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Presentation1

  1. 1. DEALL FOR BAJUE • MONEY ORDER 2 X 7.00 • BALD • QUEENS FOLDER – NO LEHMAN FOR SEEK PROGRAMS X 3 • SEEK PROGRAMS THIS WEEK
  2. 2. Definition of Enediyne • 1. Noun. Any of a class of bacterial products characterized by nine- or ten-membered rings containing two triple bonds separated by a double bond, many of which are highly toxic to DNA and used as antitumour agents. ¹
  3. 3. maduropeptin
  4. 4. • This paper will discuss that the 10 member and nine members ring in enediyne chromophores c 1027 • The primary mechanism utilized by nine member enediyne producing organisms of interest the most biologically relevant species is the enediyne diradical. • • The mode of action of nine membered enediynes, which is generally accepted is the ability to produce single stranded or double stranded DNAlesions, this short paper will look at c1027, and the common me thechism which includes only three species mark 42, mark 45 amd mark 48.
  5. 5. The dianion makes radicals
  6. 6. The dianion makes radicals • Number of atoms: 21 • Molecular multiplicity: 2 • Molecular charge: 0 • Dipole moment (Debye): 0.68 • • E(Hartree) = -453.9810242 • E(kcal/mol) = -284877.63
  7. 7. The dianion makes radicals • ---Thermochemistry at 298.15 K--- • ZPE (Hartree/molecule) = 0.197373 • ZPE (kcal/mol) = 123.854 • E (kcal/mol) = 128.504 • H (kcal/mol) = 129.096 • G (kcal/mol) = 102.874 • S (cal/mol-K) = 87.950
  8. 8. The precursor
  9. 9. Mark 45 precursor MARK 45 ---Thermochemistry at 298.15 K--- ZPE (Hartree/molecule) = 0.197373 ZPE (kcal/mol) = 123.854 E (kcal/mol) = 128.504 H (kcal/mol) = 129.096 G (kcal/mol) = 102.874 S (cal/mol-K) = 87.95
  10. 10. Mark 45 precursor • • ---Thermochemistry at 298.15 K--- • ZPE (Hartree/molecule) = 0.197373 • ZPE (kcal/mol) = 123.864 • E (kcal/mol) = 128.504 • H (kcal/mol) = 129.906 • G (kcal/mol) = 102.874 • S (cal/mol-K) = 90.441
  11. 11. Mark 45 precursor • Number of atoms: 21 • Molecular multiplicity: 2 • Molecular charge: 0 • Dipole moment (Debye): 0.68 • • E(Hartree) = -453.9810242 • E(kcal/mol) = -284877.63
  12. 12. Use of ratio for forward reaction • DG DH • Reactant == G (kcal/mol) = 102.874 129.096 • Mark 45 • Product == = H(kcal/mol) = 83.241 108.341 • Mark 45 anion • DG===83.241/102.874== • • DH====108.341/129.096 =
  13. 13. MARK 45 MARK 45 DECREMENTED ---Thermochemistry at 298.15 K--- ---Thermochemistry at 298.15 K--- ZPE (Hartree/molecule) = 0.197373 ZPE (Hartree/molecule) = 0.16513 4 ZPE (kcal/mol) = 123.854 ZPE (kcal/mol) = 103.62 3 E (kcal/mol) = 128.504 E (kcal/mol) = 107.74 8 H (kcal/mol) = 129.096 H (kcal/mol) = 108.34 1 G (kcal/mol) = 102.874 G (kcal/mol) = 83.241 S (cal/mol-K) = 87.95 S (cal/mol-K) = 84.185
  14. 14. Change is delta G: 20.231 DELTA'S DELTA ZPE (kcal/mol) = 123.854 103.623 20.231 DELTA E (kcal/mol) = 128.504 107.748 20.756 DELTA H (kcal/mol) = 129.096 108.341 20.755 DELTA G (kcal/mol) = 102.874 83.241 19.633 DELTA S (cal/mol-K) = 87.95 84.185 3.765
  15. 15. k = (kb * T) exp(-DG). h RT 1.987 X 10-34 298EXP (- 19.633) CHANGE THIS@@ 6,626 X 10-34 8.314- 298
  16. 16. Rate constant first try 10+9 POWER 1.38×10−23 J K−1 298k EXP (-19.633) J·s 8.314-298 6.626×10−34
  17. 17. biological importance of plants • • begin from "the nine -membered chromoprotein family of enediynee has steadily grown of if 12th of thing that up and chief • the antroquinone bridge repeats it self in the three molecules • lets remove it using Maestro and make calculations on Mark 45, mark 45 ANION , an mark 48, lets assume a solvent free system. lets use MP2, RHF/6-311G, and B3YL
  18. 18. • • look at the 3 species as transition states-they are actually-a family all nine national products is having a common remember system • bicyclo[7.3.0] dodecjadiynene
  19. 19. • lnK_{eq}=frac{-Delta {G^o}}{RT}, • • If there is a decrease in Gibbs free energy from one state to another, this transformation is spontaneous and the lower energy state is more stable. A highly strained, higher energy molecular conformation will spontaneously convert to the lower energy molecular conformation. • Examples of the anti and gauche conformations of butane. • Examples of the anti and gauche conformations of butane.
  20. 20. • the nine natural pru thatcts are that's: necarzinostatin, kedarcidin, c-1027 fifth with, an maduropeptin and N 1199A2 • • Although old all the known nine membered enediynes that contain a common bicyclo[7.3.0] dodecjadiynene chromphore, only five have complete structures • • Recently humorous crytpic gene clusters encoding enediyne biosynthesis in a variety ofactinycetes have neen unvieled, subjects thingthat these organismshave the potential to produce uncharacterized enediynes. • • The latter finng may significantly increase the pool of nine membered enediynes in the years to come.

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