QSAR Models of Cytochrome P450 Enzyme 1A2 Inhibitors Using CoMFA, CoMSIA, and HQSAR

Quantitative structure-activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 active molecules featuring varied core structures. The model based on the naphthalene substructure alignment incorporating 19 … Continued

New QSAR Prediction Models Derived from GPCR CB2-antagonistic Triaryl Bis-sulfone Analogs by a Combined Molecular Morphological and Pharmacophoric Approach

In order to build quantitative structure-activity relationship (QSAR) models for virtual screening of novel cannabinoid CB2 ligands and hit ranking selections, a new QSAR algorithm has been developed for the cannabinoid ligands, triaryl bis-sulfones, using a combined molecular morphological and pharmacophoric search approach. Both pharmacophore features and shape complementarity were considered using a number of … Continued

CoMFA and CoMSIA Analysis of Tetrahydroquinolines as Potential Antimalarial Agents

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were used on a dataset of compounds, some of them having been reported to inhibit Plasmodium falciparum protein, farnesyltransferase. The co-crystal structure of the lead molecule, BMS-214662 bound to Rat-PFT was used as a template. CoMFA yielded a good model, with r²ncv = 0.909, … Continued

Structural Investigations of Anthranilimide Derivatives by CoMFA and CoMSIA 3D-QSAR Studies Reveal Novel Insight into Their Structures Toward Glycogen Phosphorylase Inhibition

In the present work, three-dimensional quantitative structure-activity relationship (3-D QSAR) studies on a set of 70 anthranilimide compounds has been performed using docking-based as well as substructure-based molecular alignments. This resulted in the selection of more statistically relevant substructure-based alignment for further studies. Further, molecular models with good predictive power were derived using CoMFA (r² … Continued

3D-QSAR Studies on Triclosan Derivatives as Plasmodium Falciparum Enoyl Acyl Carrier Reductase Inhibitors

3D-QSAR studies were carried out on a training set of 53 structurally highly diverse analogues of triclosan to investigate the correlation of the structural properties of triclosan derivatives with the inhibition of the activity of enoyl acyl carrier protein reductase in Plasmodium falciparum (PfENR) by employing Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity … Continued

A Comparative Study of Quantitative Structure-activity Relationship Methods Based on Gallic Acid Derivatives

By using hologram quantitative structure-activity relationship (HQSAR) and comparative molecular field analysis (CoMFA) methods, the relationships between the structures of 49 gallic acid derivatives and their analgesic activity have been investigated to yield statistically reliable models with considerable predictive power. The best HQSAR model was generated using atoms, bond and connectivity as fragment distinction parameters … Continued

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