The present work advances the inverse quantum (IQ) structural criterion for ordering and characterizing the porosity of the mesosystems based on the recently advanced ratio of the particle-to-wave nature of quantum objects within the extended Heisenberg uncertainty relationship through employing the quantum fluctuation, both for free and observed quantum scattering information, as computed upon spectral identification of the wave-numbers specific to the maximum of absorption intensity record, and to left-, right- and full-width at the half maximum (FWHM) of the concerned bands of a given compound. It furnishes the hierarchy for classifying the mesoporous systems from more particle-related (porous, tight or ionic bindings) to more wave behavior (free or covalent bindings). This so-called spectral inverse quantum (Spectral-IQ) particle-to-wave assignment was illustrated on spectral measurement of FT-IR (bonding) bands’ assignment for samples synthesized within different basic environment and different thermal treatment on mesoporous materials obtained by sol-gel technique with n-dodecyl trimethyl ammonium bromide (DTAB) and cetyltrimethylammonium bromide (CTAB) and of their combination as cosolvents. The results were analyzed in the light of the so-called residual inverse quantum information, accounting for the free binding potency of analyzed samples at drying temperature, and were checked by cross-validation with thermal decomposition techniques by endo-exo thermo correlations at a higher temperature.

The adsorptive potential has been evaluated for the aminopropyl functionalized mesoporous silica materials obtained by co-condensation and post grafting methods. Nitrogen sorption, small angle neutron and X-ray scattering (SANS and SAXS) demonstrated high surface area and well-ordered hexagonal pore structure suitable for applications as adsorbents of metals from waste waters. A comparison of Cr(VI) adsorption properties of the materials prepared by different functionalization methods has been performed. The obtained results demonstrated the adsorption capacity due to the affinity of the chromium ions to the amino groups, and showed that co-condensation of tetraethoxysilane (TEOS) and 3-aminopropyl triethoxysilane (APTES) resulted in higher metal sorption capacity of the materials compared to post-synthesis grafting of aminopropyl groups onto the mesoporous silica particles.

Mesoporous silica particles of MCM-41 type were synthesized by sol-gel method from tetraethyl orthosilicate (TEOS) in 2-methoxyethanol and deionized water mixture in base conditions at room temperature. Ammonia or sodium hydroxides were used as catalysts and cetyl-trimethylammonium bromide (CTAB) and n-dodecyl-trimethylammonium bromide (DTAB) as structure directing agents. The porosities and the ordered structure have been analyzed using transmission and scanning electron microscopy, small angle neutron and Xray diffraction, nitrogen adsorption, thermal analysis and FTIR spectroscopy. The samples consist of spherical particles of sub-micrometer size, with radially arranged pores. The comparison of the effect of the different surfactants and catalysts shows that by varying the surfactant type and their proportion, the pore sizes can be controlled. As compared to the commonly used ammonia catalyst, the use of NaOH as catalyst results in a much smaller porosity of the as-prepared materials. These materials are not resisting to the heat treatment at 700 ºC used for the template removal, and the ordered porous structure is completely lost.

Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions.

Given the modeling and predictive abilities of quantitative structure activity relationships (QSARs) for genotoxic carcinogens or mutagens that directly affect DNA, the present research investigates structural alert (SA) intermediate-predicted correlations ASA of electrophilic molecular structures with observed carcinogenic potencies in rats (observed activity, A = Log[1/TD50], i.e., ASA=f(X1SA,X2SA,…)). The present method includes calculation of the recently developed residual correlation of the structural alert models, i.e., ARASA=f(A−ASA,X1SA,X2SA,…). We propose a specific electrophilic ligand-receptor mechanism that combines electronegativity with chemical hardness-associated frontier principles, equality of ligand-reagent electronegativities and ligand maximum chemical hardness for highly diverse toxic molecules against specific receptors in rats. The observed carcinogenic activity is influenced by the induced SA-mutagenic intermediate effect, alongside Hansch indices such as hydrophobicity (LogP), polarizability (POL) and total energy (Etot), which account for molecular membrane diffusion, ionic deformation, and stericity, respectively. A possible QSAR mechanistic interpretation of mutagenicity as the first step in genotoxic carcinogenesis development is discussed using the structural alert chemoinformation and in full accordance with the Organization for Economic Co-operation and Development QSAR guidance principles.

Aiming to assess the role of individual molecular structures in the molecular mechanism of ligand-receptor interaction correlation analysis, the recent Spectral-SAR approach is employed to introduce the Quantum-SAR (QuaSAR) "wave" and "conversion factor" in terms of difference between inter-endpoint inter-molecular activities for a given set of compounds; this may account for inter-conversion (metabolization) of molecular (concentration) effects while indicating the structural (quantum) based influential/detrimental role on bio-/eco-effect in a causal manner rather than by simple inspection of measured values; the introduced QuaSAR method is then illustrated for a study of the activity of a series of flavonoids on breast cancer resistance protein.

Mesoporous silica particles have been synthesized by sol-gel method from tetraethoxysilane (tetraethylorthosilicate, TEOS) and methyltriethoxysilane (MTES), in ethanol and water mixture, at different ratios of the of the silica precursors. Ammonia was used as catalyst at room temperature and hexadecyltrimethylammonium bromide (cetyltrimethylammonium bromide, CTAB) as the structure directing agent. Nitrogen sorption, X-ray diffraction and small-angle neutron scattering gave information on the evolution of the gel structure and pore morphologies in the function of MTES/TEOS molar ratio. Thermogravimetric and differential thermal analysis showed that with addition of MTES the exothermic peak indicating the oxidation of the low molecular weight organic fragments shift to higher temperature. A room-temperature, one-pot synthesis of MCM-41 type materials is presented, in which the variation of the MTES concentration allows to change the hydrophobicity, preserving the specific properties materials, like the ordered pore structure, large specific surface area and high porosity, making them suitable for selective uptake of guest species in drug loading applications. Specifically, the obtained materials had cylindrical pores, specific surface areas up to 1101 m 2 /g and total pore volumes up to 0.473 cm 3 /g. The obtained mesoporous materials are susceptible for further functionalization to improve their selective uptake of guest species in drug delivery applications.

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