Selective HDAC inhibitors with potent oral activity against leukemia and colorectal cancer: Design, structure-activity relationship and anti-tumor activity study

Study on anti breast cancer activity of 3-substituted 4-anilino coumarin derivatives by using quantitative structure-activity relationship (QSAR) has been performed. The structures and the activity data were literatured from Guoshun et al. experiment. The molecular and electronic molecule properties were obtained from DFT/BPV86 6-31G method calculation after was through methods validation. The QSAR analysis were shown by Multi Linear Regression method (MLR). The best model of obtained for 3-substituted 4-anilino coumarin derivatives is: Log IC50 = 5.905 + (0.936 x qC1) + (-8.225 x qC8) + (-0.582 x qC13) + (11.273 x qC15) + (0.869 x ∆E) ; n = 26; r2= 0.704; Fcal/Ftab = 2.462; SEE = 0.184.

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Rational Design, Structure–Activity Relationship, and Immunogenicity of Hypoallergenic Pru p 3 Variants

Molecular Nutrition & Food Research ◽

10.1002/mnfr.201900336 ◽

2019 ◽

Vol 63 (18) ◽

pp. 1900336 ◽

Cited By ~ 3

Author(s):

Stephanie Eichhorn ◽

Angelika Hörschläger ◽

Markus Steiner ◽

Josef Laimer ◽

Bettina M Jensen ◽

...

Keyword(s):

Rational Design ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Structure Activity ◽

Design Structure ◽

Pru P 3

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Design, Structure–Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990

Journal of Medicinal Chemistry ◽

10.1021/jm501107q ◽

2014 ◽

Vol 57 (21) ◽

pp. 9124-9129 ◽

Cited By ~ 12

Author(s):

Christopher M. McBride ◽

Barry Levine ◽

Yi Xia ◽

Cornelia Bellamacina ◽

Timothy Machajewski ◽

...

Keyword(s):

Structure Activity Relationship ◽

Activity Relationship ◽

Structure Activity ◽

Design Structure ◽

In Vivo Characterization

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A Computational Approach to Drug Discovery: Search for Chalcone Analogues as the Potential Candidates for Anti Colorectal Cancer (HT29)

Walailak Journal of Science and Technology (WJST) ◽

10.48048/wjst.2020.5910 ◽

2018 ◽

Vol 17 (2) ◽

pp. 64-74

Author(s):

Neni FRIMAYANTI ◽

Ihsan IKHTIARUDIN ◽

Rahma DONA ◽

Tiara Tri AGUSTINI ◽

Fri MURDIYA ◽

...

Keyword(s):

Colorectal Cancer ◽

Molecular Dynamic ◽

Predictive Ability ◽

3D Qsar ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Data Set ◽

Structure Activity

A series of 46 chalcone derivative compounds with their inhibitory activity against colorectal cancer were used as data set for developing the quantitative structure activity relationship (QSAR). 2D QSAR and 3D QSAR models have been developed with high predictive ability with r2 and r2(CV) of 0.81 and 0.78, respectively. Results from the 2D and 3D quantitative structure activity relationship models indicate that electrostatic parameter enhanced bioactivity of the chalcone derivatives. Further, docking and molecular dynamic simulation was performed using 2wft PDB ID as the molecular target of colon cancer. Based on the docking, molecular dynamic, and biological assay, it is confirmed that compound 2, cpd 4, cpd 21, cpd 23, cpd 27, cpd 32, cpd 38, and cpd 39 show better activity (active) against colorectal cancer cells.

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