“Molecular Docking Analysis Of Alpha-Terpineol Against Matrix Metalloproteinases”
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Abstract
Objectives: The process of wound healing is crucial and complex within the human body, involving various enzymes. Increased concentrations of matrix metalloproteinases (MMPs) at the wound site lead to slowdown in the healing process. Small bioactive compounds produced from natural sources can be used to down-regulate or inhibit these over expressed MMPs. Alpha-terpineol, a mono-terpenoid alcohol with a monocyclic structure, is present in vitex negundo linn leaf, pemus boldus leaf, cajeput oil, coriander oil, and pine oil. It exhibits diverse biological uses, serving as an antioxidant, anticancer, anticonvulsant, antiulcer, anti-inflammatory, antihypertensive, and anti-nonciceptive agent. The work aims to use molecular docking to understand how alpha-terpineol binds to MMPs.
Materials and Methods: The MMPs was obtained from RCSB database and the alpha-terpineol was obtained from Pubchem. The Auto Dock software was used to create a molecular docking of alpha-terpineol activity on MMPs. Alpha-Terpineol binds to MMPs receptors. Auto Dock Vina was used to examine the binding box-related files, including a PDBQT file and PYMOL software was then used to analyze the receptor and ligand PDBPT files.
Result: Docking tests revealed that alpha-terpineol has a great binding affinity for all four MMPs tested. MMPs 3, 8, and 12 had free binding energies of around -9.1, -10.5, and -9.7kcal/mol, respectively.
Conclusion: Therefore, alpha-terpineol can be employed to regulate the function of matrix metalloproteinases and facilitate the process of wound healing.
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