Quantitative Structure-activity Relationships (QSAR) for antitumor activity of nitroazoles: A comparative analysis for the parent compounds and their nitroanione radical and nitrosoanione radical derivatives

Andrey Ivanovich Khlebnikov, Igor Schepetkin, Byung Sam Kim, Byoung Se Kwon

Результат исследований: Материалы для книги/типы отчетовМатериалы для конференции

Выдержка

A QSAR analysis of the antitumor, anti metastatic 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. By variation of weight coefficients for these properties it is possible to achieve better quality of QSAR and evaluate the importance of each characteristic for biological activity under consideration. It is the evidence that hydrophobicity, molar refraction and charge 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.

Язык оригиналаАнглийский
Название основной публикации5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001
Подзаголовок основной публикацииKORUS 2001
ИздательInstitute of Electrical and Electronics Engineers Inc.
Страницы10-14
Число страниц5
Том3
ISBN (электронное издание)0780370082, 9780780370081
DOI
СостояниеОпубликовано - 2001
Опубликовано для внешнего пользованияДа
Событие5th Korea-Russia International Symposium on Science and Technology, KORUS 2001 - Tomsk, Российская Федерация
Продолжительность: 26 июн 20013 июл 2001

Конференция

Конференция5th Korea-Russia International Symposium on Science and Technology, KORUS 2001
СтранаРоссийская Федерация
ГородTomsk
Период26.6.013.7.01

Отпечаток

Quantitative Structure-Activity Relationship
Anions
Negative ions
Derivatives
Hydrophobicity
Refraction
Hydrophobic and Hydrophilic Interactions
Nitroso Compounds
Experimental Melanomas
Bioactivity
Electrons
Weights and Measures
Pharmaceutical Preparations

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

Цитировать

Khlebnikov, A. I., Schepetkin, I., Kim, B. S., & Kwon, B. S. (2001). Quantitative Structure-activity Relationships (QSAR) for antitumor activity of nitroazoles: A comparative analysis for the parent compounds and their nitroanione radical and nitrosoanione radical derivatives. В 5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001: KORUS 2001 (Том 3, стр. 10-14). [975012] Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/KORUS.2001.975012

Quantitative Structure-activity Relationships (QSAR) for antitumor activity of nitroazoles : A comparative analysis for the parent compounds and their nitroanione radical and nitrosoanione 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. Том 3 Institute of Electrical and Electronics Engineers Inc., 2001. стр. 10-14 975012.

Результат исследований: Материалы для книги/типы отчетовМатериалы для конференции

Khlebnikov, AI, Schepetkin, I, Kim, BS & Kwon, BS 2001, Quantitative Structure-activity Relationships (QSAR) for antitumor activity of nitroazoles: A comparative analysis for the parent compounds and their nitroanione radical and nitrosoanione radical derivatives. в 5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001: KORUS 2001. том. 3, 975012, Institute of Electrical and Electronics Engineers Inc., стр. 10-14, Tomsk, Российская Федерация, 26.6.01. https://doi.org/10.1109/KORUS.2001.975012
Khlebnikov AI, Schepetkin I, Kim BS, Kwon BS. Quantitative Structure-activity Relationships (QSAR) for antitumor activity of nitroazoles: A comparative analysis for the parent compounds and their nitroanione radical and nitrosoanione radical derivatives. В 5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001: KORUS 2001. Том 3. Institute of Electrical and Electronics Engineers Inc. 2001. стр. 10-14. 975012 https://doi.org/10.1109/KORUS.2001.975012
Khlebnikov, Andrey Ivanovich ; Schepetkin, Igor ; Kim, Byung Sam ; Kwon, Byoung Se. / Quantitative Structure-activity Relationships (QSAR) for antitumor activity of nitroazoles : A comparative analysis for the parent compounds and their nitroanione radical and nitrosoanione radical derivatives. 5th Korea-Russia International Symposium on Science and Technology - Proceedings: KORUS 2001: KORUS 2001. Том 3 Institute of Electrical and Electronics Engineers Inc., 2001. стр. 10-14
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AU - Kim, Byung Sam

AU - Kwon, Byoung Se

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N2 - A QSAR analysis of the antitumor, anti metastatic 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. By variation of weight coefficients for these properties it is possible to achieve better quality of QSAR and evaluate the importance of each characteristic for biological activity under consideration. It is the evidence that hydrophobicity, molar refraction and charge 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 - A QSAR analysis of the antitumor, anti metastatic 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. By variation of weight coefficients for these properties it is possible to achieve better quality of QSAR and evaluate the importance of each characteristic for biological activity under consideration. It is the evidence that hydrophobicity, molar refraction and charge 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.

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