Molecular Modeling of Vitamin B Complex Using Rapid Prototyping

							Molecular Modeling of Vitamin B
Complex Using Rapid Prototyping

Asha Foster
West Memphis High School
West Memphis, AR


Advisors:
Dr. Subha Kumpaty
Dr.Vipin Paliwal
Objectives
   Researching B Complex Vitamins at MSOE’s Center for
    Biomolecular Modeling.

   Developing molecular models of B Complex Vitamins using rapid
    prototyping technology.

   Developing a curriculum module for teaching the role of B
    Complex Vitamins to advanced first year chemistry students in
    public high schools.

   Connecting chemistry, biology, engineering and manufacturing in a
    real project to excite students for careers in STEM fields
Thiamine(B1) Deficiency

Beri-beri (dry/wet)
Weight loss,
Heart enlargement
Muscle weakness,
Fatigue
Drooping (foot & wrists)
Edema
Vitamin B Complex
 Thiamine
 Riboflavin
 Niacin
 Pyridoxine
 Biotin
 Folic Acid
 Cyano cobalamin
History of Vitamin B1

● Dr. Takaki   and Japanese Imperial Navy,
    1880s
● Dr. Eijkman, Dutch Military Hospital,
   Jakarta, Indonesia, 1886
● Dr. Funk, amine from rice bran,
   vitamine (nicotinic acid), 1911
● Dr. Jansen & Dr. Donath, crystallized
   B1 from rice bran, 1926
                                             Dr. Eijkman,
● Dr. Williams, correct formula for B1,      Nobel Prize 1929
   named thiamin,1936
                                                    RDA: 1.4 mg

Thiamine (Vitamin B1)

                                                    Sources of B1

                                                    Brown Rice
                                                    Oatmeal
                                                    Whole grains
                                                    Asparagus
                                                    Cauliflower
                                                    Potatoes
                                                    Pork
                                                    Liver
                                                    (Beef/Pork)
                                                    Eggs
3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]- 5-(2-
hydroxyethyl)-4-methylthiazolium
Z-Corp 3D Printing
(Rapid Prototyping Technology)


   a premium 3D Printer with the
    capability of printing in full-color

   uses parts directly or infiltrates
    them to serve a wide range of
    modeling needs

   accepts solid models in STL, PLY,
    VRML (WRL) and SFX file
    formats as input
                                           http://www.rpc.msoe.edu/machines_zcorp.php
Thiamine (B1) Model




  pdb
Thiamine (B1) in Various Formats


   Space filled




   Wire frame




   Ball and stick
Role of Thiamine: Krebs Cycle
Thiamine derivative TPP
(a major biologically active form of B1)

   Thiamine Pyro Phosphate (TPP)-
    hydroxyl group in thiamine
    replaced with diphosphate ester




   TPP is a necessary coenzyme in
    two conversion processes/steps
    in carbohydrate metabolism
    (Oxidative decarboxylation)
Thiamine derivative TPP in Krebs Cycle

   TPP is a necessary coenzyme in
    two conversion processes
    (essential aid to the functioning
    of important enzymes)

    i. pyruvate to acetyl CoA
    Enzyme: pyruvate dehydogenase
    complex)

    ii. a-ketoglutarate to succinyl CoA
    Enzyme: a-ketoglutarate
    dehydrogenase complex
Pyruvate enters the citric acid cycle as
acetyl CoA



   Pyruvate Dehydrogenase
         (Enzyme)
      TPP (Coenzyme)
Other roles/uses of thiamine or TPP

   TPP is a coenzyme for
    transketolase in another body
    process called pentose pathway

   Thiamine- prescribed for making
    mosquito repellant sprays

   Avoid neurological disorders by
    making sure enough quantities
    of thiamine is in your body
Siblings of thiamine:Vitamin B Complex
   Riboflavin (B2) gets rid of skin disorders

   Niacin (B3) helps you avoid 3 Ds- diarrhea, dermatitis,
    dimensia (rids body of toxins)

   Pyridoxine (B6) helps in amino acid metabolism, avoids
    neuropathy, helps form healthy red blood cells

   Folic acid (B9) is important for pregnant women to take so as
    to avoid birth defects in infants, important for mental and
    emotional health (proper brain function)

   Cobalamin (B12) is essential for maintaining healthy nerve
    cells and aids in the production of DNA and RNA; works
    closely with B9 to regulate red blood cell formation and iron
    functioning
Family Album: Models of B Complex (all water soluble)




          Vitamin B-1               Vitamin B-2                      Vitamin B-6
   Thiamine (C12H17N4OS+)   Riboflavin (C17H20O6N4)           Pyridoxine (C8H10O6NP)




         Vitamin B-7
  Biotin (C10H15O3N2S)                Vitamin B-9                    Vitamin B-12
                              Folic Acid (C19H19O6N7)   Cyano cobalamin (C54H101O17N17PCo)
        Vitamin B-2
Riboflavin (C17H20O6N4)
       Vitamin B-6
Pyridoxine (C8H10O6NP)
        Vitamin B-9
Folic Acid (C19H19O6N7)
             Vitamin B-12
Cyano cobalamin (C54H101O17N17PCo)
    Conclusions

   I experienced rapid prototyping technology, Jmol, and
    Rasmol which I can introduce to students in chemistry
    and biology.

   I developed a script for a screenplay or theatrical
    production which students can use to make a movie or
    can perform live to better understand Vitamin B1.

   I experienced a real environment of engineering and
    science so that high school students in my classroom can
    be excited about an engineering/science undergraduate
    program as I further develop follow-up activities with the
    help of my RET advisor.
Acknowledgments
  Advisors Dr. Kumpaty and Dr. Paliwal
  National Science Foundation
  Center for Biomolecular Modeling: Dr.
   Tim Herman, Jonathan Howard, Mark
   Hoelzer
  Ann Bloor, Maria Soto, other RET
   participants
  My family
     For More Information
            Contact Me At
        afoster@wmsd.net

Molecular Modeling of Vitamin B
Complex Using Rapid Prototyping