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Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from Tradescantia pallida Leaves
Diabetes is a chronic disease that leads to abnormal carbohydrate digestion and hyperglycemia. The long-term use of marketed drugs results in secondary infections and side effects that demand safe and natural substitutes for synthetic drugs. The objective of this study is to evaluate the antidiabeti...
Autores principales: | , , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9783651/ https://www.ncbi.nlm.nih.gov/pubmed/36559071 http://dx.doi.org/10.3390/pharmaceutics14122578 |
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author | Imtiaz, Fariha Islam, Muhammad Saeed, Hamid Ahmed, Abrar Hashmi, Furqan Khurshid Khan, Kashif Maqbool Dar, Umair Ikram Ullah, Kalim Rana, Sibghat Mansoor Saleem, Bushra Yasmeen, Anam Ahmad, Aneeba Hussain, Hafiza Arbab Afzal, Atika Shahid, Kashmala |
author_facet | Imtiaz, Fariha Islam, Muhammad Saeed, Hamid Ahmed, Abrar Hashmi, Furqan Khurshid Khan, Kashif Maqbool Dar, Umair Ikram Ullah, Kalim Rana, Sibghat Mansoor Saleem, Bushra Yasmeen, Anam Ahmad, Aneeba Hussain, Hafiza Arbab Afzal, Atika Shahid, Kashmala |
author_sort | Imtiaz, Fariha |
collection | PubMed |
description | Diabetes is a chronic disease that leads to abnormal carbohydrate digestion and hyperglycemia. The long-term use of marketed drugs results in secondary infections and side effects that demand safe and natural substitutes for synthetic drugs. The objective of this study is to evaluate the antidiabetic potential of compounds from the leaves of Tradescantia pallida. Thirteen phenolic compounds were identified from the ethyl acetate fraction of leaves of Tradescantia pallida using liquid chromatography-mass spectrometry. The compounds were then studied for the type of interactions between polyphenols and human α-glucosidase protein using molecular docking analysis. Prime Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) calculations were performed to measure the binding free energies responsible for the formation of ligand–protein complexes. The compounds were further investigated for the thermodynamic constraints under a specified biological environment using molecular dynamic simulations. The flexibility of the ligand–protein systems was verified by Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF) and molecular interactions. The results authenticated the antidiabetic potential of polyphenols identified from the leaves of Tradescantia pallida. Our investigations could be helpful in the design of safe antidiabetic agents, but further in vitro and in vivo investigations are required. |
format | Online Article Text |
id | pubmed-9783651 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-97836512022-12-24 Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from Tradescantia pallida Leaves Imtiaz, Fariha Islam, Muhammad Saeed, Hamid Ahmed, Abrar Hashmi, Furqan Khurshid Khan, Kashif Maqbool Dar, Umair Ikram Ullah, Kalim Rana, Sibghat Mansoor Saleem, Bushra Yasmeen, Anam Ahmad, Aneeba Hussain, Hafiza Arbab Afzal, Atika Shahid, Kashmala Pharmaceutics Article Diabetes is a chronic disease that leads to abnormal carbohydrate digestion and hyperglycemia. The long-term use of marketed drugs results in secondary infections and side effects that demand safe and natural substitutes for synthetic drugs. The objective of this study is to evaluate the antidiabetic potential of compounds from the leaves of Tradescantia pallida. Thirteen phenolic compounds were identified from the ethyl acetate fraction of leaves of Tradescantia pallida using liquid chromatography-mass spectrometry. The compounds were then studied for the type of interactions between polyphenols and human α-glucosidase protein using molecular docking analysis. Prime Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) calculations were performed to measure the binding free energies responsible for the formation of ligand–protein complexes. The compounds were further investigated for the thermodynamic constraints under a specified biological environment using molecular dynamic simulations. The flexibility of the ligand–protein systems was verified by Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF) and molecular interactions. The results authenticated the antidiabetic potential of polyphenols identified from the leaves of Tradescantia pallida. Our investigations could be helpful in the design of safe antidiabetic agents, but further in vitro and in vivo investigations are required. MDPI 2022-11-23 /pmc/articles/PMC9783651/ /pubmed/36559071 http://dx.doi.org/10.3390/pharmaceutics14122578 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Imtiaz, Fariha Islam, Muhammad Saeed, Hamid Ahmed, Abrar Hashmi, Furqan Khurshid Khan, Kashif Maqbool Dar, Umair Ikram Ullah, Kalim Rana, Sibghat Mansoor Saleem, Bushra Yasmeen, Anam Ahmad, Aneeba Hussain, Hafiza Arbab Afzal, Atika Shahid, Kashmala Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from Tradescantia pallida Leaves |
title | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from Tradescantia pallida Leaves |
title_full | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from Tradescantia pallida Leaves |
title_fullStr | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from Tradescantia pallida Leaves |
title_full_unstemmed | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from Tradescantia pallida Leaves |
title_short | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from Tradescantia pallida Leaves |
title_sort | prediction of α-glucosidase inhibitory activity of lc-esi-tq-ms/ms-identified compounds from tradescantia pallida leaves |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9783651/ https://www.ncbi.nlm.nih.gov/pubmed/36559071 http://dx.doi.org/10.3390/pharmaceutics14122578 |
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