Biological Applications, Theoretical Studies, Nanomedicine and Molecular Docking Studies in Drug Discovery

Dear Colleagues,

This Special Issue, entitled “Biological Applications, Theoretical Studies, Nanomedicine and Molecular Docking Studies in Drug Discovery”, aims to highlight interdisciplinary approaches that integrate computational modeling, biological experimentation, and nanotechnology to advance modern drug discovery. The convergence of molecular docking, molecular dynamics, virtual screening, and QSAR with in vitro and in vivo validation provides efficient and cost‑effective strategies for identifying and optimizing drug candidates, while innovations in nanomedicine and targeted delivery systems address key translational challenges related to solubility, bioavailability, pharmacokinetics, and safety. This Special Issue welcomes original research articles and review papers that present theoretical, experimental, and nanotechnology‑enabled strategies for the discovery and development of small molecules, natural products, peptides, and advanced therapeutic platforms, with the aim of fostering reproducible, translational, and ethically responsible drug discovery pipelines.

In this Special Issue, original research articles and comprehensive review papers are welcome. Research topics may include, but are not limited to, the following areas:

Molecular docking and structure‑based drug design;
Molecular dynamics simulations and free-energy calculations;
Virtual screening and QSAR modeling;
Integration of in silico and in vitro drug discovery strategies;
Biological evaluation of drug candidates in cell‑based and animal models;
Nanomedicine and nano‑enabled drug delivery systems;
Targeted and controlled release formulations;
Natural products, herbal extracts, and peptide‑based therapeutics;
Novel small‑molecule scaffolds and lead optimization strategies;
Translational and preclinical drug development studies.

Dr. Moragot Chatatikun
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.