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Present research reports the molecular docking analysis of 2019-nCoV inhibition by antiviral compounds from marine natural resources. For this study, the structure of ligand (antiviral compound) and 2019-nCoV main protease (Mpro) was received from the databases of PubChem and Protein Data Bank (PDB), respectively. Molecular Docking was performed by Autodock version 4.2.6 software. Eight antiviral compounds identified showed inhibitory activities against novel 2019-nCoV protease. Of these compounds, Esculetin ethyl ester (-8.42 kcal/mol) from Marine Sponges Axinella cf. corrugata, has the strongest interaction with the protease enzyme of 2019-nCoV and it may be considered as an effective 2019-nCoV antiprotease drug. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]