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Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment

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Abstract

Context

Electronic durable behavior on the material surface was accompanied by a class of antipsychotic drugs (APD) to describe the surface modification in the designed adsorption model. Hierarchically Zn-MOF system was utilized for estimating its capacity for drug molecule removal. Geometrically optimized strategy on the studied systems was performed using DFT/GGA/PBE. FMOs analysis was depicted based on the same level of calculations, and molecular electrostatic potential surface (MEP) was generated for unadsorbed and adsorbed systems to illustrate the variation in the surface-active sites. By interpreting the electronic density of states (DOS), the atomic orbital can be identified as a major or minor electronic distribution by PDOS graph. Adsorption locating behavior was considered to detect the significant surface interaction mode between APD and Zn-MOF surface based on lower adsorption energy. The stability of the adsorbed model was best described through dynamic simulation analysis with time through elevated temperatures. The non-covalent interactions were described using RDG/NCI analysis to show the major favorable surface interaction predicting the highly stable adsorption system.

Methods

The most accurate geometrical computations were performed using the materials studio software followed by surface cleavage and vacuum slab generation. The first principle of DFT was used to apply CASTEP module with GGA/PBE method for band structure and DOS calculations. Three systems of antipsychotic drugs were computationally studied using CASTEP simulation package and adsorbed on an optimized Zn-MOF surface. Adsorption locator module predicted the preferred adsorption mechanistic models, in which the first model was arranged to be more stable, to confirm the occurrence of some interactions in the adsorption mechanism.

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Authors and Affiliations

  1. Department of Applied Sciences, University of Technology, Baghdad, Iraq

    Ali Abdullah Issa & Maryam Dhary Kamel

  2. Chemistry Department, Faculty of Science, Alexandria University, Alexandria, Egypt

    Doaa S. El-Sayed

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  1. Ali Abdullah Issa
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  2. Maryam Dhary Kamel
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  3. Doaa S. El-Sayed
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Contributions

Ali Abdullah Issa: investigation, validation, data curation, writing—original draft. Maryam Dhary Kamel: investigation, validation, writing—original draft. Doaa S. El-Sayed: resources, supervision, formal analysis, conceptualization, writing—review and editing.

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Correspondence to Doaa S. El-Sayed.

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Issa, A.A., Kamel, M.D. & El-Sayed, D.S. Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment. J Mol Model 30, 106 (2024). https://doi.org/10.1007/s00894-024-05896-2

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