Chemistry

Intermediate states in the binding process of folic acid to folate receptor α: insights by molecular dynamics and metadynamics
Folate receptor α (FRα) is a cell surface, glycophosphatidylinositol-anchored protein which has focussed attention as a therapeutic target and as a marker for the diagnosis of cancer. It has a high affinity for the dietary supplemented folic acid (FOL), carrying out endocytic transport across the cell membrane and delivering the folate at the acidic pH of the endosome. Starting from the recen...


Computational study of elements of stability of a four-helix bundle protein biosurfactant
Biosurfactants are surface-active molecules produced principally by microorganisms. They are a sustainable alternative to chemically-synthesized surfactants, having the advantages of being non-toxic, highly functional, eco-friendly and biodegradable. However they are currently only used in a few industrial products due to costs associated with production and purification, which exceed those for...
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands
A physicochemical property-based desirability scoring scheme for fragment-based drug discovery was developed for class A aminergic GPCR targeted fragment libraries. Physicochemical property distributions of known aminergic GPCR-active fragments from the ChEMBL database were examined and used for a desirability function-based score. Property-distributions such as log D (at pH 7.4), PSA, pKa (st...


Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition
A md simulation protocol was developed to model halogen bonding in protein–ligand complexes by inclusion of a charged extra point to represent the anisotropic distribution of charge on the halogen atom. This protocol was then used to simulate the interactions of cathepsin L with a series of halogenated and non-halogenated inhibitors. Our results show that chloro, bromo and iodo derivatives ha...
Optimization of electrode characteristics for the Br 2 /H 2 redox flow cell
The Br2/H2 redox flow cell shows promise as a high-power, low-cost energy storage device. The effect of various aspects of material selection, processing, and assembly of electrodes on the operation, performance, and efficiency of the system is determined. In particular, (+) electrode thickness, cell compression, hydrogen pressure, and (−) electrode architecture are investigated. Increasing h...


Electrodeposition of copper thin films from 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
Copper films are used as electrical contacts in printed circuit boards in view of their high electrical conductivity. The aim of the present work was to develop a method for the electrodeposition of high quality copper films from an ionic liquid-based electrolyte with low environmental and health impacts. The electrolyte investigated was copper(II) bis(trifluoromethylsulfonyl)imide (CuTFSI2) so...
Modified carbon fabric electrodes: preparation and electrochemical behavior toward amaranth electrolysis
The electrochemical behavior of non-modified, Pt-modified, and Pt/polyaniline-modified carbon fiber textile electrodes was studied through a series of electrolyses, under potentiostatic conditions, on an amaranth/sulfuric solution in the presence or absence of chloride ion. The morphology of the dispersed Pt, PANI, and PANI/Pt coatings was analyzed by scanning electron microscopy. Scanning elec...

The effect of quaternary ammonium-based ionic liquids on copper electrodeposition from acidic sulfate electrolyte
The effect of quaternary ammonium-based ionic liquids (ILs) including tetraethylammonium hydrogen sulfate (NEt4HSO4) and tetrabutylammonium hydrogen sulfate (NBu4HSO4) on copper electrodeposition from acidic sulfate electrolyte was investigated by cyclic voltammetry and chronoamperometric measurements. These ILs were found to have a blocking effect on the copper electroreduction and induced the...
Effect of different reduction methods on electrochemical cycling stability of reduced graphene oxide in supercapacitors
The electrochemical cycling stability is one of the most important parameters for the practical application of supercapacitors and highly depends on the electrode material. Herein, we report the cycling stability of reduced graphene oxide with different morphologies such as curly and flat graphene nanosheets prepared by the chemical and thermal reduction of graphene oxide, respectively. The “...

Enhanced electrocatalytic performance toward oxygen reduction in an alkaline medium by anchoring cobalt tetraferrocenylphthalocyanine onto graphene
A novel non-noble-metal electrocatalyst, abbreviated as CoFcPc/PSS-Gr, was fabricated through a solvothermally assisted π–π assembling approach by anchoring cobalt tetraferrocenylphthalocyanine (CoFcPc) onto poly(sodium-p-styrenesulfonate) modified graphene (PSS-Gr). The as-prepared hybrid was characterized by scanning electron microscopy, transmission electron microscopy, UV–Vis absorpti...
Colorimetric detection of PCR products of DNA from pathogenic bacterial targets based on a simultaneously amplified DNAzyme
A novel strategy was devised for colorimetric analysis of the products of the polymerase chain reaction (PCR). The method takes advantage of simultaneous amplification of a horseradish peroxidase-mimicking DNAzyme (HRPzyme) during the PCR process. It is performed using a DNA specific forward primer and a universal reverse primer containing a complementary HRPzyme sequence. The double-strand PCR...

Determination of fluoroquinolone antibiotics by microchip capillary electrophoresis along with time-resolved sensitized luminescence of their terbium(III) complexes
We report on the time-resolved detection of the three fluoroquinolone (FQs) antibiotics ciprofloxacin (CIP), enrofloxacin (ENR) and flumequine (FLU). On addition of terbium(III) ions, the terbium(III)-FQs chelates are formed in-situ in an on-capillary derivatization reaction of a microfluidic system. The laser-induced terbium(III)-sensitized luminescence of the chelates is measured at excitatio...
Stereoisograms for three-membered heterocycles: I. Symmetry-itemized enumeration of oxiranes under an RS -stereoisomeric group
For the purpose of characterizing the stereochemistry and stereoisomerism of oxirane derivatives, the RS-stereoisomeric group (mathbf{C}_{2vwidetilde{sigma }widehat{I}}) of order 8 has been defined by starting point group (mathbf{C}_{2v}) of order 4, which specifies the geometric features of an oxirane skeleton. The isomorphism between (mathbf{C}_{2vwidetilde{sigma }widehat{I}}) and the point g...
Finding protein thermostability and spin-coupling constant using Bayesian statistics
This paper outlines the use of Bayesian statistics to find the thermostability and spin-coupling constant of protein. Thermostability is an important factor in protein efficacy; modeling it lets us find the mutation temperature of a protein. This is important since the temperature affects protein function. The spin-coupling constant provides high-level structure information about bond angles an...
Stereoisograms for three-membered heterocycles: II. Chirality, RS -stereogenicity, and ortho -stereogenicity on the basis of the proligand-promolecule model
The stereoisogram approach is applied to promolecules derived from an oxirane skeleton. First, the four substitution positions of the oxirane skeleton are examined under the action of the RS-stereoisomeric group (mathbf{C}_{2vwidetilde{sigma }widehat{I}}), where point groups for chirality (or enantiomeric relationships), RS-permutation groups for RS-stereogenicity (or RS-diastereomeric relation...