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| Naziv |
Project Name |
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| Sinteza i QSPR/QSAR studij kumarinskih derivata |
Synthesis nad QSPR/QSAR study of coumarin derivatives |
Davorka Završnik |
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| Kljucne rijeci |
Keywords |
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| QSAR |
QSAR |
| QSPR |
QSPR |
| sinteza |
synthesis |
| 3,4-supstitiuirani kumarini |
3,4-substituted coumarins |
| mikrobiološka aktivnost |
microbiological activity |
| dimeri i tetrameri |
dimmers and tetramers |
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| Naziv |
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| Pharmacological sciences, pharmacognosy, pharmacy, toxicology |
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| Rezime |
Resume |
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| Izvršena je sinteza 3,4 supstituiranih kumarinskih derivata i spojeva tipa 3,3'-(ariliden)bis(4-hidroksikumarin) i 3,3',3",3'"-(l,4-dimetilenfenil)tetrakis (4-h i droksikumarin). Ispitana je antimikrobna aktivnost ovih spojeva na različite sojeva bakterija i gljivica.
QSAR/QSPR (Quantitative Structure Activity (Property) Relationships) studije omogućuju predviđanje modela za brzo pronalaženje biološki aktivne molekule i mogu se upotrijebiti za predviđanje biološkog učinka kako za sintetizirane tako i za nesintetizirane spojeve. Veza između strukture, svojstava i aktivnosti kumarinskih spojeva istraživana je metodom molekularnog modeliranja. Pomoću topologijskih indeksa, koji numerički karakteriziraju molekulu i odabranih fizičko-kemijskih svojstava dobiveni su matematički modeli za predviđanje svojstava i aktivnosti grupa derivata 4-hidroksikumarina.
Između izračunatih topologijskih indeksa odabran je najprihvatljiviji za istraživanje veze između lipofilnosti i strukture novih kumarinskih derivata.
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The svnthesis of 3,4-substituted coumarin derivatives and of newly coumarin derivatives 3,3'-(aryliden)bis(4-hydroxycoumarin) type, as well as of the tetramer 3,3',3",3'"-(l,4-dimethylenphenyl)tetrakis (4-hydroxycoumarin) type was carried out. The antimicrobial activity of these derivatives in case of various species of bacteria and fungi vvas tested.
QSAR/QSPR (guantitative 5"tructure AcUvhy (/>roperty) /?elationships) studies provides some models for a fast search of biologically active molecules, and can be used to predict biological potential for svnthesizing and also for non synthesizing compounds. The relationships betvveen structure, properties and activity of coumarin compounds investigated by the methods of molecular modelling. We used topological indices and selected physicochemical properties to search mathematical models for predicting properties and activity for a groups of derivatives of 4-hydroxycoumarin.We have also investigated which topological indices are the most applicable by studying the relationship between lipophilicity and the structure of nevv coumarin derivatives.
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| Ovaj projekat nije povezan ni sa jednim drugim projektom
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