A series of novel N-acylated benzimidazolone derivatives, were synthesized from 4-aminobenzoic acid, and their antifungal activities against Botrytis cinerea were evaluated by spore germination assay. Preliminary results indicated that most of the benzimidazolone derivatives had inhibitory effect on spore germination, among which 6-carboxylate substituted derivatives were more effective than it...

Histamine H3 receptor subtype has been the target of several recent drug development programs. Quantitative structure-activity relationship (QSAR) methods are used to predict the pharmaceutically relevant properties of drug candidates whenever it is applicable. The aim of this study was to compare the predictive powers of three different QSAR techniques, namely, multiple linear regression (MLR)...

A novel series of 4-substituted amino-7,8-dimethoxy-1-phenylimidazo[1,5-a]quinazolin-5(4H)-one derivatives was designed, synthesized and tested for their antitumor activity against a human mammary carcinoma cell line (MCF7). Compound 5a was found to be the most active derivative. Physico-chemical parameters were also determined and revealed that most of the compounds obeyed the "rule of five" p...

The Quantitative Structure Activity Relationship (QSAR) study is performed over a set of 15, 4-alkyl/aryl-substituted 1- [benzofuran-2-yl-phenylmethyl]-1 H-triazoles derivatives. This study is based on the application of physicochemical parameters in QSAR. The parameters include (MR (molar refractivity), MW (molecular weight), Pc (parachor), St (surface tension), D (density), Ir (index of refra...

Insulin resistance is associated with a defect in protein tyrosine phosphorylation in the insulin signal transduction cascade. PTPase enzyme dephosphorylates the active form of insulin receptor and thus attenuates its tyrosine kinase activity, therefore the need of a potent PTPase inhibitor is the reason for the present Quantitative Structure-Activity relationship (QSAR) was performed. QSAR has...

An intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a receptor-free environment are often used to generate the MD´s. In this case, a wrong conformationa...

A three-dimensional quantitative structure-activity relationship (3D QSAR) of 44 structurally and functionally diverse series of 1- (Naphthylalkylimidazoles) as antiepileptic agents was studied using the Comparative molecular similarity indices analysis (CoMSIA) method. A training set containing 34 molecules served to establish the models. The optimum CoMSIA model obtained for the training set ...

In modern drug discovery, the combination of chemoinformatics and quantitative structure–activity relationship (QSAR) modeling has emerged as a formidable alliance, enabling researchers to harness vast potential machine learning (ML) techniques for predictive molecular design analysis. This review delves into fundamental aspects chemoinformatics, elucidating intricate nature chemical data cruci...