Novel pyrazoline derivatives as bi-inhibitor of COX-2 and B-Raf in treating cervical carcinoma

Yu, Min-Min; Yang, Hui; Wu, K.; Ji, Ying; Ju, Lin; Lü, Xiaoyuan

doi:10.1016/j.bmc.2014.05.059

Cited by 30 publications

(14 citation statements)

References 25 publications

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“…Among the reported activities, it is important to note that pyrazolines are not only useful in treatment of various cancer types, including brain, bone, mouth, esophagus, stomach, liver, bladder, pancreas, cervix, lung, breast, colon, rectum, and prostate cancers, but also some of them act as cancer chemopreventive agents [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23]. In many studies, pyrazoline derivatives were reported as epidermal growth factor receptor tyrosine kinase (EGFR-TK) inhibitors [19], aurora kinase inhibitors [20], COX-2/B-Raf inhibitors [21], telomerase inhibitors [22], tubulin assembling inhibitors [23]. Additionally, 1,3,4-oxadiazole has emerged as an important scaffold owing to its metabolic profile and ability to engage in hydrogen bonding with receptor site.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Evaluation of New Pyrazoline Derivatives as Potential Anticancer Agents

et al. 2015

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New pyrazoline derivatives were synthesized and evaluated for their cytotoxic effects on AsPC-1 human pancreatic adenocarcinoma, U87 and U251 human glioblastoma cell lines. 1-[((5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl)thio)acetyl]-3-(2-thienyl)-5-(4-chlorophenyl)-2-pyrazoline (11) was found to be the most effective anticancer agent against AsPC-1 and U251 cell lines, with IC50 values of 16.8 µM and 11.9 µM, respectively. Tumor selectivity of compound 11 was clearly seen between Jurkat human leukemic T-cell line and human peripheral blood mononuclear cells (PBMC). Due to its promising anticancer activity, compound 11 was chosen for apoptosis/necrosis evaluation and DNA-cleavage analysis in U251 cells. Compound 11-treated U251 cells exhibited apoptotic phenotype at low concentration (1.5 µM). DNA-cleaving efficiency of this ligand was more significant than cisplatin and was clearly enhanced by Fe(II)-H2O2-ascorbic acid systems. This result pointed out the relationship between the DNA cleavage and the cell death.

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Section: Introductionmentioning

confidence: 99%

Synthesis and Evaluation of New Pyrazoline Derivatives as Potential Anticancer Agents

et al. 2015

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“…A + le point change was applied as the electrostatic potential probe when the dielectric constant related to distance was for mimicking the effect of solvent. Concerning the van der Waals potential, a carbon atom was used, whose radius equaled 1.73 Å, as the probe [25]. We utilized energy grids as signifiers to build a partial least-squares model and used the "Create 3D QSAR Model" protocol in Discovery Studio 3.1 to establish 3D QSAR models.…”

Section: Development Of 3d Qsar Model and Qsarb-vsmentioning

confidence: 99%

Identifying Novel ATX Inhibitors via Combinatory Virtual Screening Using Crystallography-Derived Pharmacophore Modelling, Docking Study, and QSAR Analysis

Ren

Zhang

2020

Molecules

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Autotaxin (ATX) is considered as an interesting drug target for the therapy of several diseases. The goal of the research was to detect new ATX inhibitors which have novel scaffolds by using virtual screening. First, based on two diverse receptor-ligand complexes, 14 pharmacophore models were developed, and the 14 models were verified through a big test database. Those pharmacophore models were utilized to accomplish virtual screening. Next, for the purpose of predicting the probable binding poses of compounds and then carrying out further virtual screening, docking-based virtual screening was performed. Moreover, an excellent 3D QSAR model was established, and 3D QSAR-based virtual screening was applied for predicting the activity values of compounds which got through the above two-round screenings. A correlation coefficient r2, which equals 0.988, was supplied by the 3D QSAR model for the training set, and the correlation coefficient r2 equaling 0.808 for the test set means that the developed 3D QSAR model is an excellent model. After the filtering was done by the combinatory virtual screening, which is based on the pharmacophore modelling, docking study, and 3D QSAR modelling, we chose nine potent inhibitors with novel scaffolds finally. Furthermore, two potent compounds have been particularly discussed.

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“…A set of 58 compounds with dihydropyrazole sulphonamides and triaryl pyrazoline derivatives were considered [17] [18] [19] [20] from our earlier work. The inhibitory activities of these derivatives reported in terms of IC50 in micromolar were transformed into their corresponding logarithmic values in order to overcome overlapping data.…”

Section: Data Setmentioning

confidence: 99%

Computational Analysis and Application of Regression Model to Screen a 32 Compound Dataset as COX-2 inhibitors using Modified k-means Algorithm

Rao¹,

Adimulam²

2016

IJCA

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Selective inhibition of COX-2 provided a new class of anti inflammatory, analgesic, and antipyretic drugs with significantly reduced side effects. It has been reported that inhibiting COX-2 could also be an important strategy for preventing or treating a number of cancers. We report a modified k-means clustering algorithm to cluster groups of compounds obtained from regression analysis along with few compounds which were non-tested against COX-2 and screened them using regression model. The regression model due to its high predictive ability can be utilized as an alternative aid to the costly and time consuming experiments for recognizing and determining compounds with high COX-2 binding affinity. Hence, a group of new derivatives from literature are subjected to screening utilizing the produced model. A set of 32 compounds with pyrazole ring as main nucleus was selected from a published review paper. We present a modification of k-means algorithm that efficiently searches data to cluster points by computing sum of squares within each cluster which makes the program to select the most promising subset of classes for clustering. From a set of 32 compounds, only the top 5 compounds are combined with 58 molecule data set to perform cluster analysis. From the analysis it is evidenced that k-means clustering algorithm is able to group data objects of all molecules based on the 3 centroids provided and all top 5 compounds appear to be centred on one spade whereas Celecoxib appeared in another cluster.

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Novel pyrazoline derivatives as bi-inhibitor of COX-2 and B-Raf in treating cervical carcinoma

Cited by 30 publications

References 25 publications

Synthesis and Evaluation of New Pyrazoline Derivatives as Potential Anticancer Agents

Synthesis and Evaluation of New Pyrazoline Derivatives as Potential Anticancer Agents

Identifying Novel ATX Inhibitors via Combinatory Virtual Screening Using Crystallography-Derived Pharmacophore Modelling, Docking Study, and QSAR Analysis

Computational Analysis and Application of Regression Model to Screen a 32 Compound Dataset as COX-2 inhibitors using Modified k-means Algorithm

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