From Prediction to Experimental Assays of More Selective and Cleaner Bioactive Synthetics: A Systemic View
A special issue of Life (ISSN 2075-1729). This special issue belongs to the section "Pharmaceutical Science".
Deadline for manuscript submissions: 25 November 2025 | Viewed by 684
Special Issue Editors
Interests: organic synthesis; supramolecular and medicinal chemistry; clean chemistry of bioactive synthetics
Interests: organic synthesis and intellectual property; natural products and bioactive synthetics
Special Issue Information
Dear Colleagues,
There is a very fine line between desired activity and unwanted toxicity. In general terms, the aim is to develop selective bioactives, which are active against microorganisms and not humans. To this end, it is interesting to correlate predicted properties and experiments, whose results can both validate and improve bioinformatics programs, such as ADMET and predicted activities, and elucidate more assertive paths. Furthermore, the results can corroborate studies that investigate the interaction and action mechanisms behind promising bioactives. On the other hand, toxicity goes beyond cytotoxicity, becoming an environmental concern. In this sense, the search for bioactives through cleaner approaches is beneficial, especially due to potential ecotoxicity. Considering the possible disposal of drugs in the aquatic environment, toxicity experiments on Artemia salina larvae have been used as an indicative of ecotoxicity. Regarding cleaner approaches, the key aspects include prevention and reduction, such as reactions with green solvents or, preferably, solvent-free, safe reactional conditions; short reaction times; easy workup processes; and no additional purification step, making synthetic processes more economical and reducing their environmental impact. Additionally, whenever possible, preference is given to bioactives from renewable natural sources, adding biological value. This Special Issue is dedicated to compiling articles that highlight in silico/vitro activity/toxicity and its correlations.
Prof. Dr. Gabriela Fiss
Prof. Dr. Petrônio Filgueiras de Athayde-Filho
Guest Editors
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Keywords
- antimicrobial activity
- artemia salina
- bioinformatics
- drug research
- green chemistry
- lipophilicity
- medicinal chemistry
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