QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors

Tinkov, O V; Va, Grigor'ev; Grigoreva, L. D.; Осипов, В. Н.; Колотаев, А. В.; Khachatryan, D. S.

doi:10.1080/1062936x.2022.2092210

Cited by 5 publications

(3 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…(CUDC-101) [27] was the first erlotinib/SAHA merge developed by the Curis Inc. team (Figure 4). [28] were the most active synthesized compounds which had a quinazoline ring. They displayed HDAC 6 inhibition potency with IC 50 values of 3.25 nM and 0.04 nM, respectively.…”

Section: Quinazoline-based Hdac Inhibitorsmentioning

confidence: 99%

See 1 more Smart Citation

Harnessing pyrimidine as a building block for histone deacetylase inhibitors

Badran

Abbas

Fujita

et al. 2023

Archiv der Pharmazie

View full text Add to dashboard Cite

Histone deacetylase (HDAC) inhibitors are well‐established multifaceted bioactive agents against tumors and neurodegenerative disorders. Pyrimidine and its fused and substituted derivatives were employed as a surface recognition moiety of HDAC inhibitors. De facto, the literature was loaded with different success stories of pyrimidine‐based HDAC inhibitors that garnered much interest. Provoked by our continuous interest in HDAC inhibitors, we summarized and elaborated on the successful harnessing of the pyrimidine scaffold in this regard. Furthermore, we dissect our perspective that may guide medicinal chemists for an effective future design of more active chemotherapeutic agents with potential clinical applications.

show abstract

Section: Quinazoline-based Hdac Inhibitorsmentioning

confidence: 99%

“…Also, O. V. Tinkov et al utilized QSAR analysis for the optimization of HDAC inhibitors. Compounds 7a,b [ 28 ] were the most active synthesized compounds which had a quinazoline ring. They displayed HDAC 6 inhibition potency with IC 50 values of 3.25 nM and 0.04 nM, respectively.…”

Section: Hdac Inhibitors Contain Pyrimidine or Fused Pyrimidine As A ...mentioning

confidence: 99%

Harnessing pyrimidine as a building block for histone deacetylase inhibitors

Badran

Abbas

Fujita

et al. 2023

Archiv der Pharmazie

View full text Add to dashboard Cite

show abstract

“…After a validation process, the obtained model can be used for predicting the activity of untested molecules only from their descriptor values [9]. The QSAR methodology is commonly used in the discovery of new drugs and for estimating the toxicity of chemicals (see, e.g., [11][12][13][14]). It has been also applied to the identification of new mosquito repellents to apply on the skin and fabrics [15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Nonlinear SAR Modelling of Mosquito Repellents for Skin Application

Devillers,

Larghi,

Sartor

et al. 2023

Toxics

View full text Add to dashboard Cite

Finding new marketable mosquito repellents is a complex and time-consuming process that can be optimized via modelling. In this context, a SAR (Structure–Activity Relationship) model was designed from a set of 2171 molecules whose actual repellent activity against Aedes aegypti was available. Information-rich descriptors were used as input neurons of a three-layer perceptron (TLP) to compute the models. The most interesting classification model was a 20/6/2 TLP showing 94% and 89% accuracy on the training set and test set, respectively. A total of 57 other artificial neural network models based on the same architecture were also computed. This allowed us to consider all chemicals both as training and test set members in order to better interpret the results obtained with the selected model. Most of the wrong predictions were explainable. The 20/6/2 TLP model was then used for predicting the potential repellent activity of new molecules. Among them, two were successfully evaluated in vivo.

show abstract

HDAC1 PREDICTOR: a simple and transparent application for virtual screening of histone deacetylase 1 inhibitors

Tinkov

Grigoreva

et al. 2022

SAR and QSAR in Environmental Research

View full text Add to dashboard Cite

QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors

Cited by 5 publications

References 50 publications

Harnessing pyrimidine as a building block for histone deacetylase inhibitors

Harnessing pyrimidine as a building block for histone deacetylase inhibitors

Nonlinear SAR Modelling of Mosquito Repellents for Skin Application

HDAC1 PREDICTOR: a simple and transparent application for virtual screening of histone deacetylase 1 inhibitors

Contact Info

Product

Resources

About