In Silico Pharmacokinetics and Molecular Docking of Novel Bioactive Compound (11-Methoxy-2-Methyltridecane-4-Ol) for Inhibiting Carbohydrates Hydrolyzing Enzyme

Abstract

The inhibition of α-amylase enzyme involved in the digestion of carbohydrates can significantly reduce the post prandial hyperglycemia. The bioactive compound, 11-methoxy-2-methyltridecane- 4-ol extracted from marine macro alga Gracilaria edulis showed antidiabetic activity. In the present study, in silico pharmacokinetics and molecular interaction properties of novel bioactive compound 11-methoxy-2-methyltridecane-4-ol for inhibiting α-amylase enzyme activity in carbohydrates digestion is investigated and reported. The ADME properties of bioactive compound and its absorption such as solubility (-3.151 log mol/L), Caco-2 permeability (1.73 log papp in 10-6 cm/s), intestinal absorption (96.127 % absorbed), skin permeability (- 1.986 log kp) were evaluated. The distribution of VDss (-0.025 log L/kg), fraction unbound (0.322 FU), BBB permeability (0.556 BB), CNS permeability (-1.763 PS) and the Excretion of Total clearance is 0.67 log ml/min/kg were also proved. The metabolic changes of the compound 11-methoxy-2-methyltridecane-4-ol are not observed. With regard to toxicity of the bioactive compound observed concentration is as follows, in max tolerated dose of 0.343 log mg/kg/day, in oral rat acute toxicity (LD50) 1.526 mol/kg, in oral rat chronic toxicity (LOAEL) (1.972 log mg/kg_bw/day), in T. pyriformis toxicity, 1.839 log ug/L, and in minnow toxicity 1.225 log nM. The molecular interaction properties predicted on the biding energy of this compound is -5.56 kcal/ mol and the H-bond interaction of the amino acid is ILE 235 and HIS 101. Results of present study on 11-methoxy-2-methyltridecane-4-ol suggest that it could be developed as a novel α-amylase inhibitor for the treatment of diabetes mellitus.