Title : Cholinesterase Inhibitory and Anti-Inflammatory Activity of the Naphtho- and Thienobenzo-Triazole Photoproducts: Experimental and Computational Study - Mlakic_2023_Int.J.Mol.Sci_24_14676 |
Author(s) : Mlakic M , Faraho I , Odak I , Kovacevic B , Raspudic A , Sagud I , Bosnar M , Skoric I , Baric D |
Ref : Int J Mol Sci , 24 : , 2023 |
Abstract :
New 1,2,3-triazolo(thieno)stilbenes were synthesized as mixtures of isomers and efficiently photochemically transformed to their corresponding substituted thienobenzo/naphtho-triazoles in high isolated yields. The resulting photoproducts were studied as acetyl- (AChE) and butyrylcholinesterase (BChE) inhibitors without or with interconnected inhibition potential of TNF-alpha cytokine production. The most promising anti-inflammatory activity was shown again by naphtho-triazoles, with a derivative featuring 4-pentenyl substituents exhibiting notable potential as a cholinesterase inhibitor. To identify interactions between ligands and the active site of cholinesterases, molecular docking was performed for the best potential inhibitors. Additionally, molecular dynamics simulations were employed to assess and validate the stability and flexibility of the protein-ligand complexes generated through docking. |
PubMedSearch : Mlakic_2023_Int.J.Mol.Sci_24_14676 |
PubMedID: 37834138 |
Mlakic M, Faraho I, Odak I, Kovacevic B, Raspudic A, Sagud I, Bosnar M, Skoric I, Baric D (2023)
Cholinesterase Inhibitory and Anti-Inflammatory Activity of the Naphtho- and Thienobenzo-Triazole Photoproducts: Experimental and Computational Study
Int J Mol Sci
24 :
Mlakic M, Faraho I, Odak I, Kovacevic B, Raspudic A, Sagud I, Bosnar M, Skoric I, Baric D (2023)
Int J Mol Sci
24 :