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Design, Synthesis and Applications of the Task-Specific Molecules

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: 20 August 2025 | Viewed by 1702

Special Issue Editors

State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China
Interests: design, synthesis and applications of ionic liquids; green chemistry; green catalysis; CO2 activation and conversion; synthesis of fine chemicals; organometallics and catalytic materials; metal–organic frameworks
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Guest Editor
State Key Laboratory of Modern Optical Instrumentation, Institute for Advanced Photonics, College of Optical Science and Engineering, Zhejiang University, Hangzhou 310027, China
Interests: optoelectronic devices; photovoltaic; photoelectric detection; X-ray detection and light emitting devices; spectral technologies and optoelectronic semiconductor materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Molecules, as the fundamental building blocks of substances, intrinsically influence the chemical, physical, and optical properties of materials. These properties are often the ultimate determinants of the behavior of materials in scientific inquiries. For this reason, the design and synthesis of specific molecular structures to meet the demands of various fields have become increasingly pivotal. This Special Issue of "Design, Synthesis and Applications of the Task-Specific Molecules" seeks to compile cutting-edge research on molecules tailored for specific tasks. The goal is to elucidate the connection between the structures of molecules and the macroscopic properties of the materials or devices they constitute. The scope of this Special Issue encompasses, but is not limited to, properties such as physical and chemical absorption, reactivity, catalytic activity, optical and photovoltaic performance, and photoelectric detection. We aim to collect high-quality research on the many open questions of relevant interest. The collection is open to experimental and theoretical research, including molecular dynamics simulations studies. We intend to present comprehensive analyses of the studied subjects and to encourage the expression of individual points of view. We welcome all the experts in the related fields to contribute original research articles as well as reviews.

Editorial Board Members of this Section of IJMS are highly encouraged to contribute by submitting their reports on relevant advances in their field. We look forward to receiving your submissions of high-quality papers covering the main findings of the latest research in the related fields.

Dr. Ye Yuan
Prof. Dr. Yang Yang
Guest Editors

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Keywords

  • task-specific molecules
  • molecular design and synthesis
  • physical/chemical absorption
  • catalysis (including electrocatalysis, photocatalysis, etc.)
  • mechanism on the molecular level
  • molecular dynamic simulations
  • optical materials
  • optoelectronic devices
  • photoelectric detection
  • semiconductors

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Published Papers (2 papers)

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Research

14 pages, 6155 KiB  
Article
Oxometallate-Based Ionic Liquid Catalyzed CO2-Promoted Hydration of Propargylic Alcohols for α-Hydroxy Ketones Synthesis
by Yuankun Wang, Chongli Wang, Weidong Lin, Qin Wang, Baisong Li, Cheng Chen, Ye Yuan and Francis Verpoort
Int. J. Mol. Sci. 2025, 26(1), 62; https://doi.org/10.3390/ijms26010062 - 25 Dec 2024
Viewed by 588
Abstract
α-Hydroxy ketones are a crucial class of organic compounds prevalent in natural products and pharmaceutical molecules. The CO2-promoted hydration of propargylic alcohols is an efficient method for the synthesis of α-hydroxy ketones. Herein, an ionic liquid (IL) was designed to catalyze [...] Read more.
α-Hydroxy ketones are a crucial class of organic compounds prevalent in natural products and pharmaceutical molecules. The CO2-promoted hydration of propargylic alcohols is an efficient method for the synthesis of α-hydroxy ketones. Herein, an ionic liquid (IL) was designed to catalyze this reaction individually under atmospheric CO2 pressure, volatile organic solvents, and additives. This IL, constructed from the molybdate anion, can be recycled from industrial (NH4)2MoO4 production wastewater, demonstrating its high tolerance to catalytic environments and significant potential for practical applications. To our knowledge, this is the first instance of an oxometallate-based IL catalyst being utilized for the CO2-promoted hydration of propargylic alcohols. Further mechanistic studies revealed the bifunctionality of this IL in activating both CO2 and substrates. Full article
(This article belongs to the Special Issue Design, Synthesis and Applications of the Task-Specific Molecules)
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23 pages, 3866 KiB  
Article
Antitumor Activity and Multi-Target Mechanism of Phenolic Schiff Bases Bearing Methanesulfonamide Fragments: Cell Cycle Analysis and a Molecular Modeling Study
by Alaa A.-M. Abdel-Aziz, Adel S. El-Azab, Simone Brogi, Rezk R. Ayyad, Ibrahim A. Al-Suwaidan and Mohamed Hefnawy
Int. J. Mol. Sci. 2024, 25(24), 13621; https://doi.org/10.3390/ijms252413621 - 19 Dec 2024
Viewed by 725
Abstract
Five phenolic Schiff bases (711) incorporating a fragment of methanesulfonamide were synthesized and evaluated for their efficacy as antitumor agents. Compounds 7 and 8 demonstrated the most potent antitumor action, with a positive cytotoxic effect (PCE) of 54/59 and [...] Read more.
Five phenolic Schiff bases (711) incorporating a fragment of methanesulfonamide were synthesized and evaluated for their efficacy as antitumor agents. Compounds 7 and 8 demonstrated the most potent antitumor action, with a positive cytotoxic effect (PCE) of 54/59 and 59/59 and a mean growth percentage (MG%) of 67.3% and 19.5%, respectively, compared with imatinib (PCE = 20/59 and MG% = 92.6%). The PCE values for derivatives 911 were 3/59, 4/59, and 4/59, respectively, indicating poor antitumor effect. Compound 8 exhibited the most significant efficacy, suppressing cell proliferation by an average of 50% at a dosage of 0.501 µM, in comparison with the reference drugs sorafenib (2.33 µM), gefitinib (2.10 µM), erlotinib (7.68 µM), and celecoxib (17.5 µM). Compounds 7 and 8 had substantial inhibitory effects on the human epidermal growth factor receptor 2 (HER2), with IC50 values of 0.183 μM and 0.464 μM, respectively. Furthermore, they exhibited significant inhibition of the epidermal growth factor receptor (EGFR), with IC50 values of 0.752 μM and 0.166 μM, respectively. Compound 8 exhibited the highest COX-2 inhibition (IC50 = 12.76 μM). We performed molecular docking dynamic experiments to examine the precise interaction and structural prerequisites for the anticancer activity of derivatives 7 and 8 by targeting EGFR and HER2. Full article
(This article belongs to the Special Issue Design, Synthesis and Applications of the Task-Specific Molecules)
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