Synthetic & CADD Labs – Design, Synthesis and Extraction of Bioactive Compounds

Synthetic & CADD Labs is a multidisciplinary research group within the Department of Life and Environmental Sciences (DiSVA), specializing in integrated medicinal chemistry approaches that link in silico design (CADD), Synthesis and Extraction of Bioactive Compounds. The group actively contributes to European and international collaborative projects, supporting the progression of early-stage discoveries toward validated therapeutic candidates.

Research Lines

1. Identification of new molecules with antiviral activity (targeting HIV-RT, EBOV VP35 and VP24, viral helicases from Coronaviruses and Flaviviruses, Flavivirus proteases), antitumor activity (particularly targeting kinases, hCA IX and XII, angiogenesis), antifungal and anti-inflammatory activity (COX-2, IL-6, MCP-1, FAAH), activity on CB2 receptors, opioid receptors, multi-target action, and for the treatment of neurodegenerative diseases.

2. Synthesis and semi-synthesis of organic molecules with potential pharmacological activity.

3. Application of Computer-Aided Drug Design (CADD) and virtual screening approaches for the identification of new compounds, Structure-Activity Relationship (SAR) studies, and prediction of drug-like (ADMET) properties.

4. Application of advanced chemoinformatics protocols and AI-driven data mining for pharmaceutical research and drug design.

5. Identification and structural elucidation of bioactive compounds from higher plants.

6. Study of the mechanism of action of biologically active organic compounds.

Equipment

• 2 HPLC systems: semi-preparative and analytical, with chiral separation capability

• Flash chromatography system

• Circular dichroism spectrometer

• UV-Vis spectrophotometer

• Microplate reader

• Polarimeter

• Microwave reactor for chemical reactions

• Nitrogen generator

• Knife mill

• 4 chemical fume hoods and 1 laminar flow hood

• 7 workstations (3 GPU-equipped), server, and storage

The group also has access to CESAR’s fee-based services (such as NMR, MS, X-ray, and SPR).

Collaborations

The group is part of the Paul Ehrlich Euro PhD Network.
Most important international collaborations include:

• Faculty of Life Sciences – Division of Pharmaceutical Chemistry, University of Vienna, Austria

• Department of Chemistry and Biochemistry, University of Porto, Portugal

• Semmelweis University, Budapest, Hungary

• Institute of Pharmaceutical Chemistry, University of Marburg, Germany

• Faculty of Pharmacy, University of Ljubljana, Slovenia

• Department of Pharmacology, School of Medicine, Taipei, Taiwan

• Institute of Biotechnology, Kaunas University of Medicine, Lithuania

• Institute of Oncology Research, Università della Svizzera italiana, Switzerland

• Freie Universität Berlin, Institute of Pharmacy, Germany

• Department of Pharmaceutical Chemistry – Health Research Institute, University of Nantes, France

• Institute of Organic Chemistry, Department of Chemistry, University of Hamburg, Germany

Collaborations in Italy comprise:

• Pharmaceutical and Nutraceutical Sciences Section, Department of NEUROFARBA, University of Florence

• Department of Health Sciences, “Magna Græcia” University, Catanzaro (UMG)

• IGM CNR, Pavia

• Institute of Biostructures and Bioimaging (IBB), Naples

The group is particularly interested in participating in Horizon Europe consortia, contributing expertise in:

·       Medicinal chemistry and preclinical drug discovery
·       Antiviral strategies and pandemic preparedness
·       Biomarker-driven translational research
·       Interdisciplinary projects combining chemistry, biology, AI, and digital technologies