The aim of this paper was to analyze the structure, vibrations and do global analyses molecules p-n-alkyl benzoic acid (nBAC). energy, IR, Homo-Lumo optimised parameters were calculated using a density functional method. reactivity descriptors molecules, including electro-negativity, electron affinity, ionisation potential, softness, chemical energy gaps is further shown by band gap value drops...

The electronic, hydrophobic and global reactivity parameters of modeled 28 different 5,8-quinolinequinone derivatives have been calculated using DFT (B3LYP)/6-31G(d,p) method basis set. molecular descriptors are chosen polarizability, dipole moment, frontier orbital energy, volume, ionization potential, electron affinity, electronegativity, hardness, softness, electrophilic index, molar refract...

the present research has been carried out to study the structure of indexing language databases of irandoc. three databases have been selected as a sample: iranian dissertation abstracts. directory of scientific meetings held in iran. current research in iranian universities and research centers. some descriptors have been selected as a sample for study. to analyze the descriptors checklist was...

To discover anti-acetylcholinesterase agents for the treatment of Alzheimer’s disease (AD), a series novel Schiff base-coumarin hybrids was rationally designed, synthesized successfully, and structurally characterized using Fourier transform infrared (FTIR), Nuclear magnetic resonance (NMR), High-Resolution Mass Spectrometry (HRMS) analyses. These were evaluated their potential inhibitory effec...

The characterization of electrostatic and chemical properties at the surface of biological macromolecules is of interest in elucidating the fundamental biological structure-function relationships as well as in problems of rational drug design. This paper presents a set of macromolecular quantum descriptors for the characterization of biological macromolecules in solution that can be obtained wi...

The duration of anesthesia (related to protein binding of a drug) and the onset time (determined by the pKa) are important characteristics in assessment of local anesthetic agents. They are known to be affected by a number of factors. Early studies of antiarrhythmic diterpenoid alkaloids from plants Aconitum and Delphinium suggested that they possess local anesthetic activity due to their abili...

A QSPR (quantitative structure-property relationship) model for the estimation of the liquid viscosity of a large variety of organic compounds was established using the CODESSA (comprehensive descriptors for structural and statistical analysis) approach. The final model was developed with a calibration set containing 337 compounds. The multilinear regression (MLR) equation that relates ln η to ...

Hazard identification and safety assessment of the huge variety nanomaterials (NMs), calls for robust validated toxicity screening tests in combination with cheminformatics approaches to identify factors that can drive toxicity. Cytotoxicity genotoxicity seventeen JRC repository NMs, derived from titanium dioxide, zinc oxide, silver silica, were tested vitro using human lung alveolar epithelial...

Minimization of the torsional barrier for phenyl ring flipping in a metal-organic framework (MOF) based on the new ethynyl-extended octacarboxylate ligand H(8)TDPEPE leads to a fluorescent material with a near-dark state. Immobilization of the ligand in the rigid structure also unexpectedly causes significant strain. We used DFT calculations to estimate the ligand strain energies in our and all...