Abstract
QSAR analysis of the antitumor, antimetastatic and anti-colony formation (for metastatic colonies) activities of eighteen nitroazoles and their nitro anion radical and nitroso anion radical derivatives against melanoma B16 in mice is reported. The QSAR models were built with the use of the frontal polygon method. This approach has features of different 3D QSAR methodologies. The procedure allows to build robust models with high predictive ability even in series of diverse and conformationally flexible compounds. Key atomic characteristics (hydrophobicity and refraction increments, partial charge) accompany the geometrical requirements in the analysis of local 3D molecular similarity. It was found that characteristics of nitro anion radical derivatives are more significant for interaction with molecular targets than those of the parent compounds and of the nitroso anion radical derivatives. Thus, the step of one-electron reduction of nitroazoles can be important for antitumor, anti-metastatic and anti-colony formation activity of these drugs.
| Original language | English |
|---|---|
| Title of host publication | 5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001 |
| Subtitle of host publication | KORUS 2001 |
| Publisher | Institute of Electrical and Electronics Engineers Inc. |
| Pages | 58-62 |
| Number of pages | 5 |
| Volume | 2 |
| ISBN (Electronic) | 0780370082, 9780780370081 |
| DOIs | |
| Publication status | Published - 2001 |
| Externally published | Yes |
| Event | 5th Korea-Russia International Symposium on Science and Technology, KORUS 2001 - Tomsk, Russian Federation Duration: 26 Jun 2001 → 3 Jul 2001 |
Conference
| Conference | 5th Korea-Russia International Symposium on Science and Technology, KORUS 2001 |
|---|---|
| Country | Russian Federation |
| City | Tomsk |
| Period | 26.6.01 → 3.7.01 |
Fingerprint
Keywords
- Antitumor drugs
- Nitroazoles
- Quantitative structure-activity relationships
ASJC Scopus subject areas
- Clinical Biochemistry
- Computer Networks and Communications
- Biotechnology
- Civil and Structural Engineering
- Mechanics of Materials
- Electronic, Optical and Magnetic Materials
- Materials Chemistry
- Surfaces, Coatings and Films
Cite this
Quantitative Structure-Activity Relationships (QSAR) for antitumor activity of nitroazoles : A comparative analysis for the parent compounds and their nitro anione radical and nitroso anione radical derivatives. / Khlebnikov, Andrey Ivanovich; Schepetkin, Igor; Kim, Byung Sam; Kwon, Byoung Se.
5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001: KORUS 2001. Vol. 2 Institute of Electrical and Electronics Engineers Inc., 2001. p. 58-62 975177.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Quantitative Structure-Activity Relationships (QSAR) for antitumor activity of nitroazoles
T2 - A comparative analysis for the parent compounds and their nitro anione radical and nitroso anione radical derivatives
AU - Khlebnikov, Andrey Ivanovich
AU - Schepetkin, Igor
AU - Kim, Byung Sam
AU - Kwon, Byoung Se
PY - 2001
Y1 - 2001
N2 - QSAR analysis of the antitumor, antimetastatic and anti-colony formation (for metastatic colonies) activities of eighteen nitroazoles and their nitro anion radical and nitroso anion radical derivatives against melanoma B16 in mice is reported. The QSAR models were built with the use of the frontal polygon method. This approach has features of different 3D QSAR methodologies. The procedure allows to build robust models with high predictive ability even in series of diverse and conformationally flexible compounds. Key atomic characteristics (hydrophobicity and refraction increments, partial charge) accompany the geometrical requirements in the analysis of local 3D molecular similarity. It was found that characteristics of nitro anion radical derivatives are more significant for interaction with molecular targets than those of the parent compounds and of the nitroso anion radical derivatives. Thus, the step of one-electron reduction of nitroazoles can be important for antitumor, anti-metastatic and anti-colony formation activity of these drugs.
AB - QSAR analysis of the antitumor, antimetastatic and anti-colony formation (for metastatic colonies) activities of eighteen nitroazoles and their nitro anion radical and nitroso anion radical derivatives against melanoma B16 in mice is reported. The QSAR models were built with the use of the frontal polygon method. This approach has features of different 3D QSAR methodologies. The procedure allows to build robust models with high predictive ability even in series of diverse and conformationally flexible compounds. Key atomic characteristics (hydrophobicity and refraction increments, partial charge) accompany the geometrical requirements in the analysis of local 3D molecular similarity. It was found that characteristics of nitro anion radical derivatives are more significant for interaction with molecular targets than those of the parent compounds and of the nitroso anion radical derivatives. Thus, the step of one-electron reduction of nitroazoles can be important for antitumor, anti-metastatic and anti-colony formation activity of these drugs.
KW - Antitumor drugs
KW - Nitroazoles
KW - Quantitative structure-activity relationships
UR - http://www.scopus.com/inward/record.url?scp=84961784086&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84961784086&partnerID=8YFLogxK
U2 - 10.1109/KORUS.2001.975177
DO - 10.1109/KORUS.2001.975177
M3 - Conference contribution
VL - 2
SP - 58
EP - 62
BT - 5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001
PB - Institute of Electrical and Electronics Engineers Inc.
ER -