Anticancer Drugs: Molecular Research and Progress
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Oncology".
Deadline for manuscript submissions: 31 January 2027 | Viewed by 227
Editor
Interests: structural bioinformatics; anticancer agents; mechanism of action; molecular dynamics; molecular pharmacology
Special Issue Information
Dear Colleagues,
This Special Issue, titled “Anticancer Drugs: Molecular Research and Progress” invites original research and review articles that explore the molecular mechanisms underlying the activity of promising anticancer agents through both experimental and computational approaches. Contributions may include, but are not limited to, studies employing quantum chemical calculations, molecular dynamics simulations, docking studies, or machine learning models to elucidate drug–target interactions, as well as in vitro or in vivo experimental research that characterizes the biological effects, selectivity, and signaling pathways modulated by novel compounds. Of particular interest are investigations that bridge computational predictions with experimental validation to advance rational drug design and deepen our understanding of anticancer drug action at the molecular level.
Understanding the molecular mechanisms through which anticancer agents interact with their biological targets is essential for the rational development of safer and more effective therapies. Recent advances in structural biology, chemical biology, and computational modeling have enabled detailed characterization of drug–target interactions, resistance mechanisms, and signaling pathway modulation. Integrating experimental validation through computational prediction has become a cornerstone of modern anticancer drug discovery, allowing for the precise elucidation of mode-of-action and the optimization of lead compounds. This Special Issue focuses on such mechanistic studies, bridging molecular-level insights with therapeutic innovation.
We invite you to contribute original research articles, communications, and reviews to the Special Issue entitled "Anticancer Drugs: Molecular Research and Progress". This Special Issue will showcase cutting-edge studies that elucidate the molecular mechanisms of action of promising anticancer agents through experimental, computational, or hybrid methodologies.
This Special Issue will collect original research articles, reviews, communications, and opinion pieces addressing topics that combine molecular-level knowledge with the development of cancer drugs. Suggested topics include, but are not limited to, the following:
- Mechanistic studies of novel or repurposed anticancer compounds using biochemical, cellular, or biophysical assays;
- Computational approaches such as quantum chemical calculations (e.g., DFT with dispersion-corrected or range-separated functionals), molecular docking, molecular dynamics simulations, free energy perturbation, or machine learning models to predict or explain drug activity and selectivity;
- Structure–activity relationship (SAR) analyses linking chemical modifications to biological outcomes and target engagement;
- Target identification and validation, including studies on protein–ligand interactions, covalent inhibitors, allosteric modulation, or polypharmacology;
- Integrated experimental–computational workflows that validate predicted mechanisms through in vitro or in vivo models.
- Studies on drug resistance mechanisms at the molecular level and strategies to overcome them.
We look forward to receiving your contributions.
Dr. Alejandro Castro-Alvarez
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.
Keywords
- anticancer agents
- molecular mechanisms
- drug design
- computational chemistry
- experimental oncology
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