Abstract

CARRILLO HERNANDEZ, Miguel Á.; HIROTA, Wilson H.  and  PARRA, José G.. Behavior of amoxicillin in water by means of implicit and explicit solvation methods. Rev.Colomb.Quim. [online]. 2022, vol.51, n.2, pp.25-34.  Epub Jan 12, 2024. ISSN 0120-2804.  https://doi.org/10.15446/rev.colomb.quim.v51n2.103567.

The molecular behavior of amoxicillin in water was explored with implicit and explicit solvation using two strategies that combine different molecular simulation techniques to assess the scope of these procedures. With these two computational calculation strategies, the molecular conformation of amoxicillin was determined in aqueous phase. In the first strategy, the conformation generator Ballon-v1.8.2 was used and the stability of the conformations in water was evaluated using the solvation free energy determined with the SMD implicit solvation method. In the second strategy, with NVT-type molecular dynamics, the spatial arrangement of this molecule in water was evaluated and, in addition, the molecular interaction between amoxicillin and water was evaluated in this simulation. The results obtained show that the most stable conformation of amoxicillin in the aqueous phase is the folded one. In addition, the solvation energy values of -121.42 and -14.58 kJ/mol obtained with implicit solvation and molecular dynamics suggest that this molecule has a high affinity for water. The radial and spatial distribution functions suggest that 3 solvation shells form around amoxicillin and that this molecule has a highly hydrophilic region. Finally, the strategy using molecular dynamics allows to obtain better equilibrium conformations than the simulation strategy using the Ballon-v1.8.2 conformation generator.

Keywords : Conformations; molecular interactions; molecular simulations; solvation.

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