<i>Clitoria ternatea</i> L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Studies
<i>Clitoria ternatea</i> L. (CT) is a perennial herbaceous plant with deep blue flowers native to tropical Asia. This work explores the endometrial pain (EP) regulation of CT flower through a multifaceted approach. Phytochemical screening unveiled the presence of alkaloids, steroids, fla...
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2024-11-01
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| author | Najneen Ahmed Nazifa Tabassum Parisa Tamannur Rashid Basrat Jahan Deea Fahmida Tasnim Richi Anshuman Chandra Shilpi Agarwal Saima Mollick Kaushik Zaman Dipto Sadia Afrin Mim Safaet Alam |
| author_facet | Najneen Ahmed Nazifa Tabassum Parisa Tamannur Rashid Basrat Jahan Deea Fahmida Tasnim Richi Anshuman Chandra Shilpi Agarwal Saima Mollick Kaushik Zaman Dipto Sadia Afrin Mim Safaet Alam |
| author_sort | Najneen Ahmed |
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| description | <i>Clitoria ternatea</i> L. (CT) is a perennial herbaceous plant with deep blue flowers native to tropical Asia. This work explores the endometrial pain (EP) regulation of CT flower through a multifaceted approach. Phytochemical screening unveiled the presence of alkaloids, steroids, flavonoids, glycosides, and tannins in CT flower methanolic extract (ME). In the in vitro membrane stabilizing experiment, the ME demonstrated 91.47% suppression of heat-induced hemolysis. Upon carrageenan-induced paw edema assay conducted on male Swiss albino mice at doses of 200 mg/kg and 400 mg/kg, 65.28% and 81.89% inhibition rates, respectively, of paw edema were reported. For the same doses, upon acetic acid-induced-writhing assay, 75.6% and 76.78% inhibition rates, respectively, were observed. For network pharmacology analyses, a protein–protein interaction network was constructed for 92 overlapping gene targets of CT and EP, followed by GO and KEGG pathway enrichment analyses. Network pharmacology-based investigation identified the anti-EP activity of CT to be mostly regulated by the proteins SRC homology, ESR1, and PI3KR1. Physicochemical, pharmacokinetic, and toxicity property predictions for the compounds with stable ligand–target interactions and a molecular dynamics simulation for the highest interacting complex further validated these findings. This work affirmed the anti-EP role of CT flower against EP, suggesting a probable molecular mechanism involved. |
| format | Article |
| id | doaj-art-17491c2b678049868b6afb230bd3a76d |
| institution | Kabale University |
| issn | 2075-1729 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Life |
| spelling | doaj-art-17491c2b678049868b6afb230bd3a76d2024-11-26T18:10:34ZengMDPI AGLife2075-17292024-11-011411147310.3390/life14111473<i>Clitoria ternatea</i> L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation StudiesNajneen Ahmed0Nazifa Tabassum1Parisa Tamannur Rashid2Basrat Jahan Deea3Fahmida Tasnim Richi4Anshuman Chandra5Shilpi Agarwal6Saima Mollick7Kaushik Zaman Dipto8Sadia Afrin Mim9Safaet Alam10Department of Pharmacy, East West University, Dhaka 1212, BangladeshDepartment of Pharmacy, East West University, Dhaka 1212, BangladeshDepartment of Pharmacy, East West University, Dhaka 1212, BangladeshDepartment of Pharmacy, East West University, Dhaka 1212, BangladeshDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Dhaka, Dhaka 1000, BangladeshSchool of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067, IndiaSchool of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067, IndiaPharmaceutical Research Division, BCSIR Dhaka Laboratories, Bangladesh Council of Scientific and Industrial Research (BCSIR), Dhaka 1205, BangladeshDepartment of Pharmacy, East West University, Dhaka 1212, BangladeshDepartment of Pharmacy, East West University, Dhaka 1212, BangladeshDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Dhaka, Dhaka 1000, Bangladesh<i>Clitoria ternatea</i> L. (CT) is a perennial herbaceous plant with deep blue flowers native to tropical Asia. This work explores the endometrial pain (EP) regulation of CT flower through a multifaceted approach. Phytochemical screening unveiled the presence of alkaloids, steroids, flavonoids, glycosides, and tannins in CT flower methanolic extract (ME). In the in vitro membrane stabilizing experiment, the ME demonstrated 91.47% suppression of heat-induced hemolysis. Upon carrageenan-induced paw edema assay conducted on male Swiss albino mice at doses of 200 mg/kg and 400 mg/kg, 65.28% and 81.89% inhibition rates, respectively, of paw edema were reported. For the same doses, upon acetic acid-induced-writhing assay, 75.6% and 76.78% inhibition rates, respectively, were observed. For network pharmacology analyses, a protein–protein interaction network was constructed for 92 overlapping gene targets of CT and EP, followed by GO and KEGG pathway enrichment analyses. Network pharmacology-based investigation identified the anti-EP activity of CT to be mostly regulated by the proteins SRC homology, ESR1, and PI3KR1. Physicochemical, pharmacokinetic, and toxicity property predictions for the compounds with stable ligand–target interactions and a molecular dynamics simulation for the highest interacting complex further validated these findings. This work affirmed the anti-EP role of CT flower against EP, suggesting a probable molecular mechanism involved.https://www.mdpi.com/2075-1729/14/11/1473<i>Clitoria ternatea</i>GO pathwayKEGG pathwaynetwork pharmacologymolecular dockingmolecular dynamics simulation |
| spellingShingle | Najneen Ahmed Nazifa Tabassum Parisa Tamannur Rashid Basrat Jahan Deea Fahmida Tasnim Richi Anshuman Chandra Shilpi Agarwal Saima Mollick Kaushik Zaman Dipto Sadia Afrin Mim Safaet Alam <i>Clitoria ternatea</i> L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Studies Life <i>Clitoria ternatea</i> GO pathway KEGG pathway network pharmacology molecular docking molecular dynamics simulation |
| title | <i>Clitoria ternatea</i> L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Studies |
| title_full | <i>Clitoria ternatea</i> L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Studies |
| title_fullStr | <i>Clitoria ternatea</i> L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Studies |
| title_full_unstemmed | <i>Clitoria ternatea</i> L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Studies |
| title_short | <i>Clitoria ternatea</i> L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Studies |
| title_sort | i clitoria ternatea i l butterfly pea flower against endometrial pain integrating preliminary in vivo and in vitro experimentations supported by network pharmacology molecular docking and molecular dynamics simulation studies |
| topic | <i>Clitoria ternatea</i> GO pathway KEGG pathway network pharmacology molecular docking molecular dynamics simulation |
| url | https://www.mdpi.com/2075-1729/14/11/1473 |
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