Theoretical Study of Structural Relationships and Electrochemical Properties of Supramolecular [14-MR Macrolides]@Cn Complexes

Abstract

Macrolides are a broad spectrum of antibiotics that are commonly used in human pathologies as well as in veterinary medicine. The electrochemical detection of macrolide antibiotics were studied at various methods using amperometric and coulometric detectors. Since the discovery of fullerenes (Cn), one of the main classes of carbon compounds, the unusual structures and physiochemical properties of these molecules have been discovered, and many potential applications and physicochemical properties have been introduced. Up to now, various empty carbon fullerenes with different numbers “n,” such as C60, C70, C76, C82, and C86, have been obtained. Topological indices are digital values that are assigned based on chemical composition. These values are purported to correlate chemical structures with various chemical and physical properties. They have been successfully used to construct effective and useful mathematical methods to establish clear relationships between structural data and the physical properties of these materials. In this study, the number of carbon atoms in the fullerenes was used as an index to establish a relationship between the structures of Erythromycin-A (EA), Erythromycin-A enol ether (EMEN), Olendomycin (OM), and Anhydroerythromycin-A (AEA), 1-4 and fullerenes Cn (n = 60, 70, 76, 82 and 86), which create [Tetracyclines]@Cn, A-1 to A-5 ([EA]@Cn), B-1 to B-5 ([EMEN]@Cn), C-1 to C-5 ([OM]@Cn), and D-1 to D-5 ([AEA]@Cn). The relationship between the number of carbon atoms and the free energies of electron transfer (ΔGet(1) to ΔGet(4)) is assessed using the Rehm-Weller equation for A-1 to A-5, B1 to B-5, C-1 to C-5, and D-1 to D-5 supramolecular [14-MR Macrolides]@Cn complexes 5-24. Calculations are presented for the four reduction potentials (Red.E1 to Red.E4) of fullerenes C n . The results were used to calculate the four free-energies of electron transfer (ΔGet(1) to ΔGet(4)) of supramolecular complexes A-1 to A-18 to B-1 to B-18, C-1 to C-18, and D-1 to D-18 (5-76) for fullerenes C60 to C300.