The presence of medicinal compounds (MCs) including antibiotics (ANTs) in water sources is a threat to the health of the environment and human. In line with this environmental and health issue, natural deep eutectic solvents (NADES) can play a useful role in transporting or removing MCs from water sources. Solubility and transport of ciprofloxacin (CFX) by a NADES based on choline chloride as hydrogen bond acceptor (HBA) and malic acid as hydrogen bond donor (HBD) with a molar ratio of 1:1 was studied using the classical molecular dynamics. The results of radial distribution functions and spatial distribution functions showed that structural properties of CFX have different trends in water under the influence of interaction with HBD and HBA. The presence of NADES in the water reduced the number of CFX around the water and removed it from the accumulation state. The diffusion coefficient of CFX in the presence of NADES is associated with an increase that confirms the departure of CFX from the accumulation state. The analysis of the hydrogen bond (HB) network showed that the retention time of HB for CFX…CFX interactions does not necessarily follow the number of HBs and the interaction in the presence NADES is of instantaneous type.

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