Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis
Background: Selaginella bryopteris (L.) is a pteridophytic herbaceous moss plant that grows in the wilderness and possesses phytochemicals that may exhibit therapeutic properties by altering some metabolic processes in the human body. Purpose: The goal was to forecast human protein targets of phytoc...
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Elsevier
2025-05-01
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| Series: | Phytomedicine Plus |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667031325000326 |
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| author | Praveen Mallari Mashooq Ahmad Bhat |
| author_facet | Praveen Mallari Mashooq Ahmad Bhat |
| author_sort | Praveen Mallari |
| collection | DOAJ |
| description | Background: Selaginella bryopteris (L.) is a pteridophytic herbaceous moss plant that grows in the wilderness and possesses phytochemicals that may exhibit therapeutic properties by altering some metabolic processes in the human body. Purpose: The goal was to forecast human protein targets of phytochemical compounds from Selaginella bryopteris (L.) and to understand their behaviors. Study design: The current research study has chosen to employ computational studies. Methods: The PubChem identifiers of the Selaginella bryopteris (L.) compounds were translated into the SMILES notations and used to query the PASS database to predict human targets. Interaction networks were built for the corresponding proteins, molecular docking, molecular dynamics, and molecular mechanics. Poisson–Boltzmann surface area (MMPBSA) binding free energy calculations were performed. Results: Finally, 61 possible human protein targets were established. The network of 56 proteins indicated that MAPK1, MAPK3 and MAPK14 are potential therapeutic targets with 18, 9 and 57 interacting nodes, respectively. The docking analysis calculated the binding energies to be -9.9, -10.3 and -10.2 Kcal/mol with MAPK1, MAPK3 and MAPK14, respectively. The MMPBSA analysis suggested that the binding conformations were well preserved up to 100 ns. Conclusion: According to computational analysis, the compounds demonstrated anti-inflammatory, anti-proliferative, and pro-apoptotic effects by binding to the MAPK proteins. Subsequent research aims to characterize individual bioactive phytochemicals and their mode of action for possible pharmacological application. |
| format | Article |
| id | doaj-art-9c038f7e20ff491190bc7db2ef3bb81e |
| institution | Kabale University |
| issn | 2667-0313 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Phytomedicine Plus |
| spelling | doaj-art-9c038f7e20ff491190bc7db2ef3bb81e2025-02-09T05:01:38ZengElsevierPhytomedicine Plus2667-03132025-05-0152100759Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysisPraveen Mallari0Mashooq Ahmad Bhat1Department of Zoology, Indira Gandi National Tribal University, Amarkantak, Madhya Pradesh, India; Corresponding author.College of Pharmacy, King Saud University, Riyadh 11451, Saudi ArabiaBackground: Selaginella bryopteris (L.) is a pteridophytic herbaceous moss plant that grows in the wilderness and possesses phytochemicals that may exhibit therapeutic properties by altering some metabolic processes in the human body. Purpose: The goal was to forecast human protein targets of phytochemical compounds from Selaginella bryopteris (L.) and to understand their behaviors. Study design: The current research study has chosen to employ computational studies. Methods: The PubChem identifiers of the Selaginella bryopteris (L.) compounds were translated into the SMILES notations and used to query the PASS database to predict human targets. Interaction networks were built for the corresponding proteins, molecular docking, molecular dynamics, and molecular mechanics. Poisson–Boltzmann surface area (MMPBSA) binding free energy calculations were performed. Results: Finally, 61 possible human protein targets were established. The network of 56 proteins indicated that MAPK1, MAPK3 and MAPK14 are potential therapeutic targets with 18, 9 and 57 interacting nodes, respectively. The docking analysis calculated the binding energies to be -9.9, -10.3 and -10.2 Kcal/mol with MAPK1, MAPK3 and MAPK14, respectively. The MMPBSA analysis suggested that the binding conformations were well preserved up to 100 ns. Conclusion: According to computational analysis, the compounds demonstrated anti-inflammatory, anti-proliferative, and pro-apoptotic effects by binding to the MAPK proteins. Subsequent research aims to characterize individual bioactive phytochemicals and their mode of action for possible pharmacological application.http://www.sciencedirect.com/science/article/pii/S2667031325000326AmentoflavoneMitogen-activated protein kinaseMAPK1MAPK14Selaginella bryopterisGlucocorticoid signaling |
| spellingShingle | Praveen Mallari Mashooq Ahmad Bhat Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis Phytomedicine Plus Amentoflavone Mitogen-activated protein kinase MAPK1 MAPK14 Selaginella bryopteris Glucocorticoid signaling |
| title | Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis |
| title_full | Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis |
| title_fullStr | Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis |
| title_full_unstemmed | Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis |
| title_short | Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis |
| title_sort | amentoflavone from selaginella bryopteris leaf extracts modulate mapk signaling molecular modeling study for therapeutic target analysis |
| topic | Amentoflavone Mitogen-activated protein kinase MAPK1 MAPK14 Selaginella bryopteris Glucocorticoid signaling |
| url | http://www.sciencedirect.com/science/article/pii/S2667031325000326 |
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