Quantitative structure-cytotoxic activity relationship of phenylthiourea derivatives from ChemBL database on sirtuin-1 receptor by in silico

Quantitative Structure Activity Relationship between Diazabicyclo[4.2.0]octanes Derivatives and Nicotinic Acetylcholine Receptor Agonists.

Three dimensional quantitative structure activity relationship between diazabicyclo[4.2.0]octanes and nicotinic acetylcholine receptor (halpha4beta2 and halpha3beta4) agonists was studied using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). From 11 CoMFA and CoMSIA models, CoMSIA with steric and electrostatic fields gave the best pre...

Quantitative Structure-Cytotoxic Activity Relationship 1-(Benzoyloxy)urea and Its Derivative

Drug development is originally carried out on a trial and error basis and it is cost-prohibitive. To minimize the trial and error risks, drug design is needed. One of the compound development processes to get a new drug is by designing a structure modification of the mother compound whose activities are recognized. A substitution of the mother compounds alters the physicochemical properties: li...

Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm

The antioxidant properties of coumarin derivatives using the 2,2ˈ -diphenyl-1- picrylhydrazyl (DPPH) radical scavenging assay were investigated by the application of Quantitative Structure Activity Relationship (QSAR) studies. The molecular structures were optimized and submitted for the generation of quantum chemical and molecular descriptors. Genetic Function Algorithm (GFA) was employed in m...

Quantitative Structure-Activity Relationship Study on Thiosemicarbazone Derivatives as Antitubercular agents Using Artificial Neural Network and Multiple Linear Regression

Background and purpose: Nonlinear analysis methods for quantitative structure–activity relationship (QSAR) studies better describe molecular behaviors, than linear analysis. Artificial neural networks are mathematical models and algorithms which imitate the information process and learning of human brain. Some S-alkyl derivatives of thiosemicarbazone are shown to be beneficial in prevention and...

quantitative structure activity relationship and docking studies on imidazole derivatives as p-glycoprotein inhibitors