(Salen)Mn(III) Compound as a Nonpeptidyl (Salen)Mn(III) Compound as a Nonpeptidyl mimic of Catalase mimic of Catalase Catalase 2H 2 O 2 2H 2 O + O 2 N O N O Mn R R X X Y Y Cl An incomplete list of possible treatment applications: Alzheimer’s disease Stroke Heart disease Aging Cancer (reduction of the side effects, allowing higher drug doses to be administered) Substituents change enzymatic activity: Substituents change enzymatic activity: the biomimetic can be tuned structurally and electronically the biomimetic can be tuned structurally and electronically Intelligent design of Intelligent design of Biomimetics (Synzymes): Biomimetics (Synzymes):
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(Salen)Mn(III) Compound as a Nonpeptidyl mimic of Catalase Catalase 2H 2 O 2 2H 2 O + O 2 An incomplete list of possible treatment applications: Alzheimer’s.
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(Salen)Mn(III) Compound as a Nonpeptidyl mimic of (Salen)Mn(III) Compound as a Nonpeptidyl mimic of CatalaseCatalase
Catalase2H2O2 2H2O + O2
N
O
N
O
Mn
RR
X X
Y Y
Cl
An incomplete list of possible treatment applications:Alzheimer’s diseaseStrokeHeart diseaseAgingCancer (reduction of the side effects, allowing higher drug doses to be administered)
Substituents change enzymatic activity:Substituents change enzymatic activity:the biomimetic can be tuned structurally and electronically the biomimetic can be tuned structurally and electronically
Intelligent design of Biomimetics (Synzymes):Intelligent design of Biomimetics (Synzymes):
RASGAP
GTP
~ 40 ÅQM part: 45 atoms MM part: 1608 atomscollected in 483 EFs
2.0
2.5
3.0
3.5
02468
10121416182022242628303234
1.82.0
2.22.4
2.62.8
3.0 3.2 3.4 3.63.8
Potential energy surface for the GTP hydrolysis for the RAS/GAP complex model (calculated at the B3LYP/4-31G*/3-21G level)
E(k
cal/
mo
l)
R[O(W)-P]
R[P-O(P)]
Reactionpath
Characterization of Ping-Pong Mechanism for Characterization of Ping-Pong Mechanism for Dismutation of HDismutation of H22OO22 MoleculeMolecule by (Salen)Mn(III)by (Salen)Mn(III)
Mechanism-Based Structural Tuning of Catalase Activity Mechanism-Based Structural Tuning of Catalase Activity of Salen-Manganese Complexes for R=OMe substituted of Salen-Manganese Complexes for R=OMe substituted