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)
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Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Wound healing; aloe vera; docking; pharmacokinetics; MD simulation |
| Subjects: | H Social Sciences > HD Industries. Land use. Labor > HD28 Management. Industrial Management Q Science > QD Chemistry |
| Faculty/Division: | Faculty of Industrial Sciences And Technology Institute of Postgraduate Studies |
| Depositing User: | Miss Amelia Binti Hasan |
| Date Deposited: | 10 Nov 2023 01:01 |
| Last Modified: | 10 Nov 2023 01:01 |
| URI: | http://umpir.ump.edu.my/id/eprint/39240 |
| Download Statistic: | View Download Statistics |
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