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Molecular Scaffolds Design and Biomedical Applications
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Molecular Scaffolds Design and Biomedical Applications

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 31 May 2025 | Viewed by 2942

Special Issue Editor

Prof. Dr. Madhumita Patel

E-Mail Website
Guest Editor
Department of Chemistry and Nano Science, Ewha Womans University, Seodaemun-gu, Seoul 120-750, Republic of Korea
Interests: smart materials; thermogel; tissue engineering; scaffolds; stem cell differentiation; biomedical applications
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Molecular scaffold design is a crucial strategy in biomedical research that offers a world of possibilities. These scaffolds can be customized to meet the specific needs of varied biomedical challenges via rational design principles, including structural optimization and functionalization with targeting ligands or therapeutic payloads. This enables the creation of custom structures with specific functions for various applications. These molecular scaffolds mimic the structure and characteristics of the extracellular matrix, providing an environment that is conducive to cell adhesion, proliferation, and differentiation. The properties of molecular scaffolds, including their mechanical strength, rate of degradation, and bioactivity, can be customized to enable their use in diverse biomedical applications, such as regenerative medicine, drug delivery, and tissue engineering.

Prof. Dr. Madhumita Patel
Guest Editor

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Keywords

  • molecular scaffolds
  • smart materials
  • biodegradation
  • drug release
  • tissue engineering
  • surface’s modifications

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Published Papers (3 papers)

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Research

13 pages, 4069 KiB  
Article
Bioresorbable High-Strength HA/PLLA Composites for Internal Fracture Fixation
by Jie Liu, Mingtao Sun, Yipeng He, Weixia Yan, Muhuo Yu and Keqing Han
Molecules 2025, 30(9), 1889; https://doi.org/10.3390/molecules30091889 - 23 Apr 2025
Viewed by 109
Abstract
In modern surgery, the internal fixation plates fabricated from hydroxyapatite/poly(L-lactide) (HA/PLLA) composites encounter clinical limitations in fracture treatment due to their inadequate mechanical properties. In this work, pressure-induced flow (PIF) technique is employed to address this limitation. Under optimal processing conditions (140 °C [...] Read more.
In modern surgery, the internal fixation plates fabricated from hydroxyapatite/poly(L-lactide) (HA/PLLA) composites encounter clinical limitations in fracture treatment due to their inadequate mechanical properties. In this work, pressure-induced flow (PIF) technique is employed to address this limitation. Under optimal processing conditions (140 °C and 250 MPa), the HA/PLLA composites exhibit an impressive flexural strength of 199.2 MPa, which is comparable to that of human cortical bone, the strongest bone tissue in the body. The tensile strength and the notched Izod impact strength are close to 84.2 MPa and 16.7 kJ/m2, respectively. Meanwhile, the HA/PLLA composites develop multi-level stacked crystal layers during PIF processing, accompanied by increases in crystallinity (53.1%), crystal orientation (81.6%) and glass transition temperature (78.8 °C). After 2 months of in vitro degradation, the HA/PLLA composites processed by the PIF technique still maintain considerable flexural strength (135.3 MPa). The excellent mechanical properties of HA/PLLA composites processed by PIF technique expand their potential as an internal fixation plate. Full article
(This article belongs to the Special Issue Molecular Scaffolds Design and Biomedical Applications)
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22 pages, 4849 KiB  
Article
Novel Antibacterial 4-Piperazinylquinoline Hybrid Derivatives Against Staphylococcus aureus: Design, Synthesis, and In Vitro and In Silico Insights
by Gabriele La Monica, Annamaria Gallo, Alessia Bono, Federica Alamia, Antonino Lauria, Rosa Alduina and Annamaria Martorana
Molecules 2025, 30(1), 28; https://doi.org/10.3390/molecules30010028 - 25 Dec 2024
Cited by 1 | Viewed by 938
Abstract
Molecular hybridization, which consists of the combination of two or more pharmacophores into a single molecule, is an innovative approach in drug design to afford new chemical entities with enhanced biological activity. In the present study, this strategy was pursued to develop a [...] Read more.
Molecular hybridization, which consists of the combination of two or more pharmacophores into a single molecule, is an innovative approach in drug design to afford new chemical entities with enhanced biological activity. In the present study, this strategy was pursued to develop a new series of 6,7-dimethoxy-4-piperazinylquinoline-3-carbonitrile derivatives (5a–k) with potential antibiotic activity by combining the quinoline, the piperazinyl, and the benzoylamino moieties, three recurrent frameworks in antimicrobial research. Initial in silico evaluations were conducted on the designed compounds, highlighting favorable ADMET and drug-likeness properties, which were synthesized through a multistep strategy, isolated, and fully characterized. The whole set was tested in vitro against Staphylococcus aureus ATCC 25923 and Pseudomonas aeruginosa ATCC 10145 representative Gram-positive and Gram-negative strains, respectively. Notably, 5k exhibited potent and selective activity against S. aureus (MIC 10 μM), with a dose- and time-dependent response and capability to affect cell membrane integrity. On the other hand, no significant activity was observed against P. aeruginosa. Further in silico docking and molecular dynamics studies highlighted strong interactions of 5k with bacterial enzymes, such as tyrosyl-tRNA synthetase, pyruvate kinase, and DNA gyrase B, suggesting potential modes of action. These findings underscore the value of the hybridization approach in producing new antimicrobial agents, guiding future optimization for broader-spectrum activity. Full article
(This article belongs to the Special Issue Molecular Scaffolds Design and Biomedical Applications)
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24 pages, 13306 KiB  
Article
Exploration of Compounds with 2-Phenylbenzo[d]oxazole Scaffold as Potential Skin-Lightening Agents through Inhibition of Melanin Biosynthesis and Tyrosinase Activity
by Hee Jin Jung, Hyeon Seo Park, Hye Soo Park, Hye Jin Kim, Dahye Yoon, Yujin Park, Pusoon Chun, Hae Young Chung and Hyung Ryong Moon
Molecules 2024, 29(17), 4162; https://doi.org/10.3390/molecules29174162 - 2 Sep 2024
Cited by 2 | Viewed by 1459
Abstract
Inspired by the potent tyrosinase inhibitory activity of phenolic compounds with a 2-phenylbenzo[d]thiazole scaffold, we explored phenolic compounds 1–15 with 2-phenylbenzo[d]oxazole, which is isosterically related to 2-phenylbenzo[d]thiazole, as novel tyrosinase inhibitors. Among these, compounds 3 [...] Read more.
Inspired by the potent tyrosinase inhibitory activity of phenolic compounds with a 2-phenylbenzo[d]thiazole scaffold, we explored phenolic compounds 1–15 with 2-phenylbenzo[d]oxazole, which is isosterically related to 2-phenylbenzo[d]thiazole, as novel tyrosinase inhibitors. Among these, compounds 3, 8, and 13, featuring a resorcinol structure, exhibited significantly stronger mushroom tyrosinase inhibition than kojic acid, with compound 3 showing a nanomolar IC50 value of 0.51 μM. These results suggest that resorcinol plays an important role in tyrosinase inhibition. Kinetic studies using Lineweaver–Burk plots demonstrated the inhibition mechanisms of compounds 3, 8, and 13, while docking simulation results indicated that the resorcinol structure contributed to tyrosinase binding through hydrophobic and hydrogen bonding interactions. Additionally, these compounds effectively inhibited tyrosinase activity and melanin production in B16F10 cells and inhibited B16F10 tyrosinase activity in situ in a concentration-dependent manner. As these compounds showed no cytotoxicity to epidermal cells, melanocytes, or keratinocytes, they are appropriate for skin applications. Compounds 8 and 13 demonstrated substantially higher depigmentation effects on zebrafish larvae than kojic acid, even at 800- and 400-times lower concentrations than kojic acid, respectively. These findings suggest that 2-phenylbenzo[d]oxazole is a promising candidate for tyrosinase inhibition. Full article
(This article belongs to the Special Issue Molecular Scaffolds Design and Biomedical Applications)
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