药效团
化学
乙酰胺
尿素酶
硫脲
对接(动物)
组合化学
立体化学
酶
李宾斯基五定律
活动站点
生物信息学
有机化学
生物化学
护理部
基因
医学
作者
Nouraddin Hosseinzadeh,Mohammad Nazari Montazer,Maryam Mohammadi‐Khanaposhtani,Yousef Valizadeh,Massoud Amanlou,Mohammad Mahdavi
标识
DOI:10.1002/slct.202203297
摘要
Abstract Urease is an important target for the treatment of Helicobacter pylori infection. In this study, several pharmacophores for the inhibition of urease were considered and coupled to design new molecules capable of acting as potent urease inhibitors. Literature review reveals that barbituric‐hydrazine, phenoxy‐1,2,3‐triazole, and acetamide moieties are pharmacophores for urease inhibition. Therefore, in this study, the barbituric‐hydrazine‐phenoxy‐1,2,3‐triazole‐acetamide scaffold was designed and twelve derivatives 9 a – l of it were synthesized and evaluated. The urease inhibition assay of these compounds revealed that all new title compounds, except for one compound, with IC 50 values of 0.73 to 5.27 μM were more potent than standard inhibitor thiourea. The most potent compound inhibited urease in a mixed‐type inhibition mode and interacted as well with the urease active site. In silico drug‐likeness and toxicity studies of the most potent compounds predicted that these compounds passed successfully Lipinski's rule of five and had no carcinogenicity on the rat.
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