Effect of Molecular Structure on the Distribution, Pharmacokinetics, and Metabolic Transformation of Bioactive Compounds

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

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the Special Issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.