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 19
Special Issue Editors
Interests: computational chemistry; QSAR; drug discovery; molecular simulation; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; 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. Luminita Crisan
Dr. Alina Bora
Guest Editors
Manuscript Submission Information
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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
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