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Article

Microscopic Interactions of Melatonin, Serotonin and Tryptophan with Zwitterionic Phospholipid Membranes

by 1,* and 2
1
Department of Physics, Technical University of Catalonia-Barcelona Tech, 08034 Barcelona, Spain
2
School of Pharmacy, Shanghai Jiaotong University, Shanghai 200240, China
*
Author to whom correspondence should be addressed.
Academic Editor: Dharmendra Kumar Yadav
Int. J. Mol. Sci. 2021, 22(6), 2842; https://doi.org/10.3390/ijms22062842
Received: 22 February 2021 / Revised: 5 March 2021 / Accepted: 8 March 2021 / Published: 11 March 2021
The interactions at the atomic level between small molecules and the main components of cellular plasma membranes are crucial for elucidating the mechanisms allowing for the entrance of such small species inside the cell. We have performed molecular dynamics and metadynamics simulations of tryptophan, serotonin, and melatonin at the interface of zwitterionic phospholipid bilayers. In this work, we will review recent computer simulation developments and report microscopic properties, such as the area per lipid and thickness of the membranes, atomic radial distribution functions, angular orientations, and free energy landscapes of small molecule binding to the membrane. Cholesterol affects the behaviour of the small molecules, which are mainly buried in the interfacial regions. We have observed a competition between the binding of small molecules to phospholipids and cholesterol through lipidic hydrogen-bonds. Free energy barriers that are associated to translational and orientational changes of melatonin have been found to be between 10–20 kJ/mol for distances of 1 nm between melatonin and the center of the membrane. Corresponding barriers for tryptophan and serotonin that are obtained from reversible work methods are of the order of 10 kJ/mol and reveal strong hydrogen bonding between such species and specific phospholipid sites. The diffusion of tryptophan and melatonin is of the order of 107 cm2/s for the cholesterol-free and cholesterol-rich setups. View Full-Text
Keywords: melatonin; serotonin; tryptophan; phospholipid membrane melatonin; serotonin; tryptophan; phospholipid membrane
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MDPI and ACS Style

Martí, J.; Lu, H. Microscopic Interactions of Melatonin, Serotonin and Tryptophan with Zwitterionic Phospholipid Membranes. Int. J. Mol. Sci. 2021, 22, 2842. https://doi.org/10.3390/ijms22062842

AMA Style

Martí J, Lu H. Microscopic Interactions of Melatonin, Serotonin and Tryptophan with Zwitterionic Phospholipid Membranes. International Journal of Molecular Sciences. 2021; 22(6):2842. https://doi.org/10.3390/ijms22062842

Chicago/Turabian Style

Martí, Jordi, and Huixia Lu. 2021. "Microscopic Interactions of Melatonin, Serotonin and Tryptophan with Zwitterionic Phospholipid Membranes" International Journal of Molecular Sciences 22, no. 6: 2842. https://doi.org/10.3390/ijms22062842

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