Synthesis, quantum-chemical calculations and virtual screening of the alkaloid cytisine derivatives
Цитизин алкалоиды туындыларының синтезі, кванттық-химиялық есептеулері және олардың виртуалды скринингі
Синтез, квантово-химические расчеты производных алкалоида цитизина и их виртуальный скрининг
Seitovich N.Z. Kenesbekovna M.G. Viktorovna M.Y. Rysbekovna Z.A. Mukhtarovich T.D. Muboryakovich T.К. Satybaldievna M.A. Aktayevich N.O.
2021E.A.Buketov Karaganda State University Publish House
Bulletin of the Karaganda University Chemistry Series
2021#104Issue 421 - 29 pp.
The synthesis of some cytisine derivatives was carried out in the work. The article provides the data of quantum-chemical calculation and virtual screening of the alkaloid cytisine derivatives synthesized. At the same time, the reaction centers of the cytisine derivatives molecules were determined. In order to study the reactivity of the derivatives obtained (namely cinnamoylcytisine, lipoylcytisine, and cytisinylisoalantholactone) the quantum-chemical calculations were conducted to determine the energy and charge characteristics of the molecules. The results indicate a sufficient thermodynamic stability of the cinnamoylcytisine and lipoylcytisine molecules. The cytisinylisoalantholactone molecule is not stable according to the results of quantum chemical calculations. The data on the energy values of the frontier molecular orbitals show that, in general, all molecules exhibit electrophilic properties. A bioprediction was implemented using PASS (Prediction of Activity Spectra for Substances) as one of the most efficient and well-known computer program with the aim of detailed study and the probable establishment of the biological activity of the synthesized cytisine derivatives. Based on the results of virtual screening, promising types of alkaloid cytisine derivatives were identified, which are potential sources of original drugs.
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Karaganda Medical University, Gogol str., 40, Karaganda, 100000, Kazakhstan
Karaganda University of the name of academician E.A. Buketov, Universitetskaya str., 28, Karaganda, 100024, Kazakhstan
Karaganda Technical University, N. Nazarbayev str., 56, Karaganda, 100010, Kazakhstan
Karaganda University of the name of academician E.A. Buketov, Universitetskaya str., 28, Karaganda, 100028, Kazakhstan
LLP “Institute of Organic Synthesis and Coal Chemistry”, Alikhanov str. 1, Karaganda, 100000, Kazakhstan
Karaganda Medical University
Karaganda University of the name of academician E.A. Buketov
Karaganda Technical University
Karaganda University of the name of academician E.A. Buketov
LLP “Institute of Organic Synthesis and Coal Chemistry”
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