Investigation of the regularities of the structure-activity relation in a series of chromone derivatives containing substitutes in the С-3 position
Abstract
The purpose of the study is the synthesis and study of the structure-activity relationship (SA) of chromone derivatives using quantum chemical parameters (QCP).
Material and methods. QCP of the synthesized compounds were calculated by the PM7 semi-empirical method (WinMopac 2016 program; Intel Xeon ES-1620 processor 3.5 Hz, 20 GB RAM). The results obtained were statistically processed.
Results and discussion. The use of the logical structural approach (LSA) made it possible to construct virtual structures that were subjected to preliminary pharmacological screening using the Way2Drug PASS Online program, which made it possible to select a number of structures that were further synthesized and studied in accordance with the prediction.
Conclusions. Regularities of SA between pharmacological activity and QCP of chromone derivatives were revealed.
About the Authors
E. Т. Oganesyan
Пятигорский медико-фармацевтический институт-филиал ФГБОУ ВО «Волгоградский государственный медицинский университет» Минздрава России
Russian Federation
Russian Federation
V. M. Rukovitsina
Пятигорский медико-фармацевтический институт-филиал ФГБОУ ВО «Волгоградский государственный медицинский университет» Минздрава России
Russian Federation
Russian Federation
V. T. Abaev
ФГБОУ ВО «Северо-Осетинский государственный университет им. К.Л. Хетагурова»
Russian Federation
Russian Federation
D. I. Pozdnyakov
Пятигорский медико-фармацевтический институт-филиал ФГБОУ ВО «Волгоградский государственный медицинский университет» Минздрава России
Russian Federation
Russian Federation
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Review
For citations:
Oganesyan E.Т., Rukovitsina V.M., Abaev V.T., Pozdnyakov D.I. Investigation of the regularities of the structure-activity relation in a series of chromone derivatives containing substitutes in the С-3 position. Bashkortostan Medical Journal. 2023;18(2):44-47. (In Russ.)
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