QSAR Study of Nickel-Schiff Base Complexes as Anti-bacterial Agents against Staphylococcus aureus

Ameji, John Philip; Uzairu, Adamu; Idris, S. O.

doi:10.9734/jamps/2015/20379

Cited by 1 publication

(1 citation statement)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The most significant descriptors were identified using the Genetic Function Approximation (GFA) algorithm. Molecular descriptors simply refer to arithmetical values that describe properties of molecules obtained from a well-defined algorithm or experimental procedure [13]. The various 0D, 1D, 2D and 3D descriptors were calculated.…”

Section: Molecular Optimization and Descriptors Calculationmentioning

confidence: 99%

Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans

Olasupo¹

2017

IJCTC

View full text Add to dashboard Cite

Quantitative Structure Toxicity Relationship (QSTR) study was applied to a dataset of 35 polychlorinated dibenzofurans (PCDFs) to investigate the relationship between toxicities of the compounds and their structures by employing Density Functional Theory (DFT) (B3LYP/6-31G*) method to compute their quantum molecular descriptors. The model was built using Genetic Function Algorithm (GFA) approach. The model (N= 24, Friedman LOF = 0.361, squared correlation coefficient (R 2 ) = 0.963, R 2 adj = 0.955, cross-validation correlation coefficient (Q 2 ) = 0.889, external prediction ability (R 2 pred) = 0.8286, P-value of optimization at P 95% ˂ 0.05) of the best statistical significance was selected. The accuracy of the model was evaluated through Leave one out (LOOV) cross-validation, external validation using test set molecules, Y-randomization and applicability domain techniques. The results of the present study are expected to be useful to the environmental regulatory agencies locally and internationally in the area of environmental risk assessment of toxicity of Polychlorinated dibenzofurans (PCDFs) and other related Polychlorinated aromatic compounds/ pollutants that fall within the model's applicability domain.

show abstract

Section: Molecular Optimization and Descriptors Calculationmentioning

confidence: 99%

Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans

Olasupo¹

2017

IJCTC

View full text Add to dashboard Cite

show abstract

QSAR Study of Nickel-Schiff Base Complexes as Anti-bacterial Agents against Staphylococcus aureus

Cited by 1 publication

References 16 publications

Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans

Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans

Contact Info

Product

Resources

About