Cholesterol-lowering capability of monascus pigments based on DFT calculation
We presume that the hydroxy-acid forms of monascin and ankaflavin obtained through the catalytic hydrolysis of their γ-lactone rings have the same functional mechanism as statins.The hydrolytic activation barriers of lactone rings would influence their cholesterol-lowering capability,a ClusterContinuum Model including up to six explicit water molecules at B3LYP-D3(BJ)/6-31 l+G(d,p) level has been used to calculate the hydrolytic activation free energies (△G) of monascin,ankaflavin,rubropunctamine,rubropunctatin and three amino acids (threonine,leucine and glycine) derivatives of rubropunctatin.The order of the calculated data of △Gs agrees with the sequence of their practical cholesterol-lowering capability.The △G data indicate monascin and ankaflavin,the two yellow pigments,have distinct advantage in cholesterol-lowering capability.And the amino acid substitution would weaken the cholesterol-lowering capability of the monascus pigments.This suggests people to utilize monascin and ankaflavin and find or synthesis their analogues which could lower the cholesterol levels more effectively.
monascinankaflavincholesterol-lowering mechanismDFTactivation free energy
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