QSAR study of anti-Human African Trypanosomiasis activity for 2-phenylimidazopyridines derivatives using DFT and Lipinski's descriptors

Substituted 2-phenylimidazopyridines: a new class of drug leads for human African trypanosomiasis.

A phenotypic screen of a compound library for antiparasitic activity on Trypanosoma brucei, the causative agent of human African trypanosomiasis, led to the identification of substituted 2-(3-aminophenyl)oxazolopyridines as a starting point for hit-to-lead medicinal chemistry. A total of 110 analogues were prepared, which led to the identification of 64, a substituted 2-(3-aminophenyl)imidazopy...

A QSAR Study of HIV Protease Inhibitors Using Computational Descriptors to Prediction of pki of Cycle Derivatives of Urea

Preventing and reducing the spread of HIV (HIV) has always been a concern in medical science. One of the most common ways to control the virus is using enzyme-blocking drugs. In this study, we attempted to predict the biological activity (PKi) of organic urea derivatives in protease inhibitor compounds using molecular modeling using QSAR (Quantitative Structure Activity Relation), which is the ...

some new leads for human african trypanosomiasis (african sleeping sickness)

Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents

A series of 2-benzoxazolinone, diazocoumarin and quinazoline derivatives have been shown to inhibit HIV replication in cell culture. To understand the pharmacophore properties of selected molecules and design new anti-HIV agents, quantitative structure–activity relationship (QSAR) study was developed using a descriptor selection approach based on the stepwise method. Multiple linear regression ...

QSAR study of anti-prion activity of 2-aminothiazoles

2-aminothiazoles is a class of compounds capable of treating life-threatening prion diseases. QSAR studies on a set of forty-seven 2-aminothiazole derivatives possessing anti-prion activity were performed using multivariate analysis, which comprised of multiple linear regression (MLR), artificial neural network (ANN) and support vector machine (SVM). The results indicated that MLR afforded reas...