Active Molecule Design Based on Conformational Pharmacology: Synthesis, NMR Spectroscopy, and Computational Modeling
This special issue belongs to the section "Pharmacology".
Special Issue Information
Dear Colleagues,
Understanding how molecules change shape and move in solution is essential in designing effective drugs and bioactive compounds. Conformational analysis focuses on how these structural changes influence molecular activity and selectivity. This Special Issue, “Active Molecule Design Based on Conformational Pharmacology: Synthesis, NMR Spectroscopy, and Computational Modeling”, will showcase research that combines chemical synthesis, NMR spectroscopy, and computational tools to guide the rational design of active molecules.
The published articles will present new methods for building and modifying molecular frameworks, using NMR techniques to study their structures and dynamics, and applying modeling and simulations to predict biologically relevant conformations. By integrating experimental and computational approaches, these studies help clarify structure–activity relationships and support the design of compounds with improved potency, stability, and specificity.
Overall, this Special Issue will highlight practical strategies and modern techniques that connect molecular structure with function, providing valuable insights for researchers working in medicinal chemistry, chemical biology, and drug discovery.
Dr. Nikitas Georgiou
Dr. Demeter Tzeli
Guest Editors
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. Pharmaceuticals is an international peer-reviewed open access monthly 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 2900 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
- DFT
- molecular docking
- NMR
- molecular dynamics
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Published Papers
Pharmaceuticals - ISSN 1424-8247