Self-association process of tetracycline antibiotic in different aqueous solutions: a joint experimental study and molec
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ORIGINAL PAPER
Self‑association process of tetracycline antibiotic in different aqueous solutions: a joint experimental study and molecular dynamics simulation Mahtab Nabavi1 · Mohammad Reza Housaindokht1,2 · Mohammad Reza Bozorgmehr3 · Abbas Sadeghi4,5 Received: 8 April 2020 / Accepted: 8 June 2020 © Iranian Chemical Society 2020
Abstract Tetracycline is one of the most commonly used antibiotics in a wide range of antibacterial drugs. Self-association of drugs (e.g. antibiotics) causes problems, such as increasing toxicity and reducing penetration of drugs through cell membranes. In this study, the self-association process of tetracycline was investigated experimentally and theoretically in aqueous, ethanol, and salt solutions. Spectroscopy studies showed that the self-association process occurred in salt solution at lower concentrations of tetracycline in comparison with the other two solutions. However, the presence of ethanol led to a delay in the self-association process. The self-association constants of tetracycline were obtained by using experimental values. Moreover, the analysis of the number of clusters and solvent accessible surface area were carried out by molecular dynamics (MD) simulations. The MD results clarified that the tetracycline self-association process happened earlier in salt solution compared to the others through forming the larger clusters by the hydrophobic interactions, whereas the presence of ethanol caused a reduction in the self-association process and the cluster populations through weakening the hydrophobic interactions. Furthermore, the type of the involved interactions in the formation of the tetracycline clusters was investigated by RDG analysis. The obtained results revealed that van der Waals interactions possessed a fundamental influence on the formation of tetracycline clusters. Keywords Self-association · Tetracycline antibiotic · UV–Vis absorption spectroscopy · Fluorescence emission spectroscopy · Molecular dynamics simulation
Introduction
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s13738-020-01977-0) contains supplementary material, which is available to authorized users. * Mohammad Reza Housaindokht [email protected] 1
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran
2
Research and Technology Center of Biomolecules, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran
3
Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
4
Natural and Traditional Products Affairs, Food and Drug Administration, MUMS, Mashhad, Iran
5
Food and Drug Laboratory Research Center, Food and Drug Organization, MOH&ME, Tehran, Iran
Tetracycline is the important and broadly used antibiotic after quinolones and penicillins, first discovered in 1940 [1–3]. This antibiotic is active against both gram-positive and gram-negative microorganisms that causes bacterial death and inhibits protein synthesis by binding to the 30S subunit of the bact
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