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
| Image | View |
| 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 |
