3D-QSAR and 3D-QSSR studies of thieno[2,3-d]pyrimidin-4-yl hydrazone analogues as CDK4 inhibitors by CoMFA analysis

Cai, Bao-qin; Jin, Haixiao; Yan, Xiaojun; Zhu, Peng; Hu, Guixiang

doi:10.1038/aps.2013.105

Cited by 21 publications

(7 citation statements)

References 17 publications

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“…Obviously, these results provide valuable information for the design of a potential CDK4 inhibitor. Indeed, the production of statistically reliable 3D-QSAR (threedimensional quantitative structure-activity relationship) and 3D-QSSR (three-dimensional quantitative structure selectivity relationship) models derived from TP-4-yl hydrazone analogues (48 samples) as determined by CoMFA analysis has also been reported[75]. CoMFA (comparative molecular field analysis) contour maps that were in good agreement with the…”

mentioning

confidence: 75%

Recent developments regarding the use of thieno[2,3-d]pyrimidin-4-one derivatives in medicinal chemistry, with a focus on their synthesis and anticancer properties

Bozorov

Zhao

Элмурадов

et al. 2015

European Journal of Medicinal Chemistry

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mentioning

confidence: 75%

Recent developments regarding the use of thieno[2,3-d]pyrimidin-4-one derivatives in medicinal chemistry, with a focus on their synthesis and anticancer properties

Bozorov

Zhao

Элмурадов

et al. 2015

European Journal of Medicinal Chemistry

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“…Thirty-two compounds in the test set were selected randomly and included compounds with a uniformly distributed range of pIC 50 values from 3.336 to 6.658, covering more than 3 log units, which is fit for 3D QSAR studies [ 26 ]. The conformation of the most active compound, 79 , was selected as a template structure to sketch the rest of the molecules [ 27 ]. The complete dataset (1–132) taken for study is shown in Table 3 .…”

Section: Methodsmentioning

confidence: 99%

Molecular Modeling Studies on Carbazole Carboxamide Based BTK Inhibitors Using Docking and Structure-Based 3D-QSAR

Gao

et al. 2018

IJMS

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Rheumatoid arthritis (RA) is the second common rheumatic immune disease with chronic, invasive inflammatory characteristics. Non-steroidal anti-inflammatory drugs (NSAIDs), slow-acting anti-rheumatic drugs (SAARDs), or glucocorticoid drugs can improve RA patients’ symptoms, but fail to cure. Broton’s tyrosine kinase (BTK) inhibitors have been proven to be an efficacious target against autoimmune indications and B-cell malignancies. Among the current 11 clinical drugs, only BMS-986142, classified as a carbazole derivative, is used for treating RA. To design novel and highly potent carbazole inhibitors, molecular docking and three dimensional quantitative structure–activity relationship (3D-QSAR) were applied to explore a dataset of 132 new carbazole carboxamide derivatives. The established comparative molecular field analysis (CoMFA) (q2 = 0.761, r2 = 0.933) and comparative molecular similarity indices analysis (CoMSIA) (q2 = 0.891, r2 = 0.988) models obtained high predictive and satisfactory values. CoMFA/CoMSIA contour maps demonstrated that bulky substitutions and hydrogen-bond donors were preferred at R1 and 1-position, respectively, and introducing hydrophilic substitutions at R1 and R4 was important for improving BTK inhibitory activities. These results will contribute to the design of novel and highly potent BTK inhibitors.

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“…Potential CDK4 inhibitors can be designed by taking these preliminary results in consideration from obtained results. Indeed, the production of statistically reliable 3D‐QSAR (three‐dimensional quantitative structure activity relationship) and 3D‐QSSR (three‐dimensional quantitative structure selectivity relationship) models derived from TP‐4‐yl hydrazone analogs (48 samples) as determined by CoMFA analysis has also been reported .…”

Section: Tyrosine Kinasesmentioning

confidence: 99%

Medicinal Attributes of Thienopyrimidine Based Scaffold Targeting Tyrosine Kinases and Their Potential Anticancer Activities

Ghith

Ismail

Youssef

et al. 2017

Archiv der Pharmazie

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Thienopyrimidines (TP), comprising a thiophene ring fused with pyrimidine, are famous bioisosteres to purines, an essential part of the human metabolome. This scaffold has become an interesting structural element in the development of pharmaceutical compounds, due to their wide spectrum applications as cytotoxic agents against different types of human cancer cell lines, cGMP phosphodiesterase inhibitors, and anti-viral, anti-inflammatory, and anti-microbial agents. The structural similarity of this scaffold with adenine made it an excellent moiety to be used in the design of kinase inhibitors. This review focuses on the chemistry of thienopyrimidine derivatives, their potential activities against various kinases, and their structure-activity relationship studies.

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3D-QSAR and 3D-QSSR studies of thieno[2,3-d]pyrimidin-4-yl hydrazone analogues as CDK4 inhibitors by CoMFA analysis

Abstract: These two models provide useful information to guide drug design strategies aimed at obtaining potent and selective CDK4 inhibitors.

Cited by 21 publications

References 17 publications

Recent developments regarding the use of thieno[2,3-d]pyrimidin-4-one derivatives in medicinal chemistry, with a focus on their synthesis and anticancer properties

Recent developments regarding the use of thieno[2,3-d]pyrimidin-4-one derivatives in medicinal chemistry, with a focus on their synthesis and anticancer properties

Molecular Modeling Studies on Carbazole Carboxamide Based BTK Inhibitors Using Docking and Structure-Based 3D-QSAR

Medicinal Attributes of Thienopyrimidine Based Scaffold Targeting Tyrosine Kinases and Their Potential Anticancer Activities

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