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Advanced Synthetic Methodologies in Drug Development
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Advanced Synthetic Methodologies in Drug Development

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 20 September 2025 | Viewed by 4308

Special Issue Editor

Dr. Davide Moi

E-Mail Website
Guest Editor
Department of Life and Environmental Sciences, University of Cagliari, University Campus, 09042 Monserrato, Italy
Interests: organic chemistry; medicinal chemistry; drug design; organocatalysis; photocatalysis; drug discovery
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Drugs are defined as chemical entities endowed with biological properties used for medicinal purposes. They interact with complex chemical systems in an extremely specific way in order to avoid side effects. The presence of specific groups in obtaining potent and selective molecules requires the development of advanced synthetic methodologies such as such as organo-catalyzed, photo-catalyzed, stereo-controlled and solvent-free reactions.

I present this Special Issue as a collection of novel trends in medicinal chemistry, organic synthesis and the characterization of small molecules, using novel methodologies chemical technologies, such as flow chemistry, electrochemistry and bio-catalysis. Particular attention will be paid to the development and application of green synthetic techniques. Moreover, in silico studies, rational design, structural optimization of hits and leads and their application with tentative or established targets are welcome. In conclusion, this Special Issue focuses on all aspects of synthetic methodologies ranging from the design and synthesis of these active compounds to their pharmacological evaluation, computational modeling and structural biology studies that pursue to understand the interactions between the molecule and the biological target. Papers that focus on innovative aspects or novel biological mechanisms of action or novel target validation are also welcome.

Full papers, communications and reviews are welcome in this Special Issue.

Dr. Davide Moi
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • organic chemistry
  • medicinal chemistry
  • catalysis
  • photo-catalysis
  • green chemistry
  • drug design
  • drug analysis
  • flow chemistry

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Published Papers (3 papers)

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Research

25 pages, 9561 KiB  
Article
Virtual Screening and Molecular Dynamics of Cytokine–Drug Complexes for Atherosclerosis Therapy
by María Angélica Rodríguez-Fernández, Fabiola Estefanía Tristán-Flores, Diana Casique-Aguirre, María de la Luz Xochilt Negrete-Rodríguez, Juan Antonio Cervantes-Montelongo, Eloy Conde-Barajas, Gerardo Acosta-García and Guillermo Antonio Silva-Martínez
Int. J. Mol. Sci. 2025, 26(7), 2931; https://doi.org/10.3390/ijms26072931 - 24 Mar 2025
Viewed by 413
Abstract
Cardiovascular disease remains the leading global cause of mortality, largely driven by atherosclerosis, a chronic inflammatory condition characterized by lipid accumulation and immune-cell infiltration in arterial walls. Macrophages play a central role by forming foam cells and secreting pro-atherogenic cytokines, such as TNF-α, [...] Read more.
Cardiovascular disease remains the leading global cause of mortality, largely driven by atherosclerosis, a chronic inflammatory condition characterized by lipid accumulation and immune-cell infiltration in arterial walls. Macrophages play a central role by forming foam cells and secreting pro-atherogenic cytokines, such as TNF-α, IFN-γ, and IL-1β, which destabilize atherosclerotic plaques, expanding the lipid core and increasing the risk of thrombosis and ischemia. Despite the significant health burden of subclinical atherosclerosis, few targeted therapies exist. Current treatments, including monoclonal antibodies, are limited by high costs and immunosuppressive side effects, underscoring the urgent need for alternative therapeutic strategies. In this study, we employed in silico drug repositioning to identify multitarget inhibitors against TNF-α, IFN-γ, and IL-1β, leveraging a virtual screening of 2750 FDA-approved drugs followed by molecular dynamics simulations to assess the stability of selected cytokine–ligand complexes. This computational approach provides structural insights into potential inhibitors. Additionally, we highlight nutraceutical options, such as fatty acids (oleic, linoleic and eicosapentaenoic acid), which exhibited strong and stable interactions with key cytokine targets. Our study suggests that these bioactive compounds could serve as effective new therapeutic approaches for atherosclerosis. Full article
(This article belongs to the Special Issue Advanced Synthetic Methodologies in Drug Development)
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23 pages, 10783 KiB  
Article
Pharmacomodulation of the Redox-Active Lead Plasmodione: Synthesis of Substituted 2-Benzylnaphthoquinone Derivatives, Antiplasmodial Activities, and Physicochemical Properties
by Armin Presser, Gregor Blaser, Eva-Maria Pferschy-Wenzig, Marcel Kaiser, Pascal Mäser and Wolfgang Schuehly
Int. J. Mol. Sci. 2025, 26(5), 2114; https://doi.org/10.3390/ijms26052114 - 27 Feb 2025
Viewed by 465
Abstract
Malaria remains a major global health problem that has been exacerbated by the impact of the COVID-19 pandemic on health systems. To combat this, the World Health Organization (WHO) has set a target of driving forward research into innovative treatment methods such as [...] Read more.
Malaria remains a major global health problem that has been exacerbated by the impact of the COVID-19 pandemic on health systems. To combat this, the World Health Organization (WHO) has set a target of driving forward research into innovative treatment methods such as new drugs and vaccines. Quinones, particularly 1,4-naphthoquinones, have been identified as promising candidates for the development of antiprotozoal drugs. Herein, we report several methods for the preparation of 2-benzyl-1,4-naphthoquinones. In particular, the silver-catalyzed Kochi–Anderson radical decarboxylation is well suited for the preparation of these compounds. The antiprotozoal activity of all synthesized compounds was evaluated against Plasmodium falciparum NF54 and Trypanosoma brucei rhodesiense STIB900. Cytotoxicity towards L6 cells was also determined, and the respective selectivity indices (SI) were calculated. The synthesized compounds exhibited good antiplasmodial activity against the P. falciparum (NF54) strain, particularly (2-fluoro-5-trifluoromethylbenzyl)-menadione 2e, which showed strong efficacy and high selectivity (IC50 = 0.006 µM, SI = 7495). In addition, these compounds also displayed favorable physicochemical properties, suggesting that the benzylnaphthoquinone scaffold may be a viable option for new antiplasmodial drugs. Full article
(This article belongs to the Special Issue Advanced Synthetic Methodologies in Drug Development)
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26 pages, 8184 KiB  
Article
Gastrointestinal Cancer Therapeutics via Triggering Unfolded Protein Response and Endoplasmic Reticulum Stress by 2-Arylbenzofuran
by Kui Zhang, Xin Hu, Jingjing Su, Dong Li, Abhimanyu Thakur, Vikramsingh Gujar and Hongjuan Cui
Int. J. Mol. Sci. 2024, 25(2), 999; https://doi.org/10.3390/ijms25020999 - 13 Jan 2024
Cited by 5 | Viewed by 2664
Abstract
Gastrointestinal cancers are a major global health challenge, with high mortality rates. This study investigated the anti-cancer activities of 30 monomers extracted from Morus alba L. (mulberry) against gastrointestinal cancers. Toxicological assessments revealed that most of the compounds, particularly immunotoxicity, exhibit some level [...] Read more.
Gastrointestinal cancers are a major global health challenge, with high mortality rates. This study investigated the anti-cancer activities of 30 monomers extracted from Morus alba L. (mulberry) against gastrointestinal cancers. Toxicological assessments revealed that most of the compounds, particularly immunotoxicity, exhibit some level of toxicity, but it is generally not life-threatening under normal conditions. Among these components, Sanggenol L, Sanggenon C, Kuwanon H, 3′-Geranyl-3-prenyl-5,7,2′,4′-tetrahydroxyflavone, Morusinol, Mulberrin, Moracin P, Kuwanon E, and Kuwanon A demonstrate significant anti-cancer properties against various gastrointestinal cancers, including colon, pancreatic, and gastric cancers. The anti-cancer mechanism of these chemical components was explored in gastric cancer cells, revealing that they inhibit cell cycle and DNA replication-related gene expression, leading to the effective suppression of tumor cell growth. Additionally, they induced unfolded protein response (UPR) and endoplasmic reticulum (ER) stress, potentially resulting in DNA damage, autophagy, and cell death. Moracin P, an active monomer characterized as a 2-arylbenzofuran, was found to induce ER stress and promote apoptosis in gastric cancer cells, confirming its potential to inhibit tumor cell growth in vitro and in vivo. These findings highlight the therapeutic potential of Morus alba L. monomers in gastrointestinal cancers, especially focusing on Moracin P as a potent inducer of ER stress and apoptosis. Full article
(This article belongs to the Special Issue Advanced Synthetic Methodologies in Drug Development)
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