Nature-Inspired and Synthetic Compounds: New Frontiers in Bioactivity and Drug Discovery
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Bioactives and Nutraceuticals".
Deadline for manuscript submissions: 31 December 2025 | Viewed by 37
Special Issue Editors
Interests: computational chemistry; drug discovery; molecular simulation; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; QSAR; drug discovery; molecular simulation; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Natural products and their synthetic analogues have long played a fundamental role in the discovery of new therapeutic candidates. Nature-inspired molecules continue to influence drug design, while recent advances in synthetic chemistry, biotechnology, and computational tools have significantly improved the bioactivity, stability, and selectivity of drug candidates.
This Special Issue aims to present high-quality research on bioactive compounds—whether derived from natural sources or synthetically engineered—with promising pharmacological potential against a broad spectrum of diseases. These include cancer, infectious and neurodegenerative disorders, metabolic syndromes, autoimmune and inflammatory diseases, cardiovascular and dermatological conditions, and age-related ailments.
This Special Issue showcases innovative strategies tackling global health challenges through drug discovery and development. Topics of interest include the elucidation of molecular and cellular mechanisms of action, the discovery and profiling of novel natural or synthetic products, the improvement of drug efficacy and safety, and the development of advanced, eco-friendly delivery systems to improve bioavailability and therapeutic targeting. Special attention will be given to the integration of emerging technologies—such as artificial intelligence, machine learning, digital twin modeling, and the Internet of Things—in optimizing drug design, disease modeling, and personalized medicine. This multidisciplinary platform supports the transition toward more sustainable and efficient pharmaceutical innovation.
Dr. Alina Bora
Dr. Luminita Crisan
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 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
- natural and synthetic products
- drug discovery and development
- drug repurposing
- artificial intelligence and machine learning
- biological evaluation
- healthcare
- green and sustainable chemistry
- natural and synthetic drug applications
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.