Density Functional Theory Investigation of Structure–Activity Relationship for Efficient Electrochemical CO2 Reduction on Defective SnSe2 Nanosheets

2021 ◽  
Vol 4 (3) ◽  
pp. 2760-2767
Author(s):  
Yao Luo ◽  
Yu Cui ◽  
Mengyuan Li ◽  
Xiaoli Zhang ◽  
Yuxin Dai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Reduction ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Functional Theory ◽  
Structure Activity ◽  
Electrochemical Co2 Reduction

scholarly journals Predictive Quantitative Structure–Activity Relationship Modeling of the Antifungal and Antibiotic Properties of Triazolothiadiazine Compounds

2020 ◽  
Vol 4 (1) ◽  
pp. 2
Author(s):  
Michael Appell ◽  
David L. Compton ◽  
Kervin O. Evans
Keyword(s):  
Density Functional Theory ◽  
Predictive Models ◽  
Density Functional ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Two Dimensional ◽  
Quantitative Structure ◽  
Functional Theory ◽  
Structure Activity

Predictive models were developed using two-dimensional quantitative structure activity relationship (QSAR) methods coupled with B3LYP/6-311+G** density functional theory modeling that describe the antimicrobial properties of twenty-four triazolothiadiazine compounds against Aspergillus niger, Aspergillus flavus and Penicillium sp., as well as the bacteria Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Pseudomonas aeruginosa. B3LYP/6-311+G** density functional theory calculations indicated the triazolothiadiazine derivatives possess only modest variation between the frontier orbital properties. Genetic function approximation (GFA) analysis identified the topological and density functional theory derived descriptors for antimicrobial models using a population of 200 models with one to three descriptors that were crossed for 10,000 generations. Two or three descriptor models provided validated predictive models for antifungal and antibiotic properties with R2 values between 0.725 and 0.768 and no outliers. The best models to describe antimicrobial activities include descriptors related to connectivity, electronegativity, polarizability, and van der Waals properties. The reported method provided robust two-dimensional QSAR models with topological and density functional theory descriptors that explain a variety of antifungal and antibiotic activities for structurally related heterocyclic compounds.

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