Medicinal Chemistry

The Medicinal Chemistry Section of the journal Molecules publishes original research and review articles that increase our understanding of how the chemical structure of bioactive molecules determines their pharmacodynamic, pharmacokinetic, and physicochemical properties and, hence, their therapeutic potential. In particular, this Section mainly invites contributions that report on:

-The design, synthesis, chemical characterization¹, and biological evaluation of novel compounds against biological targets of therapeutic, diagnostic, or theranostic interest, and/or the assessment of their physicochemical and pharmacokinetic properties;

-The isolation from herbal plants and separate biological characterization of individual bioactive compounds and/or their semisynthetic derivatives;

-Hit-to-lead projects that lead to a significant optimization of potency, or physicochemical and/or pharmacokinetic properties;

-Computational², molecular biology, and/or structural biology studies that shed light on the structure and function of biological targets of therapeutic, diagnostic, or theranostic interest and on their interaction with known or novel compounds, thereby enabling the rational design of optimized ligands;

-Computational² and biological studies of known drugs or their derivatives that address their interaction with novel biological targets for repositioning purposes;

-Novel synthetic, computational², or biological methodologies of relevance in medicinal chemistry;

-Development and application of materials for medicinal chemistry purposes, such as drug delivery and drug targeting.

Manuscripts that report on the biological evaluation of mixtures of compounds, such as plant extracts, or purely pharmacological studies that look deeper into the standard action of well-established drugs will normally not be considered for publication in this Section.

¹ Authors are encouraged to present additional data and files about the purity and characterization of new compounds that are auxiliary to the main content of the article. The goal is to keep the main body of the article concise but also provide detailed information that increases reproducibility and availability of presented research. Examples include (but are not limited to) NMR spectra, or routine preparations of substrates. All new entities must be fully characterized by appropriate analytical methods with sufficient evidence for composition, structure, and purity. The identity and bulk purity of compounds and materials should be verified with elemental analysis or other appropriate methods.

² Manuscripts that mainly describe computational studies need to be accompanied by experimental validation. For QSAR or molecular docking modeling, a sufficient number of new compounds should be included and discussed. Molecular docking or other modeling methods that lead to predictions of bioactivity or other properties of interest must be accompanied by experimental data that demonstrate the reasonableness of the computation. As with chemical and biological methods, authors should present sufficient information to allow computational methods to be reproduced and tested in other laboratories.