In-vitro antigout potential of Alstonia scholaris flower, characterization and prospective ligand-receptor interaction of bioactive lead compound
Gout is an arthropathic and inflammatory disease. The prevalence and incidence of such disease has risen in last decades. It is associated with life style thus it could be recognize as life style diseases. In the present study, the flower extract of Alstonia scholaris Linn R.Br., Flower was initiall...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-03-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023013002 |
| _version_ | 1797851856006807552 |
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| author | Kaneez Fatima Shaukat Khalid Kiran Qadeer Hina Yasin Hina Abrar Adeel Arsalan Rana Asif Hussain |
| author_facet | Kaneez Fatima Shaukat Khalid Kiran Qadeer Hina Yasin Hina Abrar Adeel Arsalan Rana Asif Hussain |
| author_sort | Kaneez Fatima |
| collection | DOAJ |
| description | Gout is an arthropathic and inflammatory disease. The prevalence and incidence of such disease has risen in last decades. It is associated with life style thus it could be recognize as life style diseases. In the present study, the flower extract of Alstonia scholaris Linn R.Br., Flower was initially subjected to extraction, isolation which leads to purification of pure eight compounds. All these compounds were identified using various spectroscopic techniques. In-vitro Xanthine oxidase inhibition activity was performed to determine the antigout potential of lead compounds. Compound 8 showed significant activity among all i.e. 14.7 ± 0.43 as compare to standard allopurinol 6.77 ± 0.26. Accordingly, in-silico studies using Autodock vina 4 showed the ligand-protein interaction of luteolin with 3AX7. The docking simulations showed significant binding pocket sites of respective proteins 3AX7 with the least binding energy −10.2 kcal/mol. Consequently, molecular docking simulations for 100ns indicated robust evidence with their conformational structural interaction which serve as active sites for Lead compound. Principal Component Analysis indicated first three PCs capture 23.8%, 39%, and 49% of structural variance in protein. Therefore compound 8 could be consider for potential drug design and development in gout therapy. |
| first_indexed | 2024-04-09T19:24:33Z |
| format | Article |
| id | doaj.art-774a66fdbed84ba0bf239c70187049b0 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-09T19:24:33Z |
| publishDate | 2023-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-774a66fdbed84ba0bf239c70187049b02023-04-05T08:20:44ZengElsevierHeliyon2405-84402023-03-0193e14093In-vitro antigout potential of Alstonia scholaris flower, characterization and prospective ligand-receptor interaction of bioactive lead compoundKaneez Fatima0Shaukat Khalid1Kiran Qadeer2Hina Yasin3Hina Abrar4Adeel Arsalan5Rana Asif Hussain6Department. of Pharmacognosy, Institute of Pharmaceutical Sciences, Jinnah Sindh Medical University, Karachi, Pakistan; Department. of Pharmacognosy, Baqai Institute of Pharmaceutical Sciences, Baqai Medical University, Karachi, Pakistan; Corresponding author. Department. of Pharmacognosy, Institute of Pharmaceutical Sciences, Jinnah Sindh Medical University, Karachi, Pakistan.Department. of Pharmacognosy, Baqai Institute of Pharmaceutical Sciences, Baqai Medical University, Karachi, PakistanDepartment. of Pharmaceutical Chemistry, Institute of Pharmaceutical Sciences, Jinnah Sindh Medical University, Karachi, PakistanDepartment. of Pharmacognosy, Faculty of Pharmacy, Dow University of Health Sciences, Karachi, PakistanDepartment. of Pharmacognosy, Faculty of Pharmacy, Dow University of Health Sciences, Karachi, PakistanCollege of Pharmacy, Ziauddin University, Karachi, PakistanDepartment. of Pharmacognosy, Baqai Institute of Pharmaceutical Sciences, Baqai Medical University, Karachi, PakistanGout is an arthropathic and inflammatory disease. The prevalence and incidence of such disease has risen in last decades. It is associated with life style thus it could be recognize as life style diseases. In the present study, the flower extract of Alstonia scholaris Linn R.Br., Flower was initially subjected to extraction, isolation which leads to purification of pure eight compounds. All these compounds were identified using various spectroscopic techniques. In-vitro Xanthine oxidase inhibition activity was performed to determine the antigout potential of lead compounds. Compound 8 showed significant activity among all i.e. 14.7 ± 0.43 as compare to standard allopurinol 6.77 ± 0.26. Accordingly, in-silico studies using Autodock vina 4 showed the ligand-protein interaction of luteolin with 3AX7. The docking simulations showed significant binding pocket sites of respective proteins 3AX7 with the least binding energy −10.2 kcal/mol. Consequently, molecular docking simulations for 100ns indicated robust evidence with their conformational structural interaction which serve as active sites for Lead compound. Principal Component Analysis indicated first three PCs capture 23.8%, 39%, and 49% of structural variance in protein. Therefore compound 8 could be consider for potential drug design and development in gout therapy.http://www.sciencedirect.com/science/article/pii/S2405844023013002Alsonia scholaris flowerNMRHREIMSXanthine oxidase enzymeMolecular docking simulations |
| spellingShingle | Kaneez Fatima Shaukat Khalid Kiran Qadeer Hina Yasin Hina Abrar Adeel Arsalan Rana Asif Hussain In-vitro antigout potential of Alstonia scholaris flower, characterization and prospective ligand-receptor interaction of bioactive lead compound Heliyon Alsonia scholaris flower NMR HREIMS Xanthine oxidase enzyme Molecular docking simulations |
| title | In-vitro antigout potential of Alstonia scholaris flower, characterization and prospective ligand-receptor interaction of bioactive lead compound |
| title_full | In-vitro antigout potential of Alstonia scholaris flower, characterization and prospective ligand-receptor interaction of bioactive lead compound |
| title_fullStr | In-vitro antigout potential of Alstonia scholaris flower, characterization and prospective ligand-receptor interaction of bioactive lead compound |
| title_full_unstemmed | In-vitro antigout potential of Alstonia scholaris flower, characterization and prospective ligand-receptor interaction of bioactive lead compound |
| title_short | In-vitro antigout potential of Alstonia scholaris flower, characterization and prospective ligand-receptor interaction of bioactive lead compound |
| title_sort | in vitro antigout potential of alstonia scholaris flower characterization and prospective ligand receptor interaction of bioactive lead compound |
| topic | Alsonia scholaris flower NMR HREIMS Xanthine oxidase enzyme Molecular docking simulations |
| url | http://www.sciencedirect.com/science/article/pii/S2405844023013002 |
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