Effect of Molecular Structure on the Distribution, Pharmacokinetics, and Metabolic Transformation of Bioactive Compounds
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 30 June 2026 | Viewed by 169
Special Issue Editor
Interests: rotational and vibrational spectroscopy; molecular reactivity; intermolecular interactions; periodic calculations; SEP generation; metal complexes; photovoltaic cells; docking study; QSAR calculation
Special Issue Information
Dear Colleagues,
The relationship between molecular structure and the biological fate of bioactive compounds is a central issue in medicinal chemistry, pharmacology, and drug development. Structural features such as functional groups, stereochemistry, lipophilicity, molecular size, and electronic distribution play a decisive role in determining absorption, distribution, pharmacokinetics, and metabolic transformation. Understanding how these parameters influence bioavailability, target selectivity, metabolic stability, and toxicity is essential for optimizing therapeutic efficacy and safety.
This Special Issue aims to highlight recent advances in elucidating structure–pharmacokinetics–metabolism relationships of bioactive molecules, including small organic compounds, natural products, prodrugs, and emerging therapeutic agents. Contributions may address experimental, computational, and in silico approaches that link molecular design to pharmacokinetic behavior, enzyme–substrate interactions, metabolic pathways, and biotransformation mechanisms. Studies involving structure–activity relationships (SAR), quantitative structure–property relationships (QSPR), molecular modeling, and metabolomics are particularly welcome.
By bringing together interdisciplinary research, this Special Issue seeks to provide a comprehensive understanding of how molecular architecture governs biological performance, offering valuable insights for rational drug design, optimization strategies, and personalized medicine.
Dr. Mohammed Salah
Guest Editor
Manuscript Submission Information
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Keywords
- molecular structure
- pharmacokinetics
- metabolic transformation
- bioavailability
- structure–activity relationship (SAR)
- drug metabolism
- bioactive compounds
- molecular modeling
- ADMET
- medicinal chemistry
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