Bio-active components of Melaleuca alternifolia, Rosmarinus officinalis, Boswellia serrata essential oil as anti-diabetic therapeutics targeting α-amylase : In vitro α-amylase inhibition, antioxidant, binding interaction, and docking studies of predominant compounds

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dc.contributor.authorSharma, Arun Dev
dc.contributor.authorChauhan, Amrita
dc.contributor.authorKaur, Inderjeet
dc.date.accessioned2024-07-10T15:44:08Z
dc.date.available2024-07-10T10:27:09Z
dc.date.available2024-07-10T15:44:08Z
dc.date.issued2024-07-10
dc.description.abstractTea tree essential oil (TEO), Rosemary Essential Oil (REO), and Guggul essential oil (GEO) (EOs) are priceless essential oils that have been linked to several biological activities, including antibacterial, antifungal, immunomodulatory, anticancer, and anti-inflammatory effects. α-amylase inhibition is a hopeful curative target against type-2 diabetes as it can downgrade fierce digestion and absorption of carbohydrates into absorbable monosaccharides. The purpose of the study is in silico molecular docking of principal components of TEO, REO, and GEO followed by in vitro validation of inhibition of α-amylase activity. For docking Cb-dock2 tool was utilized. Ligand-Protein 2-D interactions were also studied. From the perspective of human health, in silico ADMET pharmacoinformatic features (Physicochemical, Lipophilicity, Medicinal Chemistry, Druglikeness, Absorption, Water Solubility, Distribution, Metabolism, Pharmacokinetics, Excretion) have prospected. Using α-amylase, wet lab validation was carried out. 2, 2-Diphenyl-1-picryl hydrazyl (DPPH) radical inhibition assay was conducted to ascertain the antioxidant role of all EOs. Docking investigation demonstrated the effective binding of all the ligands with the α-amylase. The interaction results imply that the enzyme-ligand complexes form hydrogen, hydrophobic, and other interactions. In silico ADMET examination disclosed that all the ligand molecules have no toxic effect and acceptable absorption, as well. Further, TEO, REO, and GEO have dose-dependent inhibitory action against α-amylase. All EOs depicted good antioxidant potential. Kinetic analysis revealed that TEO, REO, and GEO competitively inhibited α-amylase. It was concluded that these substances can function as model molecules for the synthesis of novel anti-diabetic substances.
dc.identifier.issn1314-6246
dc.identifier.urihttps://doi.uni-plovdiv.bg/handle/store/199.2
dc.language.isoen
dc.publisherPlovdiv University Press “Paisii Hilendarski”
dc.subjectα-amylase
dc.subjectdiabetes
dc.subjectessential oil
dc.subjectmolecular docking
dc.subjectAcarbose
dc.titleBio-active components of Melaleuca alternifolia, Rosmarinus officinalis, Boswellia serrata essential oil as anti-diabetic therapeutics targeting α-amylase : In vitro α-amylase inhibition, antioxidant, binding interaction, and docking studies of predominant compounds
dc.typeArticle
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