A QSAR Analysis of Coumarin Derivatives as TNF-&#945; Inhibitor - A Rational Approach to Anticancer Drug Design

In the current pandemic-stricken world, quantitative structure-activity relationship (QSAR) analysis has become a necessity in the domain of molecular biology and drug design, realizing that it helps estimate properties and activities of a compound, without actually having to spend time and resources to synthesize it in the laboratory. Correlating the molecular structure of a compound with its activity depends on the choice of the descriptors, which becomes a difficult and confusing task when we have so many to choose from. In this mini-review, the authors delineate the importance of very simple and easy to compute descriptors in estimating various molecular properties/toxicity.

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Study on Anti-Tumor Activity of Novel 3-Substituted 4 Anilino-Coumarin Derivatives Using Quantitative Structure-Activity Relationship (QSAR)

Materials Science Forum ◽

10.4028/www.scientific.net/msf.948.101 ◽

2019 ◽

Vol 948 ◽

pp. 101-108 ◽

Cited By ~ 4

Author(s):

Daratu E.K. Putri ◽

Harno Dwi Pranowo ◽

Winarto Haryadi

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Linear Regression Method ◽

Coumarin Derivatives ◽

Quantitative Structure ◽

Activity Data ◽

Qsar Analysis ◽

Structure Activity ◽

Anti Tumor Activity

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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Impact of Molybdenum Compounds as Anticancer Agents

Bioinorganic Chemistry and Applications ◽

10.1155/2019/6416198 ◽

2019 ◽

Vol 2019 ◽

pp. 1-9

Author(s):

Ayodele T. Odularu ◽

Peter A. Ajibade ◽

Johannes Z. Mbese

Keyword(s):

Breast Cancer ◽

Drug Design ◽

Combination Therapy ◽

Physicochemical Properties ◽

Case Studies ◽

Anticancer Drug ◽

Oesophageal Cancer ◽

Anticancer Agents ◽

Cancer Disease ◽

Molybdenum Compound

The aim of this mini review was to report the molybdenum compound intervention to control cancer disease. The intervention explains its roles and progress from inorganic molybdenum compounds via organomolybdenum complexes to its nanoparticles to control oesophageal cancer and breast cancer as case studies. Main contributions of molybdenum compounds as anticancer agents could be observed in their nanofibrous support with suitable physicochemical properties, combination therapy, and biosensors (biomarkers). Recent areas in anticancer drug design, which entail the uses of selected targets, were also surveyed and proposed.

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