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Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii
In recent years, novel strategies to control insects have been based on protease inhibitors (PIs). In this regard, molecular docking and molecular dynamics simulations have been extensively used to investigate insect gut proteases and the interactions of PIs for the development of resistance against...
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/PMC9657120/ https://www.ncbi.nlm.nih.gov/pubmed/36361586 http://dx.doi.org/10.3390/ijms232112791 |
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author | Shamkh, Israa M. Al-Majidi, Mohammed Shntaif, Ahmed Hassen Deng Kai, Peter Tan Nh-Pham, Ngoc Rahman, Ishrat Hamza, Dalia Khan, Mohammad Shahbaz Elsharayidi, Maii S. Salah, Eman T. Haikal, Abdullah Omoniyi, Modupe Akintomiwa Abdalrahman, Mahmoud A. Karpinski, Tomasz M. |
author_facet | Shamkh, Israa M. Al-Majidi, Mohammed Shntaif, Ahmed Hassen Deng Kai, Peter Tan Nh-Pham, Ngoc Rahman, Ishrat Hamza, Dalia Khan, Mohammad Shahbaz Elsharayidi, Maii S. Salah, Eman T. Haikal, Abdullah Omoniyi, Modupe Akintomiwa Abdalrahman, Mahmoud A. Karpinski, Tomasz M. |
author_sort | Shamkh, Israa M. |
collection | PubMed |
description | In recent years, novel strategies to control insects have been based on protease inhibitors (PIs). In this regard, molecular docking and molecular dynamics simulations have been extensively used to investigate insect gut proteases and the interactions of PIs for the development of resistance against insects. We, herein, report an in silico study of (disodium 5′-inosinate and petunidin 3-glucoside), (calcium 5′-guanylate and chlorogenic acid), chlorogenic acid alone, (kaempferol-3,7-di-O-glucoside with hyperoside and delphinidin 3-glucoside), and (myricetin 3′-glucoside and hyperoside) as potential inhibitors of acetylcholinesterase receptors, actin, α-tubulin, arginine kinase, and histone receptor III subtypes, respectively. The study demonstrated that the inhibitors are capable of forming stable complexes with the corresponding proteins while also showing great potential for inhibitory activity in the proposed protein-inhibitor combinations. |
format | Online Article Text |
id | pubmed-9657120 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-96571202022-11-15 Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii Shamkh, Israa M. Al-Majidi, Mohammed Shntaif, Ahmed Hassen Deng Kai, Peter Tan Nh-Pham, Ngoc Rahman, Ishrat Hamza, Dalia Khan, Mohammad Shahbaz Elsharayidi, Maii S. Salah, Eman T. Haikal, Abdullah Omoniyi, Modupe Akintomiwa Abdalrahman, Mahmoud A. Karpinski, Tomasz M. Int J Mol Sci Article In recent years, novel strategies to control insects have been based on protease inhibitors (PIs). In this regard, molecular docking and molecular dynamics simulations have been extensively used to investigate insect gut proteases and the interactions of PIs for the development of resistance against insects. We, herein, report an in silico study of (disodium 5′-inosinate and petunidin 3-glucoside), (calcium 5′-guanylate and chlorogenic acid), chlorogenic acid alone, (kaempferol-3,7-di-O-glucoside with hyperoside and delphinidin 3-glucoside), and (myricetin 3′-glucoside and hyperoside) as potential inhibitors of acetylcholinesterase receptors, actin, α-tubulin, arginine kinase, and histone receptor III subtypes, respectively. The study demonstrated that the inhibitors are capable of forming stable complexes with the corresponding proteins while also showing great potential for inhibitory activity in the proposed protein-inhibitor combinations. MDPI 2022-10-24 /pmc/articles/PMC9657120/ /pubmed/36361586 http://dx.doi.org/10.3390/ijms232112791 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 Shamkh, Israa M. Al-Majidi, Mohammed Shntaif, Ahmed Hassen Deng Kai, Peter Tan Nh-Pham, Ngoc Rahman, Ishrat Hamza, Dalia Khan, Mohammad Shahbaz Elsharayidi, Maii S. Salah, Eman T. Haikal, Abdullah Omoniyi, Modupe Akintomiwa Abdalrahman, Mahmoud A. Karpinski, Tomasz M. Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii |
title | Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii |
title_full | Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii |
title_fullStr | Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii |
title_full_unstemmed | Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii |
title_short | Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii |
title_sort | nontoxic and naturally occurring active compounds as potential inhibitors of biological targets in liriomyza trifolii |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9657120/ https://www.ncbi.nlm.nih.gov/pubmed/36361586 http://dx.doi.org/10.3390/ijms232112791 |
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