In chemical reaction engineering, simulations are useful for investigating and optimizing a particular reaction process or system. 553-97-9, Name is 2-Methylcyclohexa-2,5-diene-1,4-dione, SMILES is O=C1C(C)=CC(C=C1)=O, belongs to naphthyridine compound. In a document, author is Gurjar, Vinod Kumar, introduce the new discover, Electric Literature of 553-97-9.
New 1,8-naphthyridine-3-carboxylic acid derivatives were designed, synthesized and evaluated for their in vivo antihistaminic activity on guinea pig trachea by using chlorpheniramine as the standard drug. It was found that compound 5a1 displayed a promising bronchorelaxant effect in conscious guinea pigs using the in vivo model. A molecular docking study was performed to understand the molecular interaction and binding mode of the compounds in the active site of the H1 receptor. Furthermore, in silico computational studies were also performed to predict the binding modes and pharmacokinetic parameters of these derivatives. Prior to the start of experimental lab work, PASS software was used to predict the biological activities of these compounds. An in silico PASS, Swiss ADME assisted docking approach was found to be suitable to derive and synthesize effective antihistaminic agents for the present study.
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Reference:
1,8-Naphthyridine – Wikipedia,
,1,8-Naphthyridine | C8H6N2 – PubChem