Mechanistic Pathway on Human Î±-Glucosidase Maltase-Glucoamylase Unveiled by QM/MM Calculations.

J Phys Chem B. 2018 Apr 12;122(14):3889-3899. doi:10.1021/acs.jpcb.8b01321. Epub 2018 Mar 28

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. Both individual mechanistic steps of the reaction are exoergonic. These structural results may serve as the basis for the design of transition state analogue inhibitors that specifically target the intestinal NtMGAM catalytic domain, thus delaying the production of glucose in diabetic and obese patients.

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Mechanistic Pathway on Human Î±-Glucosidase Maltase-Glucoamylase Unveiled by QM/MM Calculations.

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