Estudo das ftalocianinas metálicas na adsorção de gases do efeito estufa e poluentes utilizando docagem molecular

Abstract

Atmospheric pollution, driven by the emission of toxic gases, represents an environmental and public health challenge. This study investigates the application of phthalocyanines (Pc) and metal phthalocyanines (MPc) of iron (FePc), cobalt (CoPc), copper (CuPc), zinc (ZnPc), and titanium (TiPc) for the capture of gases such as carbon dioxide (CO₂), carbon monoxide (CO), ammonia (NH₃), hydrogen cyanide (HCN), hydrogen sulfide (H₂S), and aromatic compounds like benzene (C₆H₆). AutoDock Vina 1.2.0 and Gaussian 09W were the software employed in the molecular docking technique to investigate these interactions. Gaussian 09W enabled adjustments in atomic positions to minimize the total interaction energy and build the molecular models. AutoDock Vina 1.2.0 facilitated the calculation of the most favorable binding mode between the toxic molecules and the MPc and Pc, providing detailed information on the most stable adsorption positions, orientations, and energies. The analyses indicate that MPc and Pc exhibit the best interactions with C₆H₆, while the weakest coupling occurred with H₂S. Among the evaluated substances, the best binding interactions occurred with MPc, and among them, TiPc proved to be the most efficient, exhibiting the strongest attraction to CO₂. These molecules are highly promising for the capture and elimination of the tested molecules and, consequently, constitute fundamental strategies for protecting the environment, promoting public health, and ensuring sustainable development for future generations.