QSAR Study of Nickel-Schiff Base Complexes as Anti-bacterial Agents against Staphylococcus aureus
Journal Title: Journal of Advances in Medical and Pharmaceutical Sciences - Year 2015, Vol 4, Issue 4
Abstract
Aim: To develop good and rational Quantitative Structure Activity Relationship (QSAR) mathematical models that can predict to a significant accuracy the anti-Staphylococcus aureus Minimum inhibitory concentration (MIC) of Ni-Schiff base complexes. Place and Duration of Study: Department of Chemistry (Physical Chemistry unit), Ahmadu Bello University, Zaria, Nigeria, between January and June 2015. Methodology: A set of 36 nickel-Schiff base complexes with their antibacterial activities in terms of minimum inhibitory concentration (MIC) against the gram-positive bacteria, Staphylococcus aureus were selected for 0D, 1D, 2D and 3D quantitative structure activity relationship (QSAR) analysis by means of Density Functional Theory (DFT) using the Becke’s three-parameter hybrid functional (B3LYP) and 6-31G* basis set. The computed descriptors were correlated with their experimental MIC. Genetic function approximation (GFA) method and Multi-linear regression analysis (MLR) was used to derive the most statistically significant QSAR model. Results: Among the obtained QSAR models, the most statistically significant one was a tri- parametric linear equation with the squared correlation coefficient R2 value of 0.9399, adjusted squared correlation coefficient R 2adj value of 0.9313 and Leave one out (LOO) cross validation coefficient (Q2) value of 0.9074. An external set was used for confirming the predictive power of the model, its R2pred = 0.9725. Conclusion: The QSAR results reveal that molecular size and polarity predominantly influence the anti-Staphylococcus aureus activity of the complexes. The wealth of information in this study will provide an insight to designing novel bioactive nickel-schiff base complexes that will curb the emerging trend of multi-drug resistant strain of Staphylococcus aureus.
Authors and Affiliations
J. P. Ameji, A. Uzairu, S. O. Idris
Keywords
Related Articles
- EP ID EP342703
- DOI 10.9734/JAMPS/2015/20379
- Views 94
- Downloads 0
A Comprehensive Review on Ethno-Medicine, Phytochemistry and Ethnopharmacology of Chrysophyllum albidum
Chrysophyllum albidum (Sapotaceae), commonly called white star apple is a very useful medicinal plant common in the tropical and sub-tropical regions of the world. This review is an update assemblage on the traditional,...
Hepatoprotective Effect of Aqueous Bark Extract of Bosweillia dalzielii against Paracetamol Induced Hepatotoxicity in Rabbits
Aim: This study assessed the hepatoprotective potential of aqueous stem bark extract of Boswellia dalzielii on paracetamol-induced hepatotoxicity in adult rabbits. Study Design: Fifteen adult rabbits weighing between 1...
Occurrence of Carbapenem Resistant Klebsiella pneumoniae in Clinical Samples from Some Selected Hospitals in Zaria, Kaduna State
Aims: The aim of the study was to determine the occurrence of carbapenem resistant Klebsiella pneumoniae in clinical samples from some selected hospitals in Zaria, Kaduna state. Study Design: Hospital based cross section...
Evaluation of the Suspending Properties of a Novel Hydrophilic Biopolymer Derived from the Tubers of Ipomoea batatas on Sulphamethoxazole Suspension
Aims: This work examines a novel hydrophilic biopolymer, I-polygel derived from Ipomoea batatas tubers (Convolvulaceae) as a suspending agent in sulphamethoxazole suspension using acacia and tragacanth respectively as co...
Multiple Thyroid Ectopia with a Normally Located Tyroid: Can It be a Hereditary Disorder?
Heterotopic thyroid tissue - also called as ectopic thyroid - is a rare developmental anomaly. Above all, multiple ectopic thyroid glands including an intrapulmunary one are extremely rare. A fourty seven years old femal...