1 / 14

(Salen)Mn(III) Compound as a Nonpeptidyl mimic of Catalase

Intelligent design of Biomimetics (Synzymes):. 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). Catalase. 2H 2 O 2. 2H 2 O + O 2.

thane
Download Presentation

(Salen)Mn(III) Compound as a Nonpeptidyl mimic of Catalase

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Intelligent design of Biomimetics (Synzymes): 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) Catalase 2H2O2 2H2O + O2 (Salen)Mn(III) Compound as a Nonpeptidyl mimic of Catalase Substituents change enzymatic activity: the biomimetic can be tuned structurally and electronically

  2. GTP RAS GAP

  3. QM part: 45 atoms MM part: 1608 atoms collected in 483 EFs ~ 40 Å

  4. Potential energy surface for the GTP hydrolysis for the RAS/GAP complex model (calculated at the B3LYP/4-31G*/3-21G level) DE(kcal/mol) Reaction path R[O(W)-Pg] R[Pg-O(Pb)]

  5. Characterization of Ping-Pong Mechanism for Dismutation of H2O2Moleculeby (Salen)Mn(III)

  6. Mechanism-Based Structural Tuning of Catalase Activity of Salen-Manganese Complexes for R=OMe substituted compound Abashkin, Burt Inorg. Chem., 2005; Abashkin, Burt Phys. Chem. B, 2004 Estimated computer resources needed for the exhaustive tuning : 50-60 (substituted biomimetics) x 200-400 (hours of large CPU) = YEARS Dramatic increase in computation power is needed to solve the problem

  7. Recognizer Recognizer Fluorescein Green Light Computational assistance in developing novel biological nanodevices: “Simple” Nanoprobe for detecting biowarfare reagents and genetic diseases. DNA/RNA Target Target Red light

  8. Practical development of Nanoprobe needs optimization of various elements: Target Recognizer Recognizer Fluorophores Linker Polyethylenglycol (PEG) tether Rod Computational support includes QM ( hundreds of atoms) and MM (thousands of atoms) calculations and/or complex QM/MM simulations Feasible only on a supercomputer

  9. Epidermal Growth Factor Receptor Pathway

  10. Dendrimers

  11. Large number of micro-environments with different properties Dendrimers

  12. Gold Nanoparticles

  13. Buckyball (left) 500 atoms 3000 electrons Gold Particle 3000 to 30000 atoms 500,000 electrons Problem grows as Ne2 Gold Nanoparticles

More Related