Ligand-based studies on cis-stilbene derivatives as cyclo-oxygenase inhibitors

Bouakouk-Chitti, Zohra; Feddal, Samira; Meyar, Meriem; Kellou-Taîri, Safia

doi:10.1007/s00044-017-1890-1

Cited by 2 publications

(1 citation statement)

References 26 publications

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“…They also performed molecular docking simulations and protein–ligand interaction pattern analyses . From 2016 to 2018, a number of 2D- − and 3D-QSAR studies − on small data sets with different COX-2 inhibitor scaffolds, such as dihydropyridine and hydroquinoline derivatives, indole derivatives, 1,5-disubstituted tetrazoles, hydroquinoline and thiazinan-4-one derivatives, resveratrol derivatives, , and cis -stilbene derivatives, have been reported. In addition, several molecular docking studies , and molecular dynamics simulations were also carried out.…”

Section: Introductionmentioning

confidence: 99%

Classification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods

Qin

Yang

Zhang

et al. 2019

J. Chem. Inf. Model.

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This work reports the classification study conducted on the biggest COX-2 inhibitor data set so far. Using 2925 diverse COX-2 inhibitors collected from 168 pieces of literature, we applied machine learning methods, support vector machine (SVM) and random forest (RF), to develop 12 classification models. The best SVM and RF models resulted in MCC values of 0.73 and 0.72, respectively. The 2925 COX-2 inhibitors were reduced to a data set of 1630 molecules by removing intermediately active inhibitors, and 12 new classification models were constructed, yielding MCC values above 0.72. The best MCC value of the external test set was predicted to be 0.68 by the RF model using ECFP_4 fingerprints. Moreover, the 2925 COX-2 inhibitors were clustered into eight subsets, and the structural features of each subset were investigated. We identified substructures important for activity including halogen, carboxyl, sulfonamide, and methanesulfonyl groups, as well as the aromatic nitrogen atoms. The models developed in this study could serve as useful tools for compound screening prior to lab tests.

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Section: Introductionmentioning

confidence: 99%

Classification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods

Qin

Yang

Zhang

et al. 2019

J. Chem. Inf. Model.

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Natural COX-2 Inhibitors as Promising Anti-inflammatory Agents: An Update

Cui

Jia

2021

CMC

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: COX-2, a key enzyme that catalyzed the rate-limiting steps in the conversion of arachidonic acid to prostaglandins, played a pivotal role in inflammatory process. Different from other family members, COX-2 was barely detectable in normal physiological conditions and highly inducible during acute inflammatory response of human bodies to injuries or infections. Therefore, the therapeutic utilization of selective COX-2 inhibitors has already been considered as an effective approach for the treatment of inflammation with diminished side effects. Currently, both traditional and newer NSAIDs are the commonly prescribed medications that treat inflammatory disease by targeting COX-2. However, due to the cardiovascular side-effects of the NSAIDs, finding reasonable alternatives for these frequently prescribed medicines are a hot spot in medicinal chemistry research. Naturally-occurring compounds have been reported to inhibit COX-2, thereby possessing beneficial effects against inflammation and certain cell injury. The review mainly concentrated on recently identified natural products and derivatives as COX-2 inhibitors, the characteristics of their structural core scaffolds, their anti-inflammatory effects, molecular mechanisms for enzymatic inhibition and related structure-activity relationships. According to the structural features, the natural COX-2 inhibitors were mainly divided into the following categories: natural phenols, flavonoids, stilbenes, terpenoids, quinones and alkaloids. Apart from the anti-inflammatory activities, a few dietary COX-2 inhibitors from nature origin also exhibited chemopreventive effects by targeting COX-2-mediated carcinogenesis. The utilization of these natural remedies in future cancer prevention was also discussed. In all, the survey on the characterized COX-2 inhibitors from natural sources paths the further development of more potent and selective COX-2 inhibitors in the future.

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Ligand-based studies on cis-stilbene derivatives as cyclo-oxygenase inhibitors

Cited by 2 publications

References 26 publications

Classification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods

Classification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods

Natural COX-2 Inhibitors as Promising Anti-inflammatory Agents: An Update

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