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Citation |
Truicu FN, Damian RO, Butoi MA, Belghiru VI, Rotaru LT, Puticiu M, Văruț RM. Int. J. Mol. Sci. 2024; 25(9). |
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Copyright |
(Copyright © 2024, Molecular Diversity Preservation International) |
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DOI |
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PMID |
38731919 |
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PMCID |
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Abstract |
Smoke intoxication is a central event in mass burn incidents, and toxic smoke acts at different levels of the body, blocking breathing and oxygenation. The majority of these patients require early induction of anesthesia to preserve vital functions. We studied the influence of hemoglobin (HMG) and myoglobin (MGB) blockade by hydrochloric acid (HCl) in an interaction model with gaseous anesthetics using molecular docking techniques. In the next part of the study, molecular dynamics (MD) simulations were performed on the top-scoring ligand-receptor complexes to investigate the stability of the ligand-receptor complexes and the interactions between ligands and receptors in more detail. Through docking analysis, we observed that hemoglobin creates more stable complexes with anesthetic gases than myoglobin. Intoxication with gaseous hydrochloric acid produces conformational and binding energy changes of anesthetic gases to the substrate (both the pathway and the binding site), the most significant being recorded in the case of desflurane and sevoflurane, while for halothane and isoflurane, they remain unchanged. According to our theoretical model, the selection of anesthetic agents for patients affected by fire smoke containing hydrochloric acid is critical to ensure optimal anesthetic effects. In this regard, our model suggests that halothane and isoflurane are the most suitable choices for predicting the anesthetic effects in such patients when compared to sevoflurane and desflurane. Language: en |
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Keywords |
*Anesthesia, General; *Molecular Docking Simulation; *Molecular Dynamics Simulation; Anesthetics, Inhalation/chemistry; Binding Sites; computational chemistry; general anesthesia; halogenated anesthetics; Halothane/chemistry; hemoglobin blockade; Hemoglobins/chemistry/metabolism; Humans; hydrochloric acid; Hydrochloric Acid/chemistry; mass fire events; myoglobin blockade; Myoglobin/chemistry; personalized therapy; smoke inhalation; Smoke/adverse effects |