Computational and Integrated Strategies for Natural-Product-Derived Antimicrobials
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 September 2026
Special Issue Editor
Interests: computational medicinal chemistry; cheminformatics; cannabinoid and opioid receptors; GPCR; docking; quantum chemistry; molecular dynamics; homology modeling; virtual screening; QSAR
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Natural products remain one of the most diverse and valuable sources of antimicrobial agents. As global concern over drug-resistant pathogens continues to grow, modern computational and data-driven approaches have become indispensable for uncovering, analyzing, and optimizing bioactive natural-product scaffolds. Advances in molecular modeling, highly scalable molecular dynamics simulations, free-energy methods, cheminformatics, and machine learning algorithms now allow researchers to probe into antimicrobial mechanisms, predict physicochemical and pharmacokinetic properties, and explore ligand–target interactions with a level of detail that was previously unattainable. When combined with targeted experimental studies or detailed computational investigations, these tools provide a powerful platform for guiding hit identification, structure–activity relationships, and rational analog design. This Special Issue, titled “Computational and Integrated Strategies for Natural-Product-Derived Antimicrobials”, welcomes contributions that apply computational approaches to the identification or characterization of antimicrobial natural products, elucidate their mechanisms, or streamline discovery pipelines. Relevant topics include molecular modeling, molecular dynamics, QSAR, pharmacophore modeling, AI/ML-based prediction, dereplication, metabolomics-guided prioritization, genome mining, and biosynthetic gene cluster analysis. Studies that integrate in silico predictions with experimental validation, bioassay-guided isolation, chemical modification, or target identification are strongly encouraged.
In addition, broader contributions on antimicrobial lead discovery from plant, microbial, marine, and fungal sources; semi-synthetic analog development; resistance-modifying agents; and computational–experimental pipelines for complex mixtures are welcome. By embracing this expanded scope, this Special Issue aims to showcase the synergy among computational chemistry, natural-product chemistry, microbiology, and medicinal chemistry in advancing next-generation antimicrobial agents.
Dr. Pankaj Pandey
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. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). 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
- natural products
- antimicrobial discovery
- computational strategies
- molecular modeling
- molecular dynamics
- machine learning
- chemoinformatics
- structure–activity relationships
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