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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...

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Autores principales: 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.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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.
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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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