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 predominan

Abstract

Tea tree essential oil (TEO) Rosemary Essential Oil (REO) and Guggul essential oil (GEO) (EOs) are a priceless essential oil that has 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 component of TEO, REO and GEO followed by and 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 antioxidant role of all EO’s. 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 has dose-dependent inhibitory action against α-amylase. All EO’s 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.

Keywords

• α-amylase
• diabetes
• essential oil
• molecular docking
• acarbose