Molecular Modeling of Vitamin B Complex Using Rapid Prototyping

1
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

2
Objectives

• Researching B Complex Vitamins at MSOEs 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

3
Thiamine(B1) Deficiency

• Beri-beri (dry/wet)
• Weight loss,
• Heart enlargement
• Muscle weakness,
• Fatigue
• Drooping (foot wrists)
• Edema

4
Vitamin B Complex
Thiamine Riboflavin Niacin Pyridoxine Biotin
Folic Acid Cyano cobalamin
5
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. Williams, correct
formula for B1, named thiamin,1936
Dr. Eijkman, Nobel Prize 1929
6
Thiamine (Vitamin B1)
RDA 1.4 mg
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
7
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
8
Thiamine (B1) Model
pdb
9
Thiamine (B1) in Various Formats
Space filled
Wire frame
Ball and stick
10
Role of Thiamine Krebs Cycle
11
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)

12
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

13
Pyruvate enters the citric acid cycle as acetyl
CoA
Pyruvate Dehydrogenase (Enzyme) TPP (Coenzyme)
14
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

15
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

16
Family Album Models of B Complex (all water
soluble)
Vitamin B-2 Riboflavin (C17H20O6N4)
Vitamin B-6 Pyridoxine (C8H10O6NP)
Vitamin B-1 Thiamine (C12H17N4OS)
Vitamin B-7 Biotin (C10H15O3N2S)
Vitamin B-9 Folic Acid (C19H19O6N7)
Vitamin B-12 Cyano cobalamin (C54H101O17N17PCo)
17
Vitamin B-2Riboflavin (C17H20O6N4)
18
Vitamin B-6Pyridoxine (C8H10O6NP)
19
Vitamin B-9Folic Acid (C19H19O6N7)
20
Vitamin B-12Cyano cobalamin (C54H101O17N17PCo)
21
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.

22
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

23
For More InformationContact Me
Atafoster_at_wmsd.net
Molecular Modeling of Vitamin B Complex Using
Rapid Prototyping