Design, Synthesis, and Biological Evaluation of Novel Bioactive Compounds

Dear Colleagues,

The revelation of novel bioactive molecules remains a cornerstone of progress in drug discovery, chemical biology, and medical biology. This Special Issue of IJMS aims to provide a platform for the dissemination of innovative research that integrates molecular design, chemical synthesis, and biological evaluation. At the same time, the discovery of new naturally biologically active individual compounds should also be covered by this discussion.

We welcome original research articles, communications, and critical reviews that cover a broad range of topics. These include advances in molecular design and discovery, such as fragment-based drug discovery, rational structure- and ligand-based design, as well as nature-inspired design of bioactive compounds, in conjunction with scaffold modification, bioisosteric design, and the development of hybrid molecules. We also encourage contributions focused on synthetic methodologies, including the development of efficient and sustainable synthetic routes, applying modern catalytic and asymmetric synthesis for the construction of complex bioactive scaffolds of synthetic compounds, as well as natural products and their derivatives. Furthermore, we invite studies on the biological evaluation of bioactive molecules, encompassing in vitro and in vivo assessments of pharmacological, antimicrobial, antiviral, anticancer, and anti-inflammatory activities, as well as investigations into structure–activity relationships (SAR), and research aimed at target identification and elucidation of mechanisms of action.

This Special Issue seeks to highlight interdisciplinary contributions that connect molecular design and chemical innovation with biological insights. We particularly encourage submissions that demonstrate a clear structure–function relationship and advance our understanding of how chemical structure drives biological activity.

Dr. Sara Janowska is the Guest Editor Assistant, and Sara Janowska will help manage this Special Issue.

Prof. Dr. Monika Wujec
Prof. Dr. Oleg M. Demchuk
Guest Editors

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 100 words) can be sent to the Editorial Office for announcement on this website.

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-blind 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.