Natural Phytocompounds from Common Indian Spices for Identification of Three Potential Inhibitors of Breast Cancer: A Molecular Modelling Approach
Breast cancer is the second most common cancer-related cause of death for women throughout the globe. In spite of some effective measures, the main concerns with traditional anti-cancer chemotherapy are its low bioavailability, physical side effects, acquired resistance of cancer cells and non-speci...
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| Format: | Article |
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MDPI AG
2022-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/19/6590 |
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| author | Samik Hazra Anindya Sundar Ray Chowdhury Habibur Rahaman |
| author_facet | Samik Hazra Anindya Sundar Ray Chowdhury Habibur Rahaman |
| author_sort | Samik Hazra |
| collection | DOAJ |
| description | Breast cancer is the second most common cancer-related cause of death for women throughout the globe. In spite of some effective measures, the main concerns with traditional anti-cancer chemotherapy are its low bioavailability, physical side effects, acquired resistance of cancer cells and non-specific targeting. Now researchers have taken the initiative to establish natural product-based therapy methods and to identify viable hits for future lead optimization in the development of breast cancer medication. Our study aims to identify the potent phytocompounds from five very popular Indian spices (<i>Zingiber officinale</i> Roscoe, <i>Cuminum cyminum</i> L., <i>Piper nigrum</i> L., <i>Curcuma longa</i> L., and <i>Allium sativum</i> L.). From these spices, a total of 200 phytocompounds were identified and screened against three target genes, namely, cyclin-dependent kinase 8 (CDK 8), progesterone receptor (PR) and epidermal growth factor receptor (EGFR), through structure-based virtual screening using iGEMDOCK 2.1 software. Based on the binding affinity score, the top three phytocompounds against each target protein (cynaroside (−149.66 Kcal/mol), apigetrin (−139.527 Kcal/mol) and curcumin (−138.149 Kcal/mol) against CDK8; apigetrin (−123.298 Kcal/mol), cynaroside (−118.635 Kcal/mol) and xyloglucan (−113.788 Kcal/mol) against PR; cynaroside (−119.18 Kcal/mol), apigetrin (−105.185 Kcal/mol) and xyloglucan (−105.106 Kcal/mol) against EGFR) were selected. Apigetrin, cynaroside, curcumin, and xyloglucan were finally identified for further docking analysis with the respective three target proteins. Autodock 4.2 was applied to screen the optimal binding position and to assess the relative intensity of binding interactions. In addition, the ADME/T property checks and bioactivity scores analysis of were performed to understand the suitability of these four phytocompounds to be potential candidates for developing effective and non-toxic anticancer agents. Based on this in silico analysis, we believe this study could contribute to current efforts to develop new drugs for treating breast cancer. |
| first_indexed | 2024-03-09T21:24:03Z |
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| id | doaj.art-c4a09439cb6146afa557174a7cabcb11 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T21:24:03Z |
| publishDate | 2022-10-01 |
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| spelling | doaj.art-c4a09439cb6146afa557174a7cabcb112023-11-23T21:13:57ZengMDPI AGMolecules1420-30492022-10-012719659010.3390/molecules27196590Natural Phytocompounds from Common Indian Spices for Identification of Three Potential Inhibitors of Breast Cancer: A Molecular Modelling ApproachSamik Hazra0Anindya Sundar Ray1Chowdhury Habibur Rahaman2Ethnopharmacology Laboratory, Department of Botany, Visva-Bharati, Santiniketan 731235, West Bengal, IndiaEthnopharmacology Laboratory, Department of Botany, Visva-Bharati, Santiniketan 731235, West Bengal, IndiaEthnopharmacology Laboratory, Department of Botany, Visva-Bharati, Santiniketan 731235, West Bengal, IndiaBreast cancer is the second most common cancer-related cause of death for women throughout the globe. In spite of some effective measures, the main concerns with traditional anti-cancer chemotherapy are its low bioavailability, physical side effects, acquired resistance of cancer cells and non-specific targeting. Now researchers have taken the initiative to establish natural product-based therapy methods and to identify viable hits for future lead optimization in the development of breast cancer medication. Our study aims to identify the potent phytocompounds from five very popular Indian spices (<i>Zingiber officinale</i> Roscoe, <i>Cuminum cyminum</i> L., <i>Piper nigrum</i> L., <i>Curcuma longa</i> L., and <i>Allium sativum</i> L.). From these spices, a total of 200 phytocompounds were identified and screened against three target genes, namely, cyclin-dependent kinase 8 (CDK 8), progesterone receptor (PR) and epidermal growth factor receptor (EGFR), through structure-based virtual screening using iGEMDOCK 2.1 software. Based on the binding affinity score, the top three phytocompounds against each target protein (cynaroside (−149.66 Kcal/mol), apigetrin (−139.527 Kcal/mol) and curcumin (−138.149 Kcal/mol) against CDK8; apigetrin (−123.298 Kcal/mol), cynaroside (−118.635 Kcal/mol) and xyloglucan (−113.788 Kcal/mol) against PR; cynaroside (−119.18 Kcal/mol), apigetrin (−105.185 Kcal/mol) and xyloglucan (−105.106 Kcal/mol) against EGFR) were selected. Apigetrin, cynaroside, curcumin, and xyloglucan were finally identified for further docking analysis with the respective three target proteins. Autodock 4.2 was applied to screen the optimal binding position and to assess the relative intensity of binding interactions. In addition, the ADME/T property checks and bioactivity scores analysis of were performed to understand the suitability of these four phytocompounds to be potential candidates for developing effective and non-toxic anticancer agents. Based on this in silico analysis, we believe this study could contribute to current efforts to develop new drugs for treating breast cancer.https://www.mdpi.com/1420-3049/27/19/6590breast cancerIndian spicesmolecular dockingdrug likeliness |
| spellingShingle | Samik Hazra Anindya Sundar Ray Chowdhury Habibur Rahaman Natural Phytocompounds from Common Indian Spices for Identification of Three Potential Inhibitors of Breast Cancer: A Molecular Modelling Approach Molecules breast cancer Indian spices molecular docking drug likeliness |
| title | Natural Phytocompounds from Common Indian Spices for Identification of Three Potential Inhibitors of Breast Cancer: A Molecular Modelling Approach |
| title_full | Natural Phytocompounds from Common Indian Spices for Identification of Three Potential Inhibitors of Breast Cancer: A Molecular Modelling Approach |
| title_fullStr | Natural Phytocompounds from Common Indian Spices for Identification of Three Potential Inhibitors of Breast Cancer: A Molecular Modelling Approach |
| title_full_unstemmed | Natural Phytocompounds from Common Indian Spices for Identification of Three Potential Inhibitors of Breast Cancer: A Molecular Modelling Approach |
| title_short | Natural Phytocompounds from Common Indian Spices for Identification of Three Potential Inhibitors of Breast Cancer: A Molecular Modelling Approach |
| title_sort | natural phytocompounds from common indian spices for identification of three potential inhibitors of breast cancer a molecular modelling approach |
| topic | breast cancer Indian spices molecular docking drug likeliness |
| url | https://www.mdpi.com/1420-3049/27/19/6590 |
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