A coumarin-based prodrug system plays a significant role in preparing esterase-sensitive prodrugs of amines and peptides. The electronic structures of 27 coumarin-based prodrugs developed in our lab were calculated at a B3LYP/6-31+G (d,p) level with a Gaussian 03 program. The calculated structural parameters were taken as theoretical descriptors to establish five novel QSPR models. The SMLR lin...

A new approach, based on the use of fragment Quantum Self-Similarity Measures (MQS-SM) as descriptors of electronic substituent effect in aromatic series, was proposed. The novelty of this approach consists of the fact that the corresponding MQS-SM are not derived, as usual, from ordinary density functions (DF) but from the so-called domain averaged Fermi holes. This approach was applied to the...

In the present study, quantitative structure-activity-relationship (QSAR) study on a group of sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried out using Codessa Pro methodology and software. Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of carbonic anhydrase CA-II isozyme were established with 12 different molecular descripto...

A Quantitative Structure Activity Relationship (QSAR) study has been an attempted on a series of 88 N-aryl derivatives which display varied inhibitory activity towards both acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), targets in Alzheimer's drug discovery. QSAR models were derived for 53 and 61 compounds for each target, respectively, with the aid of genetic function approximat...

We constructed a predictive model of the total deactivation rate constant (k(t)) of singlet oxygen by heterocyclic compounds that are widespread in biological systems and participate in highly relevant biologic functions related with photochemical processes, by means of quantitative structure-property relationships (QSPR). The study of the reactivity of singlet oxygen with biomolecules provides...

Aim: to investigate and describe, through a systematic review, the biological behavior osteogenic potential of composite biomaterials containing hydroxyapatite (HA), alginate gelatin, in different associations, after vivo implantation. Materials Methods: for search selection articles, Medical Literature Analysis Retrieval System Online (PubMed/MEDLINE) Scientific Electronic Library (SciELO) dat...

a robust linear quantitative structure-property relationship (qspr) model has been constructed to model and predict the refractivity indices of 101 organic compounds as common halo-derivatives of normal paraffin by application of the structural descriptors combined with multiple linear regression (mlr) method. in the main part of this study, theoretical molecular descriptors were adopted from t...

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...

One of the objectives electronic structure theory is to predict chemical and catalytic activities. This a challenging target due large number variables that determine performance heterogeneous catalyst. The complexity problem has reduced considerably with advent single atom catalysts (SACs) and, in particular, graphene-based SACs for electrocatalytic reactions such as oxygen reduction (ORR), ev...