Topic Editors

Centro de Investigação de Montanha (CIMO), Instituto Politécnico de Bragança, 5300-253 Braganca, Portugal
Centro de Química, Universidade do Minho (CQ/UM), Campus de Gualtar, 4710-057 Braga, Portugal

Progress in Drug Design: Science and Practice

Abstract submission deadline
28 February 2027
Manuscript submission deadline
30 April 2027
Viewed by
1830

Topic Information

Dear Colleagues,

Drug design is a complex and evolving field within pharmaceutical science that aims to develop new synthetic compounds based on knowledge of biological targets. Over time, drug design has evolved into a well-organized science with a solid theoretical background and practical applications. Rational drug design uses knowledge of biological targets to create complementary molecules, involves ligand-based and structure-based design methods, and often employs computer-aided techniques for modeling and prediction.

The optimization of drug synthesis and properties including efficacy, safety, bioavailability, and metabolic stability should be considered; focus should be placed on "drug-like" properties to improve oral bioavailability and reduce toxicity. An increased emphasis should be placed on personalized medicine and targeted therapies, as well as the development of more sophisticated predictive models for drug efficacy and safety.

Drug design remains a critical component of pharmaceutical research, combining scientific innovation with practical applications to address unmet medical needs and improve patient outcomes.

Dr. Rui M. V. Abreu
Dr. Maria João Queiroz
Topic Editors

Keywords

  • rational drug design
  • computer-aided drug design
  • drug discovery
  • synthesis
  • biological targets
  • molecular docking
  • molecular dynamics
  • virtual screening
  • QSAR (quantitative structure–activity relationship)
  • pharmacokinetics

Participating Journals

Journal Name Impact Factor CiteScore Launched Year First Decision (median) APC
Biomolecules
biomolecules
4.8 9.2 2011 17.9 Days CHF 2700 Submit
Chemistry
chemistry
2.4 3.9 2019 15 Days CHF 1800 Submit
International Journal of Molecular Sciences
ijms
4.9 9.0 2000 17.8 Days CHF 2900 Submit
Molecules
molecules
4.6 8.6 1996 15.1 Days CHF 2700 Submit
Pharmaceuticals
pharmaceuticals
4.8 7.7 2004 16 Days CHF 2900 Submit

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Published Papers (1 paper)

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24 pages, 3807 KB  
Article
Molecular and Pharmacokinetic Rationale for the Use of Chelidonium majus L. in Wound Healing: An In Silico and In Vitro Validation
by Ana Borges, Carlos Seiti H. Shiraishi, Rui M. V. Abreu, María Luisa Martín Calvo, Josiana A. Vaz and Ricardo C. Calhelha
Molecules 2026, 31(8), 1320; https://doi.org/10.3390/molecules31081320 - 17 Apr 2026
Viewed by 400
Abstract
Wound healing involves the coordinated regulation of inflammation, angiogenesis, and extracellular matrix remodeling, processes modulated by natural bioactives. In this context, Chelidonium majus L. (C. majus), a plant rich in alkaloids and flavonoids, remains mechanistically underexplored. This study, therefore, investigates its [...] Read more.
Wound healing involves the coordinated regulation of inflammation, angiogenesis, and extracellular matrix remodeling, processes modulated by natural bioactives. In this context, Chelidonium majus L. (C. majus), a plant rich in alkaloids and flavonoids, remains mechanistically underexplored. This study, therefore, investigates its metabolites using an integrated computational–experimental approach and evaluates their applicability in sericin-based wound-healing systems. A curated database of 83 C. majus bioactive compounds was analyzed using cheminformatics and molecular docking against key wound-healing targets (iNOS, VEGF, MMP-3, and tyrosinase), followed by ADMET and toxicity prediction (StopTox). Selected plant–sericin formulations were subsequently evaluated for wound-healing activity using an in vitro fibroblast scratch assay. Docking revealed strong binding affinities for several metabolites, particularly protopine, kaempferol-3-rutinoside, cynaroside, hesperidin, quercetin-3-rhamnosylrutinoside, and vitexin, indicating multi-target modulation across inflammatory, proliferative, and remodeling phases of tissue repair. ADMET and toxicity analyses predicted favorable dermal safety and pharmacokinetic profiles for most compounds. Consistently, in vitro assays demonstrated that C. majus–sericin systems had fibroblast migration and wound closure in a concentration- and ratio-dependent manner, with improved healing kinetics observed at 150 µg/mL and for formulations containing higher relative proportions of both components. The experimental outcomes supported the pro-angiogenic and matrix-stabilizing mechanisms predicted in silico. Overall, C. majus metabolites exhibit polypharmacological wound-healing activity, supporting their integration into sericin-based systems as a promising strategy for topical therapies. Full article
(This article belongs to the Topic Progress in Drug Design: Science and Practice)
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