Molecular docking of new thiosemicarbazones in the base 2-oxo-6-phenylhexa-3,5-dienoic acid
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2024-05-04 07:51
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544.142.3:547.497 (3)
Structura chimică a materiei (98)
Chimie organică (486)
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CIURSIN, Andrei, RUSNAC, Roman, GULYA, Aurelian. Molecular docking of new thiosemicarbazones in the base 2-oxo-6-phenylhexa-3,5-dienoic acid. In: Natural sciences in the dialogue of generations, 14-15 septembrie 2023, Chişinău. Chişinău: Centrul Editorial-Poligrafic al USM, 2023, p. 204. ISBN 978-9975-3430-9-1.
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Natural sciences in the dialogue of generations 2023
Conferința "Natural sciences in the dialogue of generations"
Chişinău, Moldova, 14-15 septembrie 2023

Molecular docking of new thiosemicarbazones in the base 2-oxo-6-phenylhexa-3,5-dienoic acid

CZU: 544.142.3:547.497

Pag. 204-204

Ciursin Andrei, Rusnac Roman, Gulya Aurelian
 
Moldova State University
 
Proiecte:
 
Disponibil în IBN: 19 octombrie 2023


Rezumat

The major biological potential that thiosemicarbazones possess is due to the target centers in their structure, showing antimicrobial, antitumor and antioxidative activities. Using PASS online, target proteins with which the synthesized thiosemicarbazone (HL) can interact were predicted. From the string obtained, Serine/threonine-protein kinase was chosen because it had the highest score (0.65). Optimization of the geometry of the thiosemicarbazone (HL) was done with "Avogadro". Molecular docking was performed with "AutoDock Vina" and visualized with CB-Dock2 (Figure).Figure. The structural formula of thiosemicarbazone HL and molecular docking The substance has a strong hydrogen bond with threonine. It is known that blocking threonine in the active site of the protein leads to its inactivation. This means that the synthesized substance has the potential to inactivate the Serine/threonine-protein kinase Sgk3, which is responsible for cell growth and proliferation.

Cuvinte-cheie
Thiosemicarbazones, Molecular docking, 2-oxo-6-phenylhexa-3, 5-dienoic acid