was performed. Sciadopitysin was identified as a potent molecule among all phytochemicals as it interacted with Caspase 3 with a binding energy of −7.2 kcal/mol. MD simulation studies also revealed that Sciadopitysin was stable inside the binding pocket of Caspase 3 by interacting with the amino acids in the catalytic site thereby activating the Caspase 3 levels. By all the above results, Shivagutika could be used as a potent anti-breast cancer agent (specifically DCM extract of Shivagutika) which could decrease the cases of breast cancer in future. |
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| language | English |
| last_indexed | 2024-03-13T10:52:22Z |
| publishDate | 2023-05-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-7884d72624c545509c57d44fb3dab6d92023-05-17T11:20:12ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462023-05-011110.3389/fchem.2023.11952091195209Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approachesPushpa V. H.0Mahadevaswamy G. Kuruburu1Jayanthi M. K.2Akshaya Simha N.3Abdullatif Taha Babakr4Rajesh Sreenivasan5Ramith Ramu6SubbaRao V. Madhunapantula7SubbaRao V. Madhunapantula8Department of Pharmacology, JSS Medical College, JSS Academy of Higher Education and Research, Mysuru, Karnataka, IndiaCenter of Excellence in Molecular Biology and Regenerative Medicine (A DST-FIST Supported Center), Department of Biochemistry (A DST-FIST Supported Department), JSS Medical College, JSS Academy of Higher Education and Research, Mysuru, Karnataka, IndiaDepartment of Pharmacology, JSS Medical College, JSS Academy of Higher Education and Research, Mysuru, Karnataka, IndiaDepartment of Biotechnology and Bioinformatics, JSS Academy of Higher Education and Research, Mysuru, Karnataka, IndiaDepartment of Medical Biochemistry, College of Medicine, Umm Al-Qura University, Makkah, Saudi ArabiaThe Sadvaidyasala Private Limited, Nanjangud, Karnataka, IndiaDepartment of Biotechnology and Bioinformatics, JSS Academy of Higher Education and Research, Mysuru, Karnataka, IndiaCenter of Excellence in Molecular Biology and Regenerative Medicine (A DST-FIST Supported Center), Department of Biochemistry (A DST-FIST Supported Department), JSS Medical College, JSS Academy of Higher Education and Research, Mysuru, Karnataka, IndiaSpecial Interest Group in Cancer Biology and Cancer Stem Cells (SIG-CBCSC), JSS Medical College, JSS Academy of Higher Education and Research, Mysuru, Karnataka, IndiaShivagutika is a polyherbal formulation mentioned in Ayurveda, the oldest system of medicine. The aim of this study was to investigate the anti-breast cancer potential of DCM extract of Shivagutika using MCF-7, MDA-MB-231, and MDA-MB-468. Primarily, various extracts of Shivagutika were prepared and subjected to primary in vitro analysis—total protein, phenolic acid content, and flavonoid content. DCM extract among all the extracts showed the promising results hence, it was subjected to LC-MS/MS analysis to identify the phytochemicals. The same extract was subjected to anti-proliferation assay and anti-cancer assay. It inhibited all the 3 cell lines and increased the activity of Caspase 3, pro-apoptotic protein. Further, to find the potent molecule(s) in silico analysis (molecular docking and molecular dynamics simulation studies) was performed. Sciadopitysin was identified as a potent molecule among all phytochemicals as it interacted with Caspase 3 with a binding energy of −7.2 kcal/mol. MD simulation studies also revealed that Sciadopitysin was stable inside the binding pocket of Caspase 3 by interacting with the amino acids in the catalytic site thereby activating the Caspase 3 levels. By all the above results, Shivagutika could be used as a potent anti-breast cancer agent (specifically DCM extract of Shivagutika) which could decrease the cases of breast cancer in future.https://www.frontiersin.org/articles/10.3389/fchem.2023.1195209/fullShivagutikacaspase 3Sciadopitysinbreast cancermolecular modelling |
| spellingShingle | Pushpa V. H. Mahadevaswamy G. Kuruburu Jayanthi M. K. Akshaya Simha N. Abdullatif Taha Babakr Rajesh Sreenivasan Ramith Ramu SubbaRao V. Madhunapantula SubbaRao V. Madhunapantula Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches Frontiers in Chemistry Shivagutika caspase 3 Sciadopitysin breast cancer molecular modelling |
| title | Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches |
| title_full | Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches |
| title_fullStr | Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches |
| title_full_unstemmed | Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches |
| title_short | Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches |
| title_sort | bioactive profiling and evaluation of anti proliferative and anti cancerous properties of shivagutika an indian polyherbal formulation synchronizing in vitro and in silico approaches |
| topic | Shivagutika caspase 3 Sciadopitysin breast cancer molecular modelling |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2023.1195209/full |
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