Study of the effect of modification of the structure of a new derivative of quinazoline–4(3h)–one on fatty acid synthase (FAS) Mycobacterium
- 作者: Starikova A.A.1, Samotrueva M.A.1, Zolotareva N.V.2, Tsibizova A.A.3, Merezhkina D.V.4, Ozerov A.A.4
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隶属关系:
- Astrakhan State Medical University of the Ministry of Health of Russia
- V.N. Tatishchev Astrakhan State University
- Astrakhan State Medical University GMU of the Ministry of Health of Russia
- Volga State Medical University of the Ministry of Health of Russia
- 期: 卷 26, 编号 7 (2023)
- 页面: 34-40
- 栏目: Pharmaceutical chemistry
- URL: https://bakhtiniada.ru/1560-9596/article/view/250529
- DOI: https://doi.org/10.29296/25877313-2023-07-05
- ID: 250529
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详细
Relevance. Tuberculosis remains one of the main causes of disability and mortality from infectious diseases worldwide. The discovery of phenotypically tolerant subpopulations of pathogen persisters has called into question the possibilities of known anti-tuberculosis drugs. In this connection, the search and development of new effective anti-tuberculosis drugs is an important direction in the development of modern pharmacology. Currently, it is relevant to consider substances of the quinazoline nature as antimicrobial agents that exhibit antitubercular activity.
The aim of the work is computer modeling of the interaction of new derivatives of quinazoline–4(3H)–oh with NAD(H) in order to predict the possibility of influencing the fatty acid synthase (FAS) Mycobacterium.
Material and methods. Modeling of intermolecular complexes in the interaction system of new derivatives of quinazoline-4(3H)–on – VMA–17–04 and VMA–13–05 with the oxidized form of NAD+ was carried out using the quantum chemical semi-empirical PM7 method implemented in the MOPAC 2016 program.
Conclusions. The VMA–13–05 derivative, being in stable conformation I, forms an adduct with NAD+ having optimal energy characteristics. This interaction can be considered as one of the stages of the biochemical pathway of suppressing the activity of FAS synthase, which takes part in the synthesis of mycolic acids and leads to the death of Mycobacterium cells.
作者简介
A. Starikova
Astrakhan State Medical University of the Ministry of Health of Russia
编辑信件的主要联系方式.
Email: alhimik.83@mail.ru
Senior Lecturer of the Department of Chemistry of the Faculty of Pharmacy
俄罗斯联邦, AstrakhanM. Samotrueva
Astrakhan State Medical University of the Ministry of Health of Russia
Email: ms1506@mail.ru
Dr.Sc. (Med.), Professor, Head of the Department of Pharmacognosy, Pharmaceutical Technology and Biotechnology
俄罗斯联邦, AstrakhanN. Zolotareva
V.N. Tatishchev Astrakhan State University
Email: zoloto.chem@mail.ru
Ph.D. (Eng.), Associate Professor of the Department of Analytical and Physical Chemistry
俄罗斯联邦, AstrakhanA. Tsibizova
Astrakhan State Medical University GMU of the Ministry of Health of Russia
Email: sasha3633@yandex.ru
Ph.D. (Pharm.), Associate Professor of the Department of Pharmacognosy, Pharmaceutical Technology and Biotechnology
俄罗斯联邦, AstrakhanD. Merezhkina
Volga State Medical University of the Ministry of Health of Russia
Email: merezhkinad@mail.ru
Post-graduate Student of the Department of Pharmaceutical and Toxicological Chemistry
俄罗斯联邦, VolgogradA. Ozerov
Volga State Medical University of the Ministry of Health of Russia
Email: prof_ozerov@yahoo.com
Dr.Sc. (Chem.), Professor, Head of the Department of Pharmaceutical and Toxicological Chemistry
俄罗斯联邦, Volgograd参考
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