Molecular Mechanics-Based Quantitative Structure-Activity Relationship Study on the Inhibitory Activity of Some Schiff Bases against Escherichia coli
Ozoemena Ifeoma Juliet, Ibrahim Bilikisu Onize, Eniolorunda Tolulope Praise, Agbane Isaac Ojodomo, Yusuf Aminat, Nurudeen Raimi
Asian Journal of Chemical Sciences · pp. 44–56 · Published 21 Jun 2022
10.9734/ajocs/2022/v11i419133Abstract
Due to their high inhibitory action against Escherichia coli (E. coli), the rise of multidrug-resistant strains of the bacteria necessitates the testing and development of a new set of Schiff bases as anti-E. coli agents worldwide. In this study, the Genetic function approximation (GFA) Quantitative structure-activity relationship (QSAR) analyzes selected Schiff bases with anti-E. coli activity. This was done using different molecular descriptors and Hansch's approach, which results in the production of one statistically significant hepta parameter model as the strongest model with a squared correlation coefficient (R2) = 0.828, adjusted squared correlation coefficient (R2adj) = 0.775, cross-validated correlation coefficient (Q2) = 0.691, Difference between R2 and Q2, Q2 (R2 - Q2) = 0.137, external prediction (R2pred.) = 0.751 and lack of fit (LOF) of 0.067 value were selected as the best model based on its sound statistical parameters. The development model demonstrated the predominance of the descriptors Minimum H E State (Hmin) and Valence path order 6 (VP-6) in influencing the observed anti-E. coli activity of Schiff bases. Insilico techniques can certainly provide a quick, inexpensive and safe quantitative risk assessment for this class of compounds. It is envisaged that the QSAR results discovered in this work will provide crucial structural insights towards the design of effective anti-E. coli drugs based on Schiff bases
References (12)
- 1 In Silico Methods for Predicting Drug Toxicity [DOI]
- 2 Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase [DOI]
- 3 Quantitative Structure-Property Relationship (QSPR) Modeling of Drug-Loaded Polymeric Micelles via Genetic Function Approximation [DOI]
- 4 Spectral characterization, electrochemical, antimicrobial and cytotoxic studies on new metal(II) complexes containing N2O4 donor hexadentate Schiff base ligand [DOI]
- 5 Chemoinformatic studies on some inhibitors of dopamine transporter and the receptor targeting schizophrenia for developing novel antipsychotic agents [DOI]
- 6 Antimicrobial Resistance [DOI]
- 7 Molecular Modeling of Small Molecules as BVDV RNA-Dependent RNA Polymerase Allosteric Inhibitors [DOI]
- 8 Synthesis, Characterization and Antimicrobial Activities of Schiff bases of 2-amino-4-(O-chloroanilino)-1, 3-thiazole
- 9 Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans [DOI]
- 10 In-silico molecular design and dynamic binding energy assessments of some multifunctional lubricating oil additives [DOI]
- 11 Molecular docking and QSAR analysis of a few Gama amino butyric acid aminotransferase inhibitors [DOI]
- 12 Quantitative structure activity relationship study on the inhibitory activity of Schiff bases against Escherichia coli (E.coli)
Cited by 0
No indexed citations yet.
Related research
- Antibacterial Activity of Bidens pilosa Extracts on Escherichia coli O157: H7 Isolated from Apparently Healthy Individuals — shares topic coverage
- Urine Analysis and Determination of Drug Sensitivity Pattern of Isolated Escherichia coli from Urinary Tract Infected Patients — shares topic coverage
- Evaluation of the Effects of Pediococcus acidilactici Isolated from Wara, a Nigerian Milk Product, in the Prevention of Diarrhea and the Modulation of Intestinal Microflora in Wistar Rats — shares topic coverage
- Prevalence, Aetiological Agents and Antimicrobial Resistance Patterns of Urinary Tract Infections among Pregnant Women Attending Mother and Child Hospital, Akure, South-West Nigeria — shares topic coverage
- Molecular Detection of the Arr-2 Gene in Escherichia coli and Klebsiella pneumoniae Resistant to Rifampicin in Abidjan, Côte D'Ivoire — shares topic coverage
Article metrics
Real usage data collected on this platform.
29
Page views
0
PDF downloads
3
Outbound clicks
0
Citations
Views over time
Views by country
Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".
Traffic sources
Referring site, by host.
Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.