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Partial least squares (PLS) method as ligand-based method was applied for building quantitative structure–activity relationships (QSAR) regression model to predict the inhibitory activity of some A2B antagonists. The accuracy and predictability of the developed model were evaluated by several validation methods using external and internal test sets and also(More)
A QSAR study of 74 derivatives of 1,3,8-substituted-9-deazaxanthines as potent and selective A2B adenosine receptor (A2BAR) antagonists is described. pKi of all the studied compounds were acquired by three linear and nonlinear methods namely stepwise multiple linear regression, partial least squares (PLS), and general regression neural networks (GRNN). The(More)
Chitosan-based polymeric micelles (CBPMs) are considered as promising carriers for delivery of anticancer drugs, imaging agents and genes. To optimize the physicochemical, pharmaceutical and biological properties of CBPMs, the molecular mechanisms behind the self-assembly behavior of chitosan (CHI) amphiphilic derivatives are elucidated. This study has two(More)
p28 and NRC peptides are two anticancer peptides with various mechanisms have shown to be effective against breast cancer. Therefore, it seems that construction of a chimeric protein containing the two peptides might cause synergistic cytotoxic effects. However, since the two peptides bear opposite charges, production of a chimeric protein in which the two(More)
Homology modeling, molecular docking and molecular dynamics (MD) simulation methods were used to build a reliable model for A1AR (as one of the G protein-coupled receptors—GPCRs) and to explore the structural features and binding mechanism of ligands to this receptor. A model of A1AR was built and inserted in a hydrated lipid bilayer, and 20-ns MD(More)
Novel 1,4-dihydropyridines were synthesized and subjected to calcium-channel blocking evaluation and conformational analysis using semi-empirical (PM3) and density functional theory (DFT) as computational methods. All molecules had a boat-like 1,4-dihydropyridine ring in both the methods. In PM3 method almost 54% of the molecules were deviated from(More)
Heavy metal toxicity has serious adverse effects on the environment. The metal sequestering characteristics of a novel metal binding peptide (Glu-Cys)11 Gly+linker+hexahistidine (EC11:His6) was investigated to determine if it can absorb Cu(2+) or Zn(2+) cations. Molecular dynamics simulations were carried out using a model of 6 Cu(2+) or Zn(2+) and other(More)
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