| Title |
Synthesis and in silico analysis of 3-(1-(3-tolyl)thioureido)propanoic acid derivatives as arachidonic acid metabolic pathway inhibitors / |
| Authors |
Gruodis, Simonas ; Anusevičius, Kazimieras ; Grybaitė, Birutė ; Jonuškienė, Ilona ; Sapijanskaitė-Banevič, Birutė ; Mickevičius, Vytautas |
| DOI |
10.15388/Proceedings.2024.46 |
| ISBN |
9786090710517 |
| Full Text |
|
| Is Part of |
Open readings 2024: the 67th international conference for students of physics and natural sciences: book of abstracts / editors: M. Keršys, R. Naina, V. Adomaitis, E. Maskvytis.. Vilnius : Vilnius University Press, 2024. p. 304.. ISBN 9786090710517 |
| Abstract [eng] |
Arachidonic acid metabolism to leukotrienes catalysed by 5-lipoxygenase (5-LOX) inhibition is a potential target for inflammation modulation [1]. Molecular docking is an important component of drug discovery process. It is the most common computional structure-based drug desing method and has been widely used since 1980s [2]. This process allows researchers to screen large databases of theoretical compounds which can be focused down and then tested experimentaly. Molecular docking comprises of two separate algorithms. Sampling algorithm predicts confirmations which ligand can assume in the active pocket. And a scoring function which predicts binding energy between ligand and an anctive pocket [3]. [...]. |
| Published |
Vilnius : Vilnius University Press, 2024 |
| Type |
Conference paper |
| Language |
English |
| Publication date |
2024 |
| CC license |
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