Title:Structure Properties and Chemical-Bio/Ecological of PAH Interactions: From Synthesis to Cosmic Spectral Lines, Nanochemistry, and Lipophilicity-Driven Reactivity
Volume: 17
Issue: 23
Author(s): Mihai V. Putz, Marina-Alexandra Tudoran and Ana-Maria Putz
Affiliation:
Keywords:
PAHs' synthesis, Exochemistry, Chemical target, Extended nanosystems' precursors, Ecotoxicity, Chemical reactivity, Mechanism
of action, Lipophilicity, SMILES, Orthogonal space of QSAR.
Abstract: Due to the current increasing interest in extended nanosystems, such as fullerenes and graphenes, based on fundamental organic
systems, polycyclic aromatic hydrocarbons (PAHs) have been recognized as highly important structures. PAHs are important because
they comprise a benchmark structure for iteratively generating nanostructures and directly produce metabolites with a toxicological
impact that has not been discerned in our post-industrial global era. Moreover, PAHs are the primary carbon structures in interstellar dust
clouds, according to recent data from astrophysical and exochemical studies. The work herein presents each aspect from a synthetic perspective;
PAHs are analyzed by illustrating the PAH chemical-biological interaction mechanism driven by chemical reactivity indices
(electronegativity, chemical hardness, and related characteristics, such as electrophilicity and chemical power). Both the gas phase and
partially de-bonding active space (related to Simplified Molecular Input Line Entry System - SMILES) structures are employed. We used
Quantitative Structure-Activity Relationships (QSAR) analysis to show that the latter better correlates with the available lipophilicity
(considered herein using the computed LogP, which is the octanol-water partition coefficient) by measuring the propensity for diverse
PAHs towards cellular wall transduction.
