Identification of 1, 4‐Dihydrothieno[3′, 2′:5, 6]thiopyrano[4, 3‐c]pyrazole Derivatives as Human 5‐Lipo‐oxygenase Inhibitors

Hu, Jianshu; Zhu, Wei; Meng, Hu; Liu, Ying; Wang, Xin; Hu, Chun

doi:10.1111/cbdd.12356

Cited by 7 publications

(1 citation statement)

References 16 publications

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“…Hu et al , in 2014, described the synthesis of a thiopyrano[4,3- c ]pyrazole derivative starting from 2-mercapto thiophene 216 (Scheme 54). 84 Treatment of the latter with acrylic acid led to the formation of 3-(thiophene-2ylthio)propanoic acid 288 , which on reaction with oxalyl chloride and tin chloride resulted in ketone 289 . The latter was converted to 290 by treatment with dimethyl oxalate, and subsequent reflux with hydrazine hydrate yielded 291 .…”

Section: Thiopyranopyrazolementioning

confidence: 99%

Update on thiopyran-fused heterocycle synthesis (2013–2024)

Deepthi,

Leena,

Krishnan

2024

Org. Biomol. Chem.

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Section: Thiopyranopyrazolementioning

confidence: 99%

Update on thiopyran-fused heterocycle synthesis (2013–2024)

Deepthi,

Leena,

Krishnan

2024

Org. Biomol. Chem.

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Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors

2016

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5-Lipoxygenase (5-LOX) is a key enzyme in the inflammatory path. Inhibitors of 5-LOX are useful for the treatment of diseases like arthritis, cancer, and asthma. We have collected a dataset including 220 human 5-LOX inhibitors for classification. A self-organizing map (SOM), a support vector machine (SVM), and a multilayer perceptron (MLP) algorithm were used to build models with selected descriptors for classifying 5-LOX inhibitors into active and weakly active ones. MACCS fingerprints were used in this model building process. The accuracy (Q) and Matthews correlation coefficient (MCC) of the best SOM model (Model 1A) were 86.49% and 0.73 on the test set, respectively. The Q and MCC of the best SVM model (Model 2A) were 82.67% and 0.64 on the test set, respectively. The Q and MCC of the best MLP model (Model 3B) were 84.00% and 0.67 on the test set, respectively. In addition, 180 inhibitors with bioactivities measured by fluorescence method were further used for a quantitative prediction. Multiple linear regression (MLR) and SVM algorithms were used to build models to predict the [Formula: see text] values. The correlation coefficients (R) of the MLR model (Model Q1) and the SVM model (Model Q2) were 0.72 and 0.74 on the test set, respectively.

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