Comparative QSAR Study on Para‐substituted Aromatic Sulphonamides as CAII Inhibitors: Information versus Topological (Distance‐Based and Connectivity) Indices

Abstract

Comparative quantitative structure-activity relationship studies on para-substituted aromatic sulphonamides carbonic anhydrase II (CAII) inhibitors are reported in this paper. The study is made utilizing (i) information indices along; (ii) distance-based and connectivity indices and (iii) combination of information, distance-based and connectivity type topological indices. The study has shown that distance-based and connectivity type indices are superior for modelling, monitoring and estimating CAII inhibition. The results are critically discussed using a variety of statistical parameters. Our results show that starting from the mono-parametric regression itself, our results are superior: Furthermore, our methodology allowed carrying out much higher-parametric regressions, yielding a nine-parametric model with R2 as high as 0.8375. The eight-parametric regression, gave R2= 0.8343. As there is not much difference, we have considered the eight-parametric regression the best.

Synthesis, Crystal Structure, Fluorescence Assay, Molecular Docking and QSAR/QSPR Studies of Temephos Derivatives as Human and Insect Cholinesterase Inhibitors

“…On the other hand, the VIF value greater than 10 (Table ) is associated with multicollinearity. Therefore, the variables with a high VIF are candidates for exclusion from the model …”

Ligand and Structure Based Virtual Screening Strategies for Hit-Finding and Optimization of Hepatitis C Virus (HCV) Inhibitors

“…For the first approach biological data are explored to identify known active or inactive compounds that will be used to retrieve other potentially active molecular scaffolds based on similarity measures, common pharmacophore or descriptor values. Machine Learning is quickly gaining popularity in LBVS as novel algorithms are proposed to build accurate and robust quantitative structure-activity relationships [35]. Different techniques are proposed and each method has its own advantages and disadvantages.…”

Synthesis and Evaluation of 5-Chloro-2-Methoxy-N-(4-Sulphamoylphenyl) Benzamide Derivatives as Anti-cancer Agents

“…On the other hand, various N- (4-sulphamoylphenyl)benzamide containing compounds have demonstrated a range of pharmacological activities including, anti-bacterial [16], inhibition of glucose stimulated insulin release [17], sirtuin-2 deacetylase [18] and viral integrase [19], anti-HIV [20] and other activities that associated with the inhibition of metalloprotease endothelin-converting enzyme and carbonic anhydrase [21][22][23]. However the anti-cancer potential of the N-(4-sulphamoylphenyl)benzamide derivatives has not been fully explored.…”