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Interactions of Ozone-Functionalized Activated Charcoal with SARS-Cov-2 Proteases Using Molecular Docking and Dynamics #MMPMID34229805
Costa Araujo HD; Silva Arouche TD; de Carvalho Junior RN; Castro Ramalho T; Santos Borges RD; de Oliveira MS; Chagas Marques FD; de Jesus Chaves Neto AM
J Nanosci Nanotechnol 2021[Dec]; 21 (12): 6060-6072 PMID34229805show ga
The high contamination by the SARS-Cov-2 virus has led to the search for ways to minimize contagion. Masks are used as part of a strategy of measures to suppress transmission and save lives. However, they are not sufficient to provide an adequate level of protection against COVID-19. Activated charcoal has an efficient antibacterial action, adsorption and low cost. Here, the interaction between two molecules of activated carbon was analyzed, interacting with two structures of the SARS-Cov-2, through docking and molecular dynamics using the platforms Autodock Vina 4.2.6, Gaussian 09 and Amber 16. As a result, the complexes from ozone-functionalized coal to viral structures happen mainly through hydrophobic interactions at the binding site of each receptor. The values of the mean square deviations of the two systems formed by ligands/receptors and showed better stability. The results of Gibbs free energy showed a better interaction between proteins and functionalized charcoal, with big up tri, openGtotal values of -48.530 and -38.882 kcal/mol. Thus, the set formed by combinations of proteins with functionalized activated carbon tends to more efficiently adsorb the protein components of the coronavirus to the pores of the activated carbon with ozone during filtration.
J+Nanosci+Nanotechnol 2021 ; 21 (12): 6060-6072
