DATABASE ON THE STRUCTURE AND SEROTONIN TRANSPORTER INHIBITORY ACTIVITY OF KNOWN CHEMICAL COMPOUNDS

DOI:10.22138/2500-0918-2024-21-1-5-21

P.M. Vassiliev¹,², A.P. Sarapultsev¹,³, M.V. Komelkova¹,³, M.A. Perfilev¹,²,
\A.N. Kochetkov², I.A. Utepova¹, A.V. Zurochka¹, A.A. Musikhina¹,
I.S. Kritskiy³, R.V. Ibragimov¹,³

¹Federal State Autonomous Educational Institution of Higher Education
«South Ural State University (national research university)», Chelyabinsk, Russian Federation;
²Federal State Budgetary Educational Institution of Higher Education
«Volgograd State Medical University» of the Ministry of Health of the Russian Federation, Volgograd, Russian Federation;
³Institute of Immunology and Physiology of the Ural Branch of the Russian Academy
of Sciences, Yekaterinburg, Russian Federation

Abstract.
Aim: The study’s objective was the establishment of a meticulously curated database containing comprehensive information on the chemical structures and graded serotonin transporter inhibitory activity of well-documented chemical compounds.
Materials and Methods: The research utilized data pertaining to the 2D structural attributes and serotonin transporter (SERT) inhibitory activities of chemically tested compounds. The methodology encompassed the following steps: retrieval of initial data on the chemical structures and SERT inhibitory properties of known compounds from internationally recognized search engines, initial database construction involving the chemical structures and SERT inhibitory activity data, pharmacological scrutiny of the primary database to ascertain the desired SERT inhibitory activity, creation of a functional database based on the targeted criteria for subsequent analysis, cluster analysis to categorize known compounds according to their SERT inhibitory activity, identification and rectification of duplicate records, and the ultimate compilation of a thoroughly verified database comprising the chemical structure and graded SERT inhibitory activity of experimentally studied chemical compounds.
Conclusions: A meticulously verified database encompassing information on the chemical structure and SERT inhibitory activity of 3444 established compounds has been successfully developed. This database holds immense potential for future applications, particularly in the modeling of serotonergic regulatory mechanisms during cellular stress associated with inflammation and various functional disorders, utilizing advanced artificial intelligence methodologies.

Keywords:
database, chemical structure, serotonin transporter inhibitors, cellular stress, serotonergic regulatory mechanisms

There is no conflict of interest.
Contact details of the corresponding author:
Alexey P. Sarapultsev
a.sarapultsev@gmail.com
Received 07.12.2023
For citation:
Vassiliev P.M., Sarapultsev A.P., Komelkova M.V., Perfilev M.A., Kochetkov A.N., Utepova I.A., Zurochka A.V., Musikhina A.A., Kritskiy I.S., Ibragimov R.V. Database on the structure and serotonin transporter inhibitory activity of known chemical compounds. [Online] Vestn. Ural. Med. Akad. Nauki. = Journal of Ural Medical Academic Science. 2024, Vol. 21, no. 1, pp. 5–21. DOI:10.22138/2500-0918-2024-21-1-5-21 (In Russ)

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Authors
Pavel M. Vassiliev
Federal State Budgetary Educational Institution of Higher Education «Volgograd State Medical University» of the Ministry of Health of the Russian Federation
Doctor of Biological Sciences, senior researcher at the Higher Attestation Commission (Associate Professor)
Head of Laboratory for Information Technology in Pharmacology and Computer Modeling of Drugs for Research Center of Innovative Medicines with Pilot Industrial Production
pvassilev@mail.ru
Volgograd, Russian Federation

Alexey P. Sarapultsev
Institute of Immunology and Physiology of the Ural Branch of the Russian Academy of Sciences
Doctor of Biological Sciences
Head of Laboratory of Immunopathophysiology of IIP UB RAS
a.sarapultsev@gmail.com
Yekaterinburg, Russian Federation

Mariia V. Komelkova
Federal State Autonomous Educational Institution of Higher Education «South Ural State University (national research university)»
Doctor of Biological Sciences
Senior Researcher of Russian-Chinese Education and Research Center of System Pathology.
mkomelkova@mail.ru
Chelyabinsk, Russian Federation

Maksim A. Perfilev
Federal State Budgetary Educational Institution of Higher Education «Volgograd State Medical University» of the Ministry of Health of the Russian Federation
Junior researcher of Laboratory for Information Technology in Pharmacology and Computer Modeling of Drugs for Research Center of Innovative Medicines with Pilot Industrial Production
maxim.firu@yandex.com
Volgograd, Russian Federation

Andrey N. Kochetkov
Federal State Budgetary Educational Institution of Higher Education «Volgograd State Medical University» of the Ministry of Health of the Russian Federation
System administrator of Laboratory for Information Technology in Pharmacology and Computer Modeling of Drugs for Research Center of Innovative Medicines with Pilot Industrial Production
akocha@mail.ru
Volgograd, Russian Federation

Irina A. Utepova
Federal State Autonomous Educational Institution of Higher Education «South Ural State University (national research university)»
Doctor of Chemical Sciences, Associate Professor
Senior Researcher of Russian-Chinese Education and Research Center of System Pathology.
irina-utepova@yandex.ru
Chelyabinsk, Russian Federation

Aleksandr V. Zurochka
Federal State Autonomous Educational Institution of Higher Education «South Ural State University (national research university)»
Doctor of Medical Sciences, Professor
Head of Laboratory of Immunobiotechnology of Russian-Chinese Education and Research Center of System Pathology
av_zurochka@mail.ru
Chelyabinsk, Russian Federation

Alexandra A. Musikhina
Federal State Autonomous Educational Institution of Higher Education «South Ural State University (national research university)»
PhD in Chemistry
Senior Researcher of Russian-Chinese Education and Research Center of System Pathology.
alexa5330@yandex.ru
Chelyabinsk, Russian Federation
Igor S. Kritsky
Institute of Immunology and Physiology of the Ural Branch of the Russian Academy of Sciences
Graduate student
igor81218@gmail.com
Yekaterinburg, Russian Federation

Roman V. Ibragimov
Federal State Autonomous Educational Institution of Higher Education «South Ural State University (national research university)»
Research Assistant SUSU
ibragimovroman98@yandex.ru
Yekaterinburg, Russian Federation