MYCOTOXINS ... MOLECULAR MODELING & CLASSIFICATION

ABSTRACT

Mycotoxins are known for their heigh toxicity.The purpose of that works was to
1) modelize their conformations with Prochemist, a molecular modeling & Qsar package using the MMX forcefield.
2) and classify 31 molecules according to their wavelet coefficients.




Aflatoxin Molecular Modeling

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Stick(Prochemist 6.4)
Ball & Stick(Type dependent radius)
Van Der Walls Surface
Electrostatic Potential(Charge=2Ang)
Molecular Lipophilic Potential(Equation fi/(1+di)
Electrostatic Potential :isovalue E>10 ev
Electronic Density(Mopac 6.0 Pm3/Force/Gradient 1.0)


Wavelet Transform




Classification(The Molecular machine)




The full set

Molecules_Name Formula MW Logp Java Applet
Mycotoxin 81 C22H18O7 394.374 2.864
Insariotoxin C24H34O9 466.521 0.471
Trans-Zearalenone C18H22O5 318.364 3.189
Mycotoxin HT 2 C22H32O8 424.485 3.189
Zenone C18H22O5 318.364 3.189
TR-2 Mycotoxin C22H27N3O6 429.466 7
Secalonic acid D- C32H30O14 638.572 2.012
Afbi C17H12O6 312.274 1.647
Aflatoxin B1 C17H12O6 312.274 1.647
T-2 Toxin C24H34O9 466.521 0.471
Sterigmatocysin C18H12O6 324.284 2.736
Tenuazonic Acid C10H15NO3 197.231 0.208
Citrinin C13H14O5 250.247 1.442
Penicillic acid C8H10O4 170.163 0.596
Patulin C7H6O4 154.12 -0.085
Antimycin A1 C27H38N2O9 534.599 4.198
Cytochalasin D C30H37NO6 507.618 2.622
Trichodermin C17H24O4 292.37 1.289
Phalloidine C35H48N8O11S 788.869 -3.097
Alpha-amanitin C39H54N10O14S 918.971 -6.752
Phomin C29H37NO5 479.608 3.43
Trichoderonin C17H24O4 292.37 1.2809
Trichodermol C15H22O3 250.333 0.653
Pramuscimol C5H8N2O5 176.127 ?
Cytochalasin C30H37NO6 507.618 2.622
Gliotoxin C13H14N2O4S2 326.393 0.444
Muscimol C4H6N2O2 114.103 -1.086
Ibotenic Acid- C5H6N2O4 158.112 -3.878




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Last revised:24/11/2005