Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> 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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Pharmaceutics |
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| Online Access: | https://www.mdpi.com/1999-4923/14/12/2578 |
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| author | Fariha Imtiaz Muhammad Islam Hamid Saeed Abrar Ahmed Furqan Khurshid Hashmi Kashif Maqbool Khan Umair Ikram Dar Kalim Ullah Sibghat Mansoor Rana Bushra Saleem Anam Yasmeen Aneeba Ahmad Hafiza Arbab Hussain Atika Afzal Kashmala Shahid |
| author_facet | Fariha Imtiaz Muhammad Islam Hamid Saeed Abrar Ahmed Furqan Khurshid Hashmi Kashif Maqbool Khan Umair Ikram Dar Kalim Ullah Sibghat Mansoor Rana Bushra Saleem Anam Yasmeen Aneeba Ahmad Hafiza Arbab Hussain Atika Afzal Kashmala Shahid |
| author_sort | Fariha Imtiaz |
| collection | DOAJ |
| 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 <i>Tradescantia pallida</i>. Thirteen phenolic compounds were identified from the ethyl acetate fraction of leaves of <i>Tradescantia pallida</i> 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 <i>Tradescantia pallida</i>. Our investigations could be helpful in the design of safe antidiabetic agents, but further in vitro and in vivo investigations are required. |
| first_indexed | 2024-03-09T15:58:36Z |
| format | Article |
| id | doaj.art-aaf0173cb57048e1a60cb745bfda2a63 |
| institution | Directory Open Access Journal |
| issn | 1999-4923 |
| language | English |
| last_indexed | 2024-03-09T15:58:36Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Pharmaceutics |
| spelling | doaj.art-aaf0173cb57048e1a60cb745bfda2a632023-11-24T17:18:21ZengMDPI AGPharmaceutics1999-49232022-11-011412257810.3390/pharmaceutics14122578Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> LeavesFariha Imtiaz0Muhammad Islam1Hamid Saeed2Abrar Ahmed3Furqan Khurshid Hashmi4Kashif Maqbool Khan5Umair Ikram Dar6Kalim Ullah7Sibghat Mansoor Rana8Bushra Saleem9Anam Yasmeen10Aneeba Ahmad11Hafiza Arbab Hussain12Atika Afzal13Kashmala Shahid14Section of Pharmaceutical Chemistry, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanSection of Pharmaceutical Chemistry, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanSection of Pharmaceutics, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanSection of Pharmacognosy, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanSection of Pharmaceutics, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanInstitute of Pharmaceutical Sciences, University of Veterinary and Animal Sciences, Lahore 54000, PakistanDepartment of Pharmaceutical Sciences, Lahore College of Pharmaceutical Sciences, Punjab 54000, PakistanBahria Town International Hospitals Lahore, National Hospital & Medical Center, DHA, Bright International University, Lahore 54000, PakistanSection of Pharmaceutical Chemistry, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanSection of Pharmaceutical Chemistry, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanSection of Pharmaceutical Chemistry, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanSection of Pharmaceutics, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanSection of Pharmaceutical Chemistry, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanDepartment of Pharmacy, The University of Lahore, Lahore 54000, PakistanSection of Pharmaceutical Chemistry, Punjab University College of Pharmacy, Allama Iqbal Campus, University of the Punjab, Lahore 54000, PakistanDiabetes 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 <i>Tradescantia pallida</i>. Thirteen phenolic compounds were identified from the ethyl acetate fraction of leaves of <i>Tradescantia pallida</i> 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 <i>Tradescantia pallida</i>. Our investigations could be helpful in the design of safe antidiabetic agents, but further in vitro and in vivo investigations are required.https://www.mdpi.com/1999-4923/14/12/2578polyphenolsmedicinal planttargeting small molecules<i>Tradescantia pallida</i>α-glucosidasedocking studies |
| spellingShingle | Fariha Imtiaz Muhammad Islam Hamid Saeed Abrar Ahmed Furqan Khurshid Hashmi Kashif Maqbool Khan Umair Ikram Dar Kalim Ullah Sibghat Mansoor Rana Bushra Saleem Anam Yasmeen Aneeba Ahmad Hafiza Arbab Hussain Atika Afzal Kashmala Shahid Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> Leaves Pharmaceutics polyphenols medicinal plant targeting small molecules <i>Tradescantia pallida</i> α-glucosidase docking studies |
| title | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> Leaves |
| title_full | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> Leaves |
| title_fullStr | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> Leaves |
| title_full_unstemmed | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> Leaves |
| title_short | Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> Leaves |
| title_sort | prediction of α glucosidase inhibitory activity of lc esi tq ms ms identified compounds from i tradescantia pallida i leaves |
| topic | polyphenols medicinal plant targeting small molecules <i>Tradescantia pallida</i> α-glucosidase docking studies |
| url | https://www.mdpi.com/1999-4923/14/12/2578 |
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