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Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies

To restore the integrity of the skin and subcutaneous tissue, the wound healing process involves a complex series of well-orchestrated biochemical and cellular events. Due to the existence of various active components, accessibility and few side effects, some plant extracts and their phytoconstituen...

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Main Authors: Roney, Miah, Issahaku, Abdul Rashid, Govinden, Usha, Ahmad Mahfuz, Gazali, Mohd Fadhlizil Fasihi, Mohd Aluwi, Normaiza, Zamri
Format: Article
Language:English
English
Published: Taylor & Francis 2023
Subjects:
HD28 Management. Industrial Management
QD Chemistry
Online Access:http://umpir.ump.edu.my/id/eprint/39240/1/Abstract%20-%20Diabetic%20wound%20healing%20of%20aloe%20vera%20major%20phytoconstituents%20through%20TGF-b1%20suppression.pdf
http://umpir.ump.edu.my/id/eprint/39240/2/Diabetic%20wound%20healing%20of%20aloe%20vera%20major%20phytoconstituents%20through%20TGF-b1%20suppression.pdf
http://umpir.ump.edu.my/id/eprint/39240/
https://doi.org/10.1080/07391102.2023.2279280
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spelling my.ump.umpir.392402023-11-10T01:01:45Z http://umpir.ump.edu.my/id/eprint/39240/ Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies Roney, Miah Issahaku, Abdul Rashid Govinden, Usha Ahmad Mahfuz, Gazali Mohd Fadhlizil Fasihi, Mohd Aluwi Normaiza, Zamri HD28 Management. Industrial Management QD Chemistry To restore the integrity of the skin and subcutaneous tissue, the wound healing process involves a complex series of well-orchestrated biochemical and cellular events. Due to the existence of various active components, accessibility and few side effects, some plant extracts and their phytoconstituents are recognised as viable options for wound healing agents. To find possible inhibitors of diabetic wound healing, four main constituents of aloe vera were identified from the literature. TGF-b1 and the compounds were studied using molecular docking to see how they interacted with the active site of target protein (PDB ID: 6B8Y). The pharmacokinetics investigation of the aloe emodin with the highest dock score complied with all the Lipinski’s rule of five and pharmacokinetics criteria. Conformational change in the docked complex of Aloe emodin was investigated with the Amber simulation software, via a molecular dynamic (MD) simulation. The MD simulations of aloe emodin bound to TGF-b1 showed the significant structural rotations and twists occurring from 0 to 200 ns. The estimate of the aloe emodin-TGF-b1 complex’s binding free energy has also been done using MM-PBSA/GBSA techniques. Additionally, aloe emodin has a wide range of enzymatic activities since their probability active (Pa) values is >0.700. ‘Aloe emodin’, an active extract of aloe vera, has been identified as the key chemical in the current investigation that can inhibit diabetic wound healing. Both in-vitro and in-vivo experiments will be used in a wet lab to confirm the current computational findings. Taylor & Francis 2023 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/39240/1/Abstract%20-%20Diabetic%20wound%20healing%20of%20aloe%20vera%20major%20phytoconstituents%20through%20TGF-b1%20suppression.pdf pdf en http://umpir.ump.edu.my/id/eprint/39240/2/Diabetic%20wound%20healing%20of%20aloe%20vera%20major%20phytoconstituents%20through%20TGF-b1%20suppression.pdf Roney, Miah and Issahaku, Abdul Rashid and Govinden, Usha and Ahmad Mahfuz, Gazali and Mohd Fadhlizil Fasihi, Mohd Aluwi and Normaiza, Zamri (2023) Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies. Journal of Biomolecular Structure and Dynamics, Published online. ISSN 0739-1102. (In Press / Online First) (In Press / Online First) https://doi.org/10.1080/07391102.2023.2279280 10.1080/07391102.2023.2279280
institution Universiti Malaysia Pahang Al-Sultan Abdullah
building UMPSA Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Pahang Al-Sultan Abdullah
content_source UMPSA Institutional Repository
url_provider http://umpir.ump.edu.my/
language English
English
topic HD28 Management. Industrial Management
QD Chemistry
spellingShingle HD28 Management. Industrial Management
QD Chemistry
Roney, Miah
Issahaku, Abdul Rashid
Govinden, Usha
Ahmad Mahfuz, Gazali
Mohd Fadhlizil Fasihi, Mohd Aluwi
Normaiza, Zamri
Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
description To restore the integrity of the skin and subcutaneous tissue, the wound healing process involves a complex series of well-orchestrated biochemical and cellular events. Due to the existence of various active components, accessibility and few side effects, some plant extracts and their phytoconstituents are recognised as viable options for wound healing agents. To find possible inhibitors of diabetic wound healing, four main constituents of aloe vera were identified from the literature. TGF-b1 and the compounds were studied using molecular docking to see how they interacted with the active site of target protein (PDB ID: 6B8Y). The pharmacokinetics investigation of the aloe emodin with the highest dock score complied with all the Lipinski’s rule of five and pharmacokinetics criteria. Conformational change in the docked complex of Aloe emodin was investigated with the Amber simulation software, via a molecular dynamic (MD) simulation. The MD simulations of aloe emodin bound to TGF-b1 showed the significant structural rotations and twists occurring from 0 to 200 ns. The estimate of the aloe emodin-TGF-b1 complex’s binding free energy has also been done using MM-PBSA/GBSA techniques. Additionally, aloe emodin has a wide range of enzymatic activities since their probability active (Pa) values is >0.700. ‘Aloe emodin’, an active extract of aloe vera, has been identified as the key chemical in the current investigation that can inhibit diabetic wound healing. Both in-vitro and in-vivo experiments will be used in a wet lab to confirm the current computational findings.
format Article
author Roney, Miah
Issahaku, Abdul Rashid
Govinden, Usha
Ahmad Mahfuz, Gazali
Mohd Fadhlizil Fasihi, Mohd Aluwi
Normaiza, Zamri
author_facet Roney, Miah
Issahaku, Abdul Rashid
Govinden, Usha
Ahmad Mahfuz, Gazali
Mohd Fadhlizil Fasihi, Mohd Aluwi
Normaiza, Zamri
author_sort Roney, Miah
title Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
title_short Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
title_full Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
title_fullStr Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
title_full_unstemmed Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
title_sort diabetic wound healing of aloe vera major phytoconstituents through tgf-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
publisher Taylor & Francis
publishDate 2023
url http://umpir.ump.edu.my/id/eprint/39240/1/Abstract%20-%20Diabetic%20wound%20healing%20of%20aloe%20vera%20major%20phytoconstituents%20through%20TGF-b1%20suppression.pdf
http://umpir.ump.edu.my/id/eprint/39240/2/Diabetic%20wound%20healing%20of%20aloe%20vera%20major%20phytoconstituents%20through%20TGF-b1%20suppression.pdf
http://umpir.ump.edu.my/id/eprint/39240/
https://doi.org/10.1080/07391102.2023.2279280
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score 13.235362

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