Herald of Technological University Herald of Technological University ВЕСТНИК ТЕХНОЛОГИЧЕСКОГО УНИВЕРСИТЕТА 3034-4689 63006 БИОХИМИЯ, БИОТЕХНОЛОГИЯ И ЭКОЛОГИЯ БИОХИМИЯ, БИОТЕХНОЛОГИЯ И ЭКОЛОГИЯ BIOACTIVE NITROGEN-CONTAINING COMPOUNDS WITH SPATIAL CARBOCYCLIC GROUPS: SYNTHESIS, MODELING OF PHYSICAL PROPERTIES AND USE FOR CREATION OF INORGANIC-ORGANIC HYBRID MATERIALS WITH SPECIFIC PROPERTIES Lekishvili N Lekishvili N Barbakadze Kh Barbakadze Kh Zurabishvili D Zurabishvili D Lekishvili G Lekishvili G Arziani B Arziani B Fainleib A Fainleib A Grigorieva O Grigorieva O Brostow W Brostow W Datashvili T Datashvili T Zaikov G Zaikov G Ivanov V Ivanov V Abzaldinov Kh Abzaldinov Kh ov_stoyanov@mail.ru Ivane Javakhishvili Tbilisi State University, Institute of Inorganic- Organic Hybrid Compounds and Non-traditional Materials, Tbilisi, Georgia ru Ivane Javakhishvili Tbilisi State University, Institute of Inorganic- Organic Hybrid Compounds and Non-traditional Materials, Tbilisi, Georgia ru Ivane Javakhishvili Tbilisi State University, Institute of Inorganic- Organic Hybrid Compounds and Non-traditional Materials, Tbilisi, Georgia ru Ivane Javakhishvili Tbilisi State University, Institute of Inorganic- Organic Hybrid Compounds and Non-traditional Materials, Tbilisi, Georgia ru Ivane Javakhishvili Tbilisi State University, Institute of Inorganic- Organic Hybrid Compounds and Non-traditional Materials, Tbilisi, Georgia ru Ivane Javakhishvili Tbilisi State University, Institute of Inorganic- Organic Hybrid Compounds and Non-traditional Materials, Tbilisi, Georgia ru Tbilisi State Medical University, Tbilisi, Georgia ru Tbilisi State Medical University, Tbilisi, Georgia ru Tbilisi State Medical University, Tbilisi, Georgia ru Tbilisi State Medical University, Tbilisi, Georgia ru Institute of Macromolecular Chemistry National AS of Ukraine, Kiev, Ukraine ru Institute of Macromolecular Chemistry National AS of Ukraine, Kiev, Ukraine ru Institute of Macromolecular Chemistry National AS of Ukraine, Kiev, Ukraine ru Institute of Macromolecular Chemistry National AS of Ukraine, Kiev, Ukraine ru University of North Texas, Denton, USA ru University of North Texas, Denton, USA ru University of North Texas, Denton, USA ru University of North Texas, Denton, USA ru Kazan National Research Technological University, Kazan, Russia ru Kazan National Research Technological University, Kazan, Russia ru Kazan National Research Technological University, Kazan, Russia ru Kazan National Research Technological University, Kazan, Russia ru Kazan National Research Technological University, Kazan, Russia ru Kazan National Research Technological University, Kazan, Russia ru 01 08 2025 01 08 2025 17 8 176 183 20 04 2023 https://vestniktu.ru/en/nauka/article/63006/view

Для построения моделей зависимостей физических свойств биологически активных азотсодержащих соединений с биоактивными пространственными карбоциклическими группами в молекулярной структуре исследованы основанные на экспериментальных данных количественные отношения «структура-свойства» (QSRR/QSAR). Использованы несколько вариантов молекулярных дескрипторов. Их присутствие управлялось при помощи метода РСА; для констатации качества моделей была использована перекрестная проверка. Проведен виртуальный биоскрининг и определена активность полученных соединений по отношению к различным микроорганизмам. Получены и изучены неорганические - органические гибридные материалы со специфическими свойствами на основе органических гетероцепных полимеров и координационных соединений некоторых переходных металлов на основе биологически активных азотсодержащих соединений. Изучены трибологические свойства и устойчивость по отношению к различным факторам (устойчивость к O 2, CO 2 и комплексному воздействию влажности); фотохимическая стабильность (стабильность к ультрафиолету и видимой области света) и изотермическое старение полученных композиционных материалов. В ходе предварительных исследований было установлено, что созданные биоактивные композиты могут быть использованы для защиты материалов от био-разрушения и неконтролируемого биоразложения, ингибирования роста и распространения микроорганизмов, которые являются причиной возникновения инфекционных заболеваний и для профилактики и лечения выше упомянутых заболевания.

Quantitative «structure-properties» relationships (QSRR/QSAR) based on experimental data for construction of models of dependences of physical properties of bioactive nitrogen-containing compounds with bioactive spatial carbocyclic groups on molecular structures have been studied. Several sets of molecular descriptors have been used. Presence of the dataset outliers was controlled by using PCA; to ascertain the quality of models cross-validation has been used. Virtual bioscreening and activity towards various microorganisms of the obtained compounds have been established. Inorganic-organic hybrid materials with specific properties based on organic hetero-chain polymers and coordination compounds of some transition metals based on bioactive nitrogen-containing compounds have been obtained and studied. Tribological properties and stability towards various factors (stability towards O 2, CO 2 and moisture complex action); photochemical stability (stability towards ultraviolet and visible light) and isothermal aging of the created composite materials have been studied. By preliminary investigations it was established that the created bioactive composites could be used for prevention of materials from bio-deterioration and non-controlled biodegradation, inhibition of growth and expansion of microorganisms, which are causal factors of infectious diseases and for prophylaxis and treatment of above mentioned diseases.

QSRR/QSAR models descriptor calculation bioactive bioscreening antibiocorrosive tribology composite QSRR/QSAR модели дескриптор расчет биологически активный биоскрининг антибиокоррозионный трибология композит QSRR/QSAR models descriptor calculation bioactive bioscreening antibiocorrosive tribology composite QSRR/QSAR модели дескриптор расчет биологически активный биоскрининг антибиокоррозионный трибология композит

N. Lekishvili, Kh. Barbakadze, D. Zurabishvili, G. Lekishvili, B. Arziani, A. Fainleib, O. Grigorieva, W. Brostow, T. Datashvili. Oxid. Commun. (Intern. J.), 35, 4, 746-761 (2012). N. Lekishvili, Kh. Barbakadze, D. Zurabishvili, G. Lekishvili, B. Arziani, A. Fainleib, O. Grigorieva, W. Brostow, T. Datashvili. Oxid. Commun. (Intern. J.), 35, 4, 746-761 (2012). Gu Ji-Dong. Int. Bioterior. & Biodegr, 52, 1, 69-91 (2003). Gu Ji-Dong. Int. Bioterior. & Biodegr, 52, 1, 69-91 (2003). M.I. Kurdina, V.E. Malikov, N.E. Zarikova, et. al. Bull. of Dermatol. and Venerol, 5, 49-52 (2002). M.I. Kurdina, V.E. Malikov, N.E. Zarikova, et. al. Bull. of Dermatol. and Venerol, 5, 49-52 (2002). N. Lekishvili, Kh. Barbakadze, D. Zurabishvili, T. Lobzhanidze, Sh. Samakashvili, Z. Pachulia, Z. Lomtatidze. Antibiocorrosive covers and conservators based on new carbofunctional oligosiloxanes and biologically active compounds. Oxid. Commun. (Intern. J.), 33, 1, 104-124 (2010). N. Lekishvili, Kh. Barbakadze, D. Zurabishvili, T. Lobzhanidze, Sh. Samakashvili, Z. Pachulia, Z. Lomtatidze. Antibiocorrosive covers and conservators based on new carbofunctional oligosiloxanes and biologically active compounds. Oxid. Commun. (Intern. J.), 33, 1, 104-124 (2010). G.T. Howard. Int. Bioterior. & Biodegr. 49, 4, 242-252 (2002). G.T. Howard. Int. Bioterior. & Biodegr. 49, 4, 242-252 (2002). T. Nakaya. Prog. Org. Coat., 27, 173-180 (1996). T. Nakaya. Prog. Org. Coat., 27, 173-180 (1996). J. Hazziza-Laskar, et al. Journal of Applied Polymer Science, 58, 1, 77-84 (1995). J. Hazziza-Laskar, et al. Journal of Applied Polymer Science, 58, 1, 77-84 (1995). 41st IUPAC World Chemistry Congress. Chemistry Protection Health, Natural Environment and Cultural Heritage. Programme and abstracts. Turin (Italy), August 5-11. 2007. 41st IUPAC World Chemistry Congress. Chemistry Protection Health, Natural Environment and Cultural Heritage. Programme and abstracts. Turin (Italy), August 5-11. 2007. I.S. Morozov, V.I. Petrov and S.A. Sergeeva, Pharmacology of Adamantanes, Volgograd Medical Academy, Volgograd (2001). I.S. Morozov, V.I. Petrov and S.A. Sergeeva, Pharmacology of Adamantanes, Volgograd Medical Academy, Volgograd (2001). N.G. Arcimanovich, T.S. Galushina, T.A. Fadeeva, Adamantanes − medicines of the XXI century. International Journal on Immunorehabilitation. 2, 1, 55-60 (2000). N.G. Arcimanovich, T.S. Galushina, T.A. Fadeeva, Adamantanes − medicines of the XXI century. International Journal on Immunorehabilitation. 2, 1, 55-60 (2000). V.Y. Kovtun, V.M. Plakhotnik Using of adamantane carbonilic acids for modification of drugs properties and biologically active compounds. Chem. Pharm. J. 8, 931-940 (1987). V.Y. Kovtun, V.M. Plakhotnik Using of adamantane carbonilic acids for modification of drugs properties and biologically active compounds. Chem. Pharm. J. 8, 931-940 (1987). Kh. Barbakadze, N. Lekishvili, Z. Pachulia. Adamantane-containing biological active compounds: synthesis, properties and use. Asian J. Chem., 21, 9, 7012-7024 (2009). Kh. Barbakadze, N. Lekishvili, Z. Pachulia. Adamantane-containing biological active compounds: synthesis, properties and use. Asian J. Chem., 21, 9, 7012-7024 (2009). N. Lekishvili and Kh. Barbakadze. Asian J. Chem., 24, 6, 2637-2642 (2012). N. Lekishvili and Kh. Barbakadze. Asian J. Chem., 24, 6, 2637-2642 (2012). Chemoinformatics, a Textbook. Gasteiger J., Engel Th. Eds. Wiley-VCH, Weinheim, 2003. Chemoinformatics, a Textbook. Gasteiger J., Engel Th. Eds. Wiley-VCH, Weinheim, 2003. M.C. Hemmer, V. Steinhauer, J. Gasteiger. Vibrat. Spectr. 19, 151-164 (1999). M.C. Hemmer, V. Steinhauer, J. Gasteiger. Vibrat. Spectr. 19, 151-164 (1999). J. Schuur, Gasteiger. Anal. Chem., 83, 2398-2405 (1997). J. Schuur, Gasteiger. Anal. Chem., 83, 2398-2405 (1997). R. Todeschini, M. Lesagni, E. Marengo. J. Chemom., 8, 263-273 (1994). R. Todeschini, M. Lesagni, E. Marengo. J. Chemom., 8, 263-273 (1994). V. Consonni, R. Todeschini, L. Pavan. J. Chem. Inf. Comput. Sci. 42, 682-692 (2002). V. Consonni, R. Todeschini, L. Pavan. J. Chem. Inf. Comput. Sci. 42, 682-692 (2002). R. Todeschini, V. Consonni. Handbook of Molec. descriptors, Wiley-VCH, Weinheim, 2001. R. Todeschini, V. Consonni. Handbook of Molec. descriptors, Wiley-VCH, Weinheim, 2001. L.I. Denisova, V.M. Kosareva, K.E. Lopukhova, I.G. Solonenko. Kh. F. Zh., 9, 18-21 (1975). L.I. Denisova, V.M. Kosareva, K.E. Lopukhova, I.G. Solonenko. Kh. F. Zh., 9, 18-21 (1975). Otto M. Chemometrics, Wiley-VCH, Weinheim, 1999. Otto M. Chemometrics, Wiley-VCH, Weinheim, 1999. G. Lekishvili, L. Asatiani, D. Zurabishvili. Georg. Chem. Journal. 4, 3, 253-256 (2004). G. Lekishvili, L. Asatiani, D. Zurabishvili. Georg. Chem. Journal. 4, 3, 253-256 (2004). P. Geladi, B. R. Kowalski. Anal. Chim. Acta, 185, 1-17 (1986). P. Geladi, B. R. Kowalski. Anal. Chim. Acta, 185, 1-17 (1986). A.B. Sadim, A.A. Lagunin, D.A. Filiminov, V.V. Poroikov. Internet-System of Prognose of the Spectrum of Bioactivity of Chem. Comp. Chem.-Farm.J, 36, 21-26 (2002). A.B. Sadim, A.A. Lagunin, D.A. Filiminov, V.V. Poroikov. Internet-System of Prognose of the Spectrum of Bioactivity of Chem. Comp. Chem.-Farm.J, 36, 21-26 (2002). Kh. Barbakadze, D. Zurabishvili, M. Lomidze, I. Sadaterashvili, T. Lobzhanidze and N. Lekishvili. Proceedings of the NAS of Georgia, Chemistry, 34, 45-52 (2008). Kh. Barbakadze, D. Zurabishvili, M. Lomidze, I. Sadaterashvili, T. Lobzhanidze and N. Lekishvili. Proceedings of the NAS of Georgia, Chemistry, 34, 45-52 (2008). Yu.V. Savelyev, N.I. Levchenko, A.V. Rudenko et al. Ukraine Patent 63092, (15 Jan., 2004). Yu.V. Savelyev, N.I. Levchenko, A.V. Rudenko et al. Ukraine Patent 63092, (15 Jan., 2004). Yu.V. Savelyev. Handbook of Condensation Thermoplastic Elastomers, edited by S. Fakirov. Willey-VCH Verlag GmbH&Co. KgaA. 2005, pp. 355-380. Yu.V. Savelyev. Handbook of Condensation Thermoplastic Elastomers, edited by S. Fakirov. Willey-VCH Verlag GmbH&Co. KgaA. 2005, pp. 355-380. Y.K. Chen, S.N. Kukureka, C.J. Hooke, M. Rao, J. Mater. Sci., 35, 1269 (2000). Y.K. Chen, S.N. Kukureka, C.J. Hooke, M. Rao, J. Mater. Sci., 35, 1269 (2000). Y, Yamamoto and T. Takashima, Wear. 253, 820 (2002). Y, Yamamoto and T. Takashima, Wear. 253, 820 (2002). W. Yan, Y.Y. Zheng, D. Bao. Synth. React. Inorg. Met. Org. Nano-Met. Chem. 35, 237 (2005). W. Yan, Y.Y. Zheng, D. Bao. Synth. React. Inorg. Met. Org. Nano-Met. Chem. 35, 237 (2005). K. Deepa, K.K. Aravindakshan, Synth. React. Inorg. Met. Org. Nano-Met. Chem. 35, 409 (2005). K. Deepa, K.K. Aravindakshan, Synth. React. Inorg. Met. Org. Nano-Met. Chem. 35, 409 (2005). R.H. Holm, Coord. Chem. Rev. 100, 1990, 183p. R.H. Holm, Coord. Chem. Rev. 100, 1990, 183p. S.U. Rehman, M. Mazhar, M. Amin, B. Sadiq, A. Xuequing, S. George, E. Khalid, M.K. Synth. React. Inorg. Met. Org. Nano-Met. Chem. 34, 1379 (2004). S.U. Rehman, M. Mazhar, M. Amin, B. Sadiq, A. Xuequing, S. George, E. Khalid, M.K. Synth. React. Inorg. Met. Org. Nano-Met. Chem. 34, 1379 (2004). I.O. Adeoye, O.O. Adelowo, M.A. Oladipo, O.A. Odunola. Comparison of Bactericidal and Fungicidal Activities of Cu(II) and Ni(II) Complexes of Para-Methoxy and Para-Hydroxy Benzoic Acid Hydrazide, Research Journal of Applied Sciences. 2, 5, 590-594 (2007). I.O. Adeoye, O.O. Adelowo, M.A. Oladipo, O.A. Odunola. Comparison of Bactericidal and Fungicidal Activities of Cu(II) and Ni(II) Complexes of Para-Methoxy and Para-Hydroxy Benzoic Acid Hydrazide, Research Journal of Applied Sciences. 2, 5, 590-594 (2007). W. Brostow, T. Datashvili, B. Huang. Polymer Engineering and Science. 292-296 (2008). W. Brostow, T. Datashvili, B. Huang. Polymer Engineering and Science. 292-296 (2008). Kh. Barbakadze, N. Lekshvili, D. Zurabishvili, Z. Pachulia, Zh. Gurjia, K. Giorgadze, G. Tsintsadze. 2nd International Caucasian Symposium on Polymers and Advanced Materials, Tbilisi, Georgia, 2010, p. 20. Kh. Barbakadze, N. Lekshvili, D. Zurabishvili, Z. Pachulia, Zh. Gurjia, K. Giorgadze, G. Tsintsadze. 2nd International Caucasian Symposium on Polymers and Advanced Materials, Tbilisi, Georgia, 2010, p. 20.