In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C20 in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calculations of the thermodynamic parameters were performed on all of them. In the following, changes in parameters of energy...

Introduction: Drugs are mainly delivered to the target tissues by plasma proteins, such as human serum albumin, in the human body. Practical information about the thermodynamic parameters of drugs and their stability can be obtained using simulation methods, such as molecular docking. Material & Methods: This study, investigated the molecular docking of human serum albumin with fluorouracil an...

Co3W2Si intermetallic compound was synthesized by mechanical alloying (MA) of W, Co and Si elemental powder mixtures. The phase composition of the milled products was evaluated by X-ray diffraction (XRD) analysis. Morphological evolutions were characterized by transmission electron microscopy (TEM). The results showed that high energy ball milling performed in the present work led to the format...

in this work, we have studied the solvent effects on values of gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. for thispurpose, the quantum mechanic calculations bawd on hanrertnick theory at the sto-36/3-2ith levels havebeen done. moreover, we have compared resulted thermodynamic values in gas phase ...

The aim of this work is to present the experimental results in form an algorithm for analyzing modification screen printed electrodes, including possibility its regeneration irreversibly oxidizing biologically active compounds (drugs, DNA and proteins). A protocol was developed quantitative analysis study mechanism drug-DNA interaction by differential pulse voltammetry, following parameters: co...

The blood-brain barrier choline transporter (BBB-ChT) may have utility as a drug delivery vector to the central nervous system (CNS). We therefore initiated molecular docking studies with the AutoDock and AutoDock Vina (ADVina) algorithms to develop predictive models for compound screening and to identify structural features important for binding to this transporter. The binding energy predicti...

The kinetics and thermodynamics of binding of transportan 10 (tp10) and four of its variants to phospholipid vesicles, and the kinetics of peptide-induced dye efflux, were compared. Tp10 is a 21-residue, amphipathic, cationic, cell-penetrating peptide similar to helical antimicrobial peptides. The tp10 variants examined include amidated and free peptides, and replacements of tyrosine by tryptop...

Proteins are life’s working horses and nature’s robots. They participate in every life process. They form supporting structures of cell, fibre, tissue, and organs; they are catalysts, speed up various life critical chemical reactions; they transfer signals so that we can see, hear, and smell; they protect us against intruders such as bacteria and virus; they regulate life cycles to keep that ev...