Quantitative Structure Activity Relationship of New 7-Oxycoumarin Derivatives as Potent and Selective Monoamine Oxidase a Inhibitors

2013 ◽  
Vol 798-799 ◽  
pp. 1109-1112
Author(s):  
Xian Chao Li ◽  
Hong Zong Si ◽  
Hua Gao ◽  
Hong Lin Zhai ◽  
Yun Bo Duan
Keyword(s):  
Heuristic Method ◽  
Quantitative Structure Activity Relationship ◽  
Molecular Structures ◽  
Monoamine Oxidase A ◽  
Structural Factors ◽  
Quantitative Structure ◽  
Quantum Chemical Descriptors ◽  
Structure Activity ◽  
Mao A

New series of 4-methyl and 3,4-dimethyl-7-oxycoumarin derivatives showed in vitro high anity and selectivity toward MAO-A isoenzyme. To build the quantitative structure-activity relationships (QSAR) between the molecular structures and the inhibitory of 32 compounds, and to further discuss the structural factors that influenced the selectivity of compounds. The topological, constitutional, geometrical, electrostatic and quantum-chemical descriptors of 32 compounds were calculated by CODESSA, and these descriptors were preselected with the heuristic method (HM). As a result, the four descriptor linear model was developed to describe the relationship between the molecular structures and the selectivity of MAO-A inhibitors. Based on the model, we can also designed new compounds with higher activities finally.

scholarly journals Quantitative Structure–Activity Relationship Evaluation of MDA-MB-231 Cell Anti-Proliferative Leads

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4795
Author(s):  
Ajaykumar Gandhi ◽  
Vijay Masand ◽  
Magdi E. A. Zaki ◽  
Sami A. Al-Hussain ◽  
Anis Ben Ghorbal ◽  
...  
Keyword(s):  
De Novo ◽  
Quantitative Structure Activity Relationship ◽  
Structural Features ◽  
Quantitative Structure ◽  
Statistical Parameters ◽  
Structure Activity ◽  
Tnbc Cell ◽  
Qsar Models ◽  
Anti Tumor Activity

In the present endeavor, for the dataset of 219 in vitro MDA-MB-231 TNBC cell antagonists, a (QSAR) quantitative structure–activity relationships model has been carried out. The quantitative and explicative assessments were performed to identify inconspicuous yet pre-eminent structural features that govern the anti-tumor activity of these compounds. GA-MLR (genetic algorithm multi-linear regression) methodology was employed to build statistically robust and highly predictive multiple QSAR models, abiding by the OECD guidelines. Thoroughly validated QSAR models attained values for various statistical parameters well above the threshold values (i.e., R2 = 0.79, Q2LOO = 0.77, Q2LMO = 0.76–0.77, Q2-Fn = 0.72–0.76). Both de novo QSAR models have a sound balance of descriptive and statistical approaches. Decidedly, these QSAR models are serviceable in the development of MDA-MB-231 TNBC cell antagonists.

scholarly journals Useful Irregularity Indices in QSPR Study for Bismuth Tri-Iodide

2019 ◽  
Vol 2019 ◽  
pp. 1-17
Author(s):  
Abaid ur Rehman Virk ◽  
M. A. Rehman ◽  
Ce Shi ◽  
Waqas Nazeer
Keyword(s):  
Chemical Compound ◽  
Chemical Compounds ◽  
Quantitative Structure Activity Relationship ◽  
Molecular Structures ◽  
Mathematical Language ◽  
Quantitative Structure ◽  
Boiling Points ◽  
Structure Activity ◽  
Qspr Study ◽  
Single Number

Topological indices give us a mathematical language to study molecular structures. They convert a chemical compound into a single number which foresees properties, for example, boiling points, viscosity, and the radius of gyrations. Drugs and other chemical compounds are often modeled as various polygonal shapes, trees, and graphs. In this paper, we will compute some irregularity indices for bismuth tri-iodide chain and sheet that are useful in the quantitative structure-activity relationship.

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