Advances in Computer-Aided Drug Design and Synthesis
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: 30 June 2026 | Viewed by 45
Special Issue Editor
Interests: medicinal chemistry & drug design; natural products; extraction of compounds of natural origin; new inhibitors; computer-aided drug design; structure-based virtual screening; pharmacophore modeling; molecular docking; molecular dynamics simulation
Special Issue Information
Dear Colleagues,
Molecules of natural origin are those obtained from plants, bacteria, fungi, marine organisms, and animals of different sizes. Many compounds obtained from these sources have become drugs or served as scaffolds for the development of pharmacologically active compounds. However, the toxicity, pharmacokinetic profile, and chemical instability of the compounds are barriers that can make the discovery and design of new drugs unfeasible. To overcome these challenges, in vitro and in vivo investigations can be performed to improve the biological and pharmacokinetic properties of promising molecules.
Therefore, we are pleased to invite you to submit original or review articles that focus on the extraction and chemical characterization of products of natural origin and investigation of their therapeutic activities to this Special Issue.
Review and research articles for this Special Issue may include, among others, the following approaches:
- Extraction and chemical characterization of essential oils;
- Extraction, isolation, and characterization of compounds of natural origin;
- In vitro evaluation of the biological properties of natural products;
- In vivo evaluation of compounds of natural origin;
- Drug design and in silico evaluation of compounds of natural origin.
Dr. Jorddy N. Cruz
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. 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
- extraction
- pharmacological potential
- biological activities
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