Computational Design and Therapeutic Applications of Peptide-Based Drugs
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biology".
Deadline for manuscript submissions: 20 November 2025 | Viewed by 2477
Special Issue Editor
Interests: peptide therapeutics; molecular modeling; drug design; protein-protein interactions; bioavailability optimization
Special Issue Information
Dear Colleagues,
Peptide-based drugs offer unique advantages, including target specificity and lower toxicity, making them promising therapeutic candidates. In silico design of therapeutic peptides is revolutionizing the field of drug discovery by leveraging computational methods to predict, model, and optimize peptide structures before synthesis. Peptides, composed of short chains of amino acids, offer unique therapeutic potential due to their high specificity, low toxicity, and ability to target complex protein–protein interactions. However, poor stability, low bioavailability, and rapid degradation are some of the challenges that need to be addressed for their therapeutic application.
This Special Issue, "Computational Design and Therapeutic Applications of Peptide-Based Drugs", highlights cutting-edge computational and in silico strategies to accelerate peptide drug development. Bioinformatics approaches, structure-based design, molecular dynamics simulations, and quantum mechanical modeling are central to optimizing peptide stability, bioavailability, and receptor binding affinity. Advances in machine learning and AI are shaping therapeutic peptide design rules with enhanced pharmacokinetics. Furthermore, this Special Issue explores how modifications at the molecular level, such as cyclization and amino acid substitutions, are improving peptide resistance to enzymatic degradation. The therapeutic applications discussed cover a range of diseases, including cancer, metabolic disorders, and microbial infections, showcasing the immense potential of computational tools in creating next-generation peptide therapeutics. This collection of original research and review articles illustrates how molecular insights are driving innovations in peptide drug design and therapeutic applications.
Dr. Shayon Bhattacharya
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 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.
Keywords
- peptide drug design
- in silico drug discovery
- peptide–protein interactions
- therapeutic peptides
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.
