From Drug Design to Mechanistic Understanding and Resistance
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 7
Special Issue Editor
Special Issue Information
Dear Colleagues,
This Special Issue aims to establish an interdisciplinary forum dedicated to addressing contemporary challenges in drug discovery and development, with a focus on rational design, mechanistic investigation, and drug resistance. A precise understanding of a drug's mechanism of action is essential for its optimization, and the emergence of resistance serves as a critical test of that mechanistic knowledge. Consequently, insights derived from resistance mechanisms directly inform the subsequent development of therapeutic agents.
The principal objective is to advance this integrative perspective by featuring pioneering research that connects design, mechanism, and resistance into a coherent cycle. We invite submissions that extend beyond the introduction of novel chemical or biological entities to include rigorous elucidation of their target interactions and the processes by which these interactions are compromised under selective pressure. The ultimate goal is to assemble contributions that offer strategic progress against drug resistance, thereby promoting the development of more durable and sustainable treatment solutions.
This journal encompasses a broad range of disciplines, from computational chemistry and structural biology to cell biology, microbiology, oncology, pharmacology, and clinical medicine. Relevant therapeutic areas include anti-infective agents (targeting bacterial, fungal, viral, and parasitic pathogens), anticancer drugs, and therapeutics for chronic diseases where resistance is a principal concern, such as kinase inhibitor resistance in oncology and tolerance to neuropsychiatric drugs.
Emphasis is placed on the integration of fundamental science with translational relevance. Submissions may address early discovery, preclinical development, or translational research that clarifies resistance mechanisms or informs clinical strategy. Studies employing innovative methodologies to bridge these domains are particularly encouraged.
Topics of interest include, but are not limited to, the following themes. Integrative studies connecting multiple themes are strongly encouraged.
1. Innovative Drug Design and Discovery Methods
(1) Computationally Guided Design: AI/ML-enabled virtual screening, de novo design, and ADMET prediction; structure-based optimization targeting mutant or resistance-associated proteins.
(2) Targeted Protein Degradation: Design and application of novel PROTACs, molecular glues, and related technologies, emphasizing their potential to overcome resistance to conventional inhibitors.
(3) Emerging Therapeutic Modalities: Development and optimization of Antibody-Drug Conjugates (ADCs), peptide therapeutics, and nucleic acid-based drugs for intractable targets or resistant disease states.
2. Mechanistic Investigation
(1) Structural Biology: Application of cryo-electron microscopy, X-ray crystallography, and NMR to determine high-resolution structures of drug-target complexes, elucidating binding modes, allosteric regulation, and conformational dynamics.
(2) Chemical Biology Tools: Development and application of functional probes to study target engagement, pathway modulation, and off-target effects within complex biological systems at high resolution.
(3) Systems Pharmacology and Multi-Omics Integration: Synthesis of genomic, transcriptomic, proteomic, and metabolomic data to map systemic drug effects, identify novel biomarkers, and anticipate adverse outcomes.
Suitable submissions include original research articles, high-quality reviews (systematic or perspective), short communications, and perspective articles. Review articles should provide critical synthesis and novel conceptual insights into a defined field, rather than solely summarizing the published literature.
Dr. Yuan Ma
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-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.
Keywords
- drug resistance
- drug discovery
- targeted protein degradation
- systems pharmacology
- structural biology
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
