Sci-Hub Software Branch: Enhanced ADMET Analyzer — A Hybrid Computational Framework Integrating Machine Learning ADMET Prediction with Nano-Zeolite Drug Delivery Applications

• Israa M Shamkh-author

  Botany and Microbiology Department, Faculty of Science, Cairo University, Giza 12613, Egypt

  Author

• Rehab Mahmoud Hafez M Shamkh-author

  Botany and Microbiology Department, Faculty of Science, Cairo University, Giza 12613, Egypt

  Author

• Ihosvany Camps

  Physical Chemistry, Universidade Federal De Alfenas (Unifal), Departamento De Física, 37133-840, Alfenas, Mg, Brazil

  Author

• Mahmoud A. Elbas

  Botany and Microbiology Department, Faculty of Science, Al-Azhar University, 11884 Nasr City Cairo, Egypt

  Author

• Tarek A. A. Moussa

  Botany and Microbiology Department, Faculty of Science, Cairo University, Giza 12613, Egypt

  Author

The present study provides an integrated computational characterization of a smart nano-zeolite framework using the Enhanced ADMET Analyzer v4.0, a unified automated pipeline developed to perform multi-domain molecular analysis. The nano-zeolite structure was evaluated across ten analytical dimensions, including physicochemical profiling, structural geometry, electronic distribution, pharmacokinetics, toxicity, ADMET behaviour, drug-likeness evaluation, MOF-specific descriptors, pharmacogenomic interactions, and quality scoring. The physicochemical and structural findings confirmed a rigid aluminosilicate framework characterized by high hydrophilicity, large molecular size, and complete absence of organic or flexible domains. Electronic analysis demonstrated an inert charge distribution with no redox-active centers, supporting the material’s stability and biocompatibility.

Pharmacokinetic modelling revealed near-zero permeability, negligible systemic absorption, limited distribution, and slow elimination—properties consistent with non-diffusible inorganic carriers. Toxicity predictions indicated no mutagenic, carcinogenic, or genotoxic risks, with only mild immunotoxicity signals typically associated with inorganic nanoparticles. MOF-specific indices highlighted high porosity, strong thermal stability, and favourable void fraction, underpinning its suitability for drug loading and controlled therapeutic release. The pharmacogenomic evaluation showed no significant interaction with metabolic gene variants, reinforcing its behaviour as a genetically neutral carrier.

Collectively, the integrated computational outputs confirm that the nano-zeolite acts as a stable, inert, and biocompatible nanocarrier rather than a drug-like molecule. Its physicochemical resilience, low toxicity, hydrophilic nature, and pronounced porosity underscore its potential for advanced applications in targeted delivery and nanomedicine. This unified analytical framework provides a reproducible and efficient approach for evaluating nanocarrier systems and supports the translational relevance of nano-zeolite in future therapeutic platforms.

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Copyright (c) 2026 Israa M Shamkh-author, Rehab Mahmoud Hafez M Shamkh-author, Ihosvany Camps, Mahmoud A. Elbas, Tarek A. A. Moussa (Author)

This work is licensed under a Creative Commons Attribution 4.0 International License.

This work is licensed under a Creative Commons Attribution 4.0 International License.