Identification of α-Glucosidase Inhibitors from <i>Scutellaria edelbergii</i>: ESI-LC-MS and Computational Approach
The recent study investigated the in vitro anti-diabetic impact of the crude extract (MeOH) and subfractions ethyl acetate (EtOAc); chloroform; n-butanol; n-hexane; and aqueous fraction of <i>S. edelbergii</i> and processed the active EtOAc fraction for the identification of chemical con...
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MDPI AG
2022-02-01
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| Online Access: | https://www.mdpi.com/1420-3049/27/4/1322 |
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| author | Muddaser Shah Hazir Rahman Ajmal Khan Shabana Bibi Obaid Ullah Saeed Ullah Najeeb Ur Rehman Waheed Murad Ahmed Al-Harrasi |
| author_facet | Muddaser Shah Hazir Rahman Ajmal Khan Shabana Bibi Obaid Ullah Saeed Ullah Najeeb Ur Rehman Waheed Murad Ahmed Al-Harrasi |
| author_sort | Muddaser Shah |
| collection | DOAJ |
| description | The recent study investigated the in vitro anti-diabetic impact of the crude extract (MeOH) and subfractions ethyl acetate (EtOAc); chloroform; n-butanol; n-hexane; and aqueous fraction of <i>S. edelbergii</i> and processed the active EtOAc fraction for the identification of chemical constituents for the first time via ESI-LC-MS analysis through positive ionization mode (PIM) and negative ionization mode (NIM); the identified compounds were further validated through computational analysis via standard approaches. The crude extract and subfractions presented appreciable activity against the α-glucosidase inhibitory assay. However, the EtOAc fraction with IC<sub>50</sub> = 0.14 ± 0.06 µg/mL revealed the maximum potential among the fractions used, followed by the MeOH and n-hexane extract with IC<sub>50</sub> = 1.47 ± 0.14 and 2.18 ± 0.30 µg/mL, respectively. Moreover, the acarbose showed an IC<sub>50</sub> = 377.26 ± 1.20 µg/ mL whereas the least inhibition was observed for the chloroform fraction, with an IC<sub>50</sub> = 23.97 ± 0.14 µg/mL. Due to the significance of the EtOAc fraction, when profiled for its chemical constituents, it presented 16 compounds among which the flavonoid class was dominant, and offered eight compounds, of which six were identified in NIM, and two compounds in PIM. Moreover, five terpenoids were identified—three and two in NIM and PIM, respectively—as well as two alkaloids, both of which were detected in PIM. The EtOAc fraction also contained one phenol that was noticed in PIM. The detected flavonoids, terpenoids, alkaloids, and phenols are well-known for their diverse biomedical applications. The potent EtOAc fraction was submitted to computational analysis for further validation of α-glucosidase significance to profile the responsible compounds. The pharmacokinetic estimations and protein-ligand molecular docking results with the support of molecular dynamic simulation trajectories at 100 ns suggested that two bioactive compounds—dihydrocatalpol and leucosceptoside A—from the EtOAc fraction presented excellent drug-like properties and stable conformations; hence, these bioactive compounds could be potential inhibitors of alpha-glucosidase enzyme based on intermolecular interactions with significant residues, docking score, and binding free energy estimation. The stated findings reflect that <i>S. edelbergii</i> is a rich source of bioactive compounds offering potential cures for diabetes mellitus; in particular, dihydrocatalpol and leucosceptoside A could be excellent therapeutic options for the progress of novel drugs to overcome diabetes mellitus. |
| first_indexed | 2024-03-09T21:21:15Z |
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| language | English |
| last_indexed | 2024-03-09T21:21:15Z |
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| spelling | doaj.art-e2935263c6134194ae5ebfddd6401c242023-11-23T21:22:11ZengMDPI AGMolecules1420-30492022-02-01274132210.3390/molecules27041322Identification of α-Glucosidase Inhibitors from <i>Scutellaria edelbergii</i>: ESI-LC-MS and Computational ApproachMuddaser Shah0Hazir Rahman1Ajmal Khan2Shabana Bibi3Obaid Ullah4Saeed Ullah5Najeeb Ur Rehman6Waheed Murad7Ahmed Al-Harrasi8Department of Botany, Abdul Wali Khan University Mardan, Mardan 23200, PakistanDepartment of Microbiology, Abdul Wali Khan University Mardan, Mardan 23200, PakistanNatural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, OmanYunnan Herbal Laboratory, College of Ecology and Environmental Sciences, Yunnan University, Kunming 650091, ChinaNatural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, OmanNatural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, OmanNatural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, OmanDepartment of Botany, Abdul Wali Khan University Mardan, Mardan 23200, PakistanNatural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, OmanThe recent study investigated the in vitro anti-diabetic impact of the crude extract (MeOH) and subfractions ethyl acetate (EtOAc); chloroform; n-butanol; n-hexane; and aqueous fraction of <i>S. edelbergii</i> and processed the active EtOAc fraction for the identification of chemical constituents for the first time via ESI-LC-MS analysis through positive ionization mode (PIM) and negative ionization mode (NIM); the identified compounds were further validated through computational analysis via standard approaches. The crude extract and subfractions presented appreciable activity against the α-glucosidase inhibitory assay. However, the EtOAc fraction with IC<sub>50</sub> = 0.14 ± 0.06 µg/mL revealed the maximum potential among the fractions used, followed by the MeOH and n-hexane extract with IC<sub>50</sub> = 1.47 ± 0.14 and 2.18 ± 0.30 µg/mL, respectively. Moreover, the acarbose showed an IC<sub>50</sub> = 377.26 ± 1.20 µg/ mL whereas the least inhibition was observed for the chloroform fraction, with an IC<sub>50</sub> = 23.97 ± 0.14 µg/mL. Due to the significance of the EtOAc fraction, when profiled for its chemical constituents, it presented 16 compounds among which the flavonoid class was dominant, and offered eight compounds, of which six were identified in NIM, and two compounds in PIM. Moreover, five terpenoids were identified—three and two in NIM and PIM, respectively—as well as two alkaloids, both of which were detected in PIM. The EtOAc fraction also contained one phenol that was noticed in PIM. The detected flavonoids, terpenoids, alkaloids, and phenols are well-known for their diverse biomedical applications. The potent EtOAc fraction was submitted to computational analysis for further validation of α-glucosidase significance to profile the responsible compounds. The pharmacokinetic estimations and protein-ligand molecular docking results with the support of molecular dynamic simulation trajectories at 100 ns suggested that two bioactive compounds—dihydrocatalpol and leucosceptoside A—from the EtOAc fraction presented excellent drug-like properties and stable conformations; hence, these bioactive compounds could be potential inhibitors of alpha-glucosidase enzyme based on intermolecular interactions with significant residues, docking score, and binding free energy estimation. The stated findings reflect that <i>S. edelbergii</i> is a rich source of bioactive compounds offering potential cures for diabetes mellitus; in particular, dihydrocatalpol and leucosceptoside A could be excellent therapeutic options for the progress of novel drugs to overcome diabetes mellitus.https://www.mdpi.com/1420-3049/27/4/1322<i>S. edelbergii</i> Rech. fin-vitro diabeticESI-LC-MScomputational analysisintermolecular interactionsα-glucosidase |
| spellingShingle | Muddaser Shah Hazir Rahman Ajmal Khan Shabana Bibi Obaid Ullah Saeed Ullah Najeeb Ur Rehman Waheed Murad Ahmed Al-Harrasi Identification of α-Glucosidase Inhibitors from <i>Scutellaria edelbergii</i>: ESI-LC-MS and Computational Approach Molecules <i>S. edelbergii</i> Rech. f in-vitro diabetic ESI-LC-MS computational analysis intermolecular interactions α-glucosidase |
| title | Identification of α-Glucosidase Inhibitors from <i>Scutellaria edelbergii</i>: ESI-LC-MS and Computational Approach |
| title_full | Identification of α-Glucosidase Inhibitors from <i>Scutellaria edelbergii</i>: ESI-LC-MS and Computational Approach |
| title_fullStr | Identification of α-Glucosidase Inhibitors from <i>Scutellaria edelbergii</i>: ESI-LC-MS and Computational Approach |
| title_full_unstemmed | Identification of α-Glucosidase Inhibitors from <i>Scutellaria edelbergii</i>: ESI-LC-MS and Computational Approach |
| title_short | Identification of α-Glucosidase Inhibitors from <i>Scutellaria edelbergii</i>: ESI-LC-MS and Computational Approach |
| title_sort | identification of α glucosidase inhibitors from i scutellaria edelbergii i esi lc ms and computational approach |
| topic | <i>S. edelbergii</i> Rech. f in-vitro diabetic ESI-LC-MS computational analysis intermolecular interactions α-glucosidase |
| url | https://www.mdpi.com/1420-3049/27/4/1322 |
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