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| Dokumentenart: | Artikel | ||||
|---|---|---|---|---|---|
| Titel eines Journals oder einer Zeitschrift: | Quantitative structure activity relationships | ||||
| Verlag: | Wiley-VCH | ||||
| Band: | 21 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 3 | ||||
| Seitenbereich: | S. 277-287 | ||||
| Datum: | 2002 | ||||
| Zusätzliche Informationen (Öffentlich): | CAN 138:265132 1-3 Pharmacology 470-17-7; 509-93-3; 546-43-0; 553-21-9; 1748-81-8; 1856-58-2; 2571-81-5; 4290-13-5; 5938-03-4; 5945-41-5; 6754-13-8; 6754-14-9; 6895-47-2; 10180-86-6; 10247-71-9; 13250-08-3; 14682-46-3; 16886-36-5; 17066-68-1; 18045-83-5; 18542-37-5; 19888-11-0; 20071-38-9; 20071-53-8; 20107-21-5; 20107-22-6; 20107-26-0; 20501-52-4; 21899-56-9; 24112-95-6; 28230-81-1; 28230-82-2; 28624-12-6; 34175-79-6; 34257-95-9; 34532-66-6; 35413-85-5; 36505-53-0; 40737-22-2; 53658-84-7; 60109-20-8; 68776-46-5; 68776-54-5; 78798-42-2; 78853-98-2; 113373-49-2; 173401-51-9; 173401-52-0; 241165-54-8; 427893-97-8; 427893-98-9; 427893-99-0; 503551-47-1; 503551-48-2; 503551-49-3; 503551-50-6; 503551-51-7; 503551-53-9; 503551-54-0; 503551-55-1; 503551-57-3; 503551-60-8; 503551-61-9; 503551-62-0; 503551-63-1; 503551-65-3 Role: BSU (Biological study, unclassified), PAC (Pharmacological activity), PRP (Properties), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) | ||||
| Institutionen: | Chemie und Pharmazie > Institut für Pharmazie > Lehrstuhl Pharmazeutische Biologie (Prof. Heilmann) | ||||
| Identifikationsnummer: |
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| Stichwörter / Keywords: | QSAR (antitumor quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) Uterus (cervix, carcinoma quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) Carcinoma (cervix quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) Sesquiterpenes Role: BSU (Biological study, unclassified), PAC (Pharmacological activity), PRP (Properties), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (eudesmanolides quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) Sesquiterpenes Role: PAC (Pharmacological activity), PRP (Properties), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (lactones quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) Structure-activity relationship (natural products quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) Antitumor agents Conformation Drug design Drug targets Electrophilicity Human Molecular modeling Molecular surface QSPR Surface area (quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) Epoxides Role: BSU (Biological study, unclassified), BIOL (Biological study) (quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) Germacranolides Guaianolides Natural products Pseudoguaianolides Role: BSU (Biological study, unclassified), PAC (Pharmacological activity), PRP (Properties), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (quant. structure-cytotoxicity relationships of sesquiterpene lactones derived f Carbonyl compounds Role: BSU (Biological study, unclassified), BIOL (Biological study) (alpha ,beta -unsatd. quant. structure-cytotoxicity relationships of sesquiterpene lactones derived from partial charge (q)-based fractional accessible surface area descriptors) sesquiterpene lactone antitumor structure surface area electrophilicity cervix carcinoma mol model conformation QSAR anticancer cervix sesquiterpenelactone metab | ||||
| Dewey-Dezimal-Klassifikation: | 500 Naturwissenschaften und Mathematik > 570 Biowissenschaften, Biologie 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status: | Veröffentlicht | ||||
| Begutachtet: | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden: | Nein | ||||
| Dokumenten-ID: | 17207 |
Zusammenfassung
In continuation of a previous QSAR study on the cytotoxicity of 20 sesquiterpene lactones (STLs) of the helenanolide type towards a mouse tumor cell line where a very strong correlation of activity with only two indicator variables encoding the nature of the present alpha ,beta -unsatd. carbonyl structure elements (cyclopentenone and alpha -methylene-gamma -lactone structure) was found, it was ...
Zusammenfassung
In continuation of a previous QSAR study on the cytotoxicity of 20 sesquiterpene lactones (STLs) of the helenanolide type towards a mouse tumor cell line where a very strong correlation of activity with only two indicator variables encoding the nature of the present alpha ,beta -unsatd. carbonyl structure elements (cyclopentenone and alpha -methylene-gamma -lactone structure) was found, it was the major goal of this study to establish a QSAR model for a set of STLs with wider structural variability. Cytotoxicity towards the human KB cervix carcinoma cell line was exptl. detd. for a set of 40 STLs representing five different structural groups 2 germacranolides, 6 guaianolides, 23 pseudoguaianolides, 8 eudesmanolides and 1 carabranolide (cyclopropane type xanthanolide) and the resulting IC50 values were submitted to a QSAR study using the mol. modeling program MOE. As major result it could be shown that variance in STL cytotoxicity data can be explained to a high degree by electronic and surface properties. QSAR models of considerable internal and external predictivity could be obtained by PCR and PLS anal. of a descriptor set representing fractional accessible mol. surface areas (Q_frASAs). This set of descriptors is calcd. by partitioning the mol. surface accessible to a spheric probe of radius 1.4 .ANG. into fractions attributable to atoms within 14 charge intervals from -0.3 to 0.3 e. The applicability of such Q_frASA descriptors is validated by anal. of several sets of literature data, yielding QSAR models of good statistical quality. It is therefore assumed that Q_frASA descriptors may be of wider applicability in QSAR and QSPR.
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