Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity
Purpose: Beyond the pains of pregnancy, miscarriages and other child-bearing risks associated with the pride of motherhood, Uterine fibroids (UFs) are another significant reproductive age detriment in women's health. These tumours are often challenging to detect in the early stage until they be...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423002517 |
| _version_ | 1827221686112485376 |
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| author | Christopher Busayo Olowosoke Chioma Joy Eze Aqsa Munir Olusola Olatunde Dada Kehinde Esther Omolabake Grace Ayomide Oke Nouh Mounadi Samir Chtita Tope Abraham Ibisanmi |
| author_facet | Christopher Busayo Olowosoke Chioma Joy Eze Aqsa Munir Olusola Olatunde Dada Kehinde Esther Omolabake Grace Ayomide Oke Nouh Mounadi Samir Chtita Tope Abraham Ibisanmi |
| author_sort | Christopher Busayo Olowosoke |
| collection | DOAJ |
| description | Purpose: Beyond the pains of pregnancy, miscarriages and other child-bearing risks associated with the pride of motherhood, Uterine fibroids (UFs) are another significant reproductive age detriment in women's health. These tumours are often challenging to detect in the early stage until they become large outgrowth which always requires surgical removal to mitigate risks. However, with the understanding of alteration in the complex signalling pathways, specific protein targets in UFs pathogenesis have been identified, and this study is directed to evaluate selected dietary phytochemicals for the remedy. Methods: Consequently, this computer-aided quantum study explores thirty-one phytochemicals for anti-fibroid agents through investigation of density functional theory, molecular docking, mechanics’ free energy, absorption, distribution, metabolism, elimination, toxicity, dynamic simulation and bioactivity properties towards some selected targets. Results: From the study, the gene-disease association revealed an evidence index between 0 and 1 for six reproductive conditions including UFs. The molecular docking shows capsaicin, epigallocatechin gallate, genistein, naringin and quercetin to interact with yes-associated protein 1 (-10.019 kcal/mol), insulin-like growth factor 1 (-14.224 kcal/mol), oestrogen receptor protein (-10.152 kcal/mol), epidermal growth factor receptor protein (-11.016 kcal/mol) and progesterone receptor (-12.462 kcal/mol), with highest affinity respectively. These interaction findings correlate with the molecular mechanics’ free energy combined with generalized born and surface area affinity obtained in the regression line of the dietary phytochemicals to the mapped proteins’ active site. In addition, 50 % of the phytochemicals, plus best-docked candidates exhibit good physicochemical, satisfy drug-likeness rules and medicinal chemistry as compared to the standard drugs and co-ligands. Hence, their bioactivity supports anti-cancer potential with a good Pa>Pi ratio, and with less electronic reactivity and stable interaction from the quantum mechanical calculation and simulation at 100 ns. Conclusion: Ultimately, these phytochemicals are proposed for further experimental evaluation for efficacy in managing and treating UFs. |
| first_indexed | 2024-03-09T00:24:42Z |
| format | Article |
| id | doaj.art-da98de697081401c8a1404cfdd967a48 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2025-03-21T16:26:32Z |
| publishDate | 2024-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-da98de697081401c8a1404cfdd967a482024-06-17T05:59:29ZengElsevierChemical Physics Impact2667-02242024-06-018100412Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivityChristopher Busayo Olowosoke0Chioma Joy Eze1Aqsa Munir2Olusola Olatunde Dada3Kehinde Esther Omolabake4Grace Ayomide Oke5Nouh Mounadi6Samir Chtita7Tope Abraham Ibisanmi8Department of Biotechnology, School of Life Sciences (SLS), Federal University of Technology Akure, P.M.B 704, Akure, Ondo State, Nigeria; Research Unit, Institute of Bioinformatics and Molecular Therapeutics, Osogbo, Osun State, Nigeria; Corresponding author at: Department of Biotechnology, School of Life Sciences (SLS), Federal University of Technology Akure, P.M.B 704, Akure, Ondo State, Nigeria.Institute of Nursing Research, Osogbo, Osun State, NigeriaDepartment of Biochemistry and Biotechnology, The Women University Multan, Mattital Road, Multan, Punjab, PakistanMedicine and Surgery Department, Ekiti State University, Ado-Ekiti, Ekiti State, NigeriaDepartment of Chemistry, School of Physical Sciences (SPS), Federal University of Technology Akure, P.M.B 704, Akure, Ondo State, NigeriaDepartment of Food Science and Technology, School of Agriculture and Agricultural Technology (SAAT), Federal University of Technology Akure, P.M.B 704, Akure, NigeriaLaboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, P. O. Box 7955, Casablanca, MoroccoLaboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, P. O. Box 7955, Casablanca, MoroccoResearch Unit, Institute of Bioinformatics and Molecular Therapeutics, Osogbo, Osun State, Nigeria; Department of Microbiology, School of Life Sciences (SLS), Federal University of Technology Akure, P.M.B 704, Akure, Ondo State, NigeriaPurpose: Beyond the pains of pregnancy, miscarriages and other child-bearing risks associated with the pride of motherhood, Uterine fibroids (UFs) are another significant reproductive age detriment in women's health. These tumours are often challenging to detect in the early stage until they become large outgrowth which always requires surgical removal to mitigate risks. However, with the understanding of alteration in the complex signalling pathways, specific protein targets in UFs pathogenesis have been identified, and this study is directed to evaluate selected dietary phytochemicals for the remedy. Methods: Consequently, this computer-aided quantum study explores thirty-one phytochemicals for anti-fibroid agents through investigation of density functional theory, molecular docking, mechanics’ free energy, absorption, distribution, metabolism, elimination, toxicity, dynamic simulation and bioactivity properties towards some selected targets. Results: From the study, the gene-disease association revealed an evidence index between 0 and 1 for six reproductive conditions including UFs. The molecular docking shows capsaicin, epigallocatechin gallate, genistein, naringin and quercetin to interact with yes-associated protein 1 (-10.019 kcal/mol), insulin-like growth factor 1 (-14.224 kcal/mol), oestrogen receptor protein (-10.152 kcal/mol), epidermal growth factor receptor protein (-11.016 kcal/mol) and progesterone receptor (-12.462 kcal/mol), with highest affinity respectively. These interaction findings correlate with the molecular mechanics’ free energy combined with generalized born and surface area affinity obtained in the regression line of the dietary phytochemicals to the mapped proteins’ active site. In addition, 50 % of the phytochemicals, plus best-docked candidates exhibit good physicochemical, satisfy drug-likeness rules and medicinal chemistry as compared to the standard drugs and co-ligands. Hence, their bioactivity supports anti-cancer potential with a good Pa>Pi ratio, and with less electronic reactivity and stable interaction from the quantum mechanical calculation and simulation at 100 ns. Conclusion: Ultimately, these phytochemicals are proposed for further experimental evaluation for efficacy in managing and treating UFs.http://www.sciencedirect.com/science/article/pii/S2667022423002517Uterine fibroidsPhytochemicalDFTMolecular dockingFree energyDrug discovery |
| spellingShingle | Christopher Busayo Olowosoke Chioma Joy Eze Aqsa Munir Olusola Olatunde Dada Kehinde Esther Omolabake Grace Ayomide Oke Nouh Mounadi Samir Chtita Tope Abraham Ibisanmi Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity Chemical Physics Impact Uterine fibroids Phytochemical DFT Molecular docking Free energy Drug discovery |
| title | Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity |
| title_full | Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity |
| title_fullStr | Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity |
| title_full_unstemmed | Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity |
| title_short | Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity |
| title_sort | integrative study of phytochemicals for anti fibroid agent a perspective on protein networks molecular docking admet simulation dft and bioactivity |
| topic | Uterine fibroids Phytochemical DFT Molecular docking Free energy Drug discovery |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423002517 |
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