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Biomolecules
Special Issues
Design and Synthesis of Bioactive Compounds for Therapeutic Applications
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Design and Synthesis of Bioactive Compounds for Therapeutic Applications

A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Natural and Bio-derived Molecules".

Deadline for manuscript submissions: 30 November 2025 | Viewed by 5795

Special Issue Editors

Prof. Dr. Gerald Guillaumet

E-Mail Website
Guest Editor
Institute of Organic and Analytical Chemistry, Universite d'Orleans, UMR CNRS 7311, BP 6759, CEDEX 2, 45067 Orleans, France
Interests: heterocyclic chemistry; C–H functionalization; medicinal chemistry; drug discovery for CNS; metabolic and cardiovascular diseases; anticancer chemotherapy; chemical biology; organic synthesis
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Saïd El Kazzouli

E-Mail Website
Guest Editor
Euromed Research Center, Euromed University of Fes, Fes 30000, Morocco
Interests: organic synthesis; medicinal chemistry; heterocyclic chemistry; green chemistry; homogenious catalysis; dendrimers chemistry; C–H functionalization
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Medicinal chemistry has emerged as a powerful research area in developing bioactive molecules for disease treatment and as a useful tool for various applications. Small molecules, as well as macromolecules, are key building blocks in both biological and industrial applications.

Drug design and discovery represents a cutting-edge interdisciplinary area that involves chemistry, physico-chemistry, chemical biology, molecular biology, materials science, bioinformatics, cheminformatics, and other disciplines. By integrating the principles of these research areas, researchers can explore the potential of medicinal chemistry to address complex challenges in disease treatment, imaging, diagnostics, and targeted therapy.

This Special Issue of Biomolecules focuses on the design and synthesis of bioactive compounds for therapeutic applications. Topics of interest for this Special Issue include, but are not limited to, the following:

  • The design and synthesis of bioactive molecules for disease treatment;
  • The design and synthesis of bioactive molecules and macromolecules for drug delivery;
  • The design and synthesis of fluorescent molecules for biological application;
  • The design and synthesis of biomolecules for imaging application;
  • The application of bioactive molecules in diagnostics;
  • Chemical biology;
  • The recent technologies in drug discovery.

Prof. Dr. Gerald Guillaumet
Prof. Dr. Saïd El Kazzouli
Guest Editors

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. Biomolecules is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). 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

  • drug design and discovery
  • synthesis of bioactive molecules
  • biological evaluations and applications
  • diagnostics
  • drug delivery

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (6 papers)

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Research

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22 pages, 5907 KiB  
Article
A Novel Ashwagandha (Withania somnifera) Formulation Mitigates Sleep Deprivation-Induced Cognitive Impairment and Oxidative Stress in a Rat Model
by Besir Er, Busra Ozmen, Emre Sahin, Cemal Orhan, Nurhan Sahin, Abhijeet A. Morde, Muralidhara Padigaru and Kazim Sahin
Biomolecules 2025, 15(5), 710; https://doi.org/10.3390/biom15050710 - 12 May 2025
Viewed by 369
Abstract
Ashwagandha (Withania somnifera) is a well-known adaptogenic herb traditionally used to enhance sleep quality and mitigate stress-induced cognitive decline. This study investigated the effects of different doses of ashwagandha root extract (AE) formulations on cognitive function, oxidative stress, and neuronal plasticity [...] Read more.
Ashwagandha (Withania somnifera) is a well-known adaptogenic herb traditionally used to enhance sleep quality and mitigate stress-induced cognitive decline. This study investigated the effects of different doses of ashwagandha root extract (AE) formulations on cognitive function, oxidative stress, and neuronal plasticity in a rat model of sleep deprivation (SD). Forty-nine rats were randomly assigned to seven groups: control, wide platform (WP), SD, SD + A1 (15 mg/kg AE 1.5%), SD + A2 (30 mg/kg AE 1.5%), SD + A3 (5.5 mg/kg AE 8.0%), and SD + A4 (11 mg/kg AE 8.0%). The extract was administered orally for four weeks. SD induced via a modified wide platform model significantly impaired spatial memory, increased oxidative stress, and suppressed GABA receptor activity. Treatment with all AE doses, except 15 mg/kg AE 1.5%, considerably reduced serum corticosterone (12% for SD + A2, 15% for SD + A3, and 32% for SD + A4), CRH (11% for SD + A2, 14% for SD + A3, and 17% for SD + A4), ACTH (22% for SD + A2, 26% for SD + A3, and 38% for SD + A4), and MDA levels (31% for SD + A2, 34% for SD + A3, and 46% for SD + A4) (p < 0.05). All doses improved antioxidant enzyme activity and memory performance, while AE 8.0% doses notably increased serotonin (19% for SD + A3 and 33% for SD + A4) and dopamine levels (40% for SD + A3 and 50% for SD + A4). Moreover, AE treatment enhanced markers of neuronal plasticity and partially improved GABAergic function. These findings suggest that AE formulations, particularly at higher concentrations, exert neuroprotective effects against SD-induced cognitive impairment by modulating oxidative stress, neurotransmitter balance, and neuroplasticity, indicating their potential application in managing stress-related neurological disorders. Full article
(This article belongs to the Special Issue Design and Synthesis of Bioactive Compounds for Therapeutic Applications)
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21 pages, 5403 KiB  
Article
Modulating the CXCR2 Signaling Axis Using Engineered Chemokine Fusion Proteins to Disrupt Myeloid Cell Infiltration in Pancreatic Cancer
by Benjamin N. Christopher, Lena Golick, Ashton Basar, Leticia Reyes, Reeder M. Robinson, Aaron O. Angerstein, Carsten Krieg, G. Aaron Hobbs, Denis C. Guttridge, John P. O’Bryan and Nathan G. Dolloff
Biomolecules 2025, 15(5), 645; https://doi.org/10.3390/biom15050645 - 30 Apr 2025
Viewed by 394
Abstract
Pancreatic ductal adenocarcinoma (PDAC) has one of the lowest 5-year survival rates of all cancers, and limited treatment options exist. Immunotherapy is effective in some cancer types, but the immunosuppressive tumor microenvironment (TME) of PDAC is a barrier to effective immunotherapy. CXCR2+ myeloid-derived [...] Read more.
Pancreatic ductal adenocarcinoma (PDAC) has one of the lowest 5-year survival rates of all cancers, and limited treatment options exist. Immunotherapy is effective in some cancer types, but the immunosuppressive tumor microenvironment (TME) of PDAC is a barrier to effective immunotherapy. CXCR2+ myeloid-derived suppressor cells (MDSCs) are abundant in PDAC tumors in humans and in mouse models. MDSCs suppress effector cell function, making them attractive targets for restoring anti-tumor immunity. In this study, we show that the most abundant soluble factors released from a genetically diverse set of human and mouse PDAC cells are CXCR2 ligands, including CXCL8, CXCL5, and CXCL1. Expression of CXCR2 ligands is at least partially dependent on mutant KRAS and NFκB signaling, which are two of the most commonly dysregulated pathways in PDAC. We show that MDSCs are the most prevalent immune cells in PDAC tumors. MDSCs expressed high levels of CXCR2, and we found that myeloid cells readily migrate toward conditioned media (CM) prepared from PDAC cultures. We designed CXCR2 ligand-Fc fusion proteins to modulate the CXCR2 chemotactic signaling axis. Unexpectedly, these fusion proteins were superior to native chemokines in binding and activation of CXCR2 on myeloid cells. These “superkines” were potent inhibitors of PDAC CM-induced myeloid cell migration and were superior to CXCR2 small-molecule inhibitors and neutralizing antibodies. Our findings suggest that CXCR2 superkines may disrupt myeloid cell recruitment to PDAC tumors, ultimately improving immunotherapy outcomes in patients with PDAC. Full article
(This article belongs to the Special Issue Design and Synthesis of Bioactive Compounds for Therapeutic Applications)
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22 pages, 2897 KiB  
Article
Pharmacological Modulation of the Unfolded Protein Response as a Therapeutic Approach in Cutaneous T-Cell Lymphoma
by Nadia St. Thomas, Benjamin N. Christopher, Leticia Reyes, Reeder M. Robinson, Lena Golick, Xiaoyi Zhu, Eli Chapman and Nathan G. Dolloff
Biomolecules 2025, 15(1), 76; https://doi.org/10.3390/biom15010076 - 7 Jan 2025
Viewed by 1159
Abstract
Cutaneous T-cell lymphoma (CTCL) is a rare T-cell malignancy characterized by inflamed and painful rash-like skin lesions that may affect large portions of the body’s surface. Patients experience recurrent infections due to a compromised skin barrier and generalized immunodeficiency resulting from a dominant [...] Read more.
Cutaneous T-cell lymphoma (CTCL) is a rare T-cell malignancy characterized by inflamed and painful rash-like skin lesions that may affect large portions of the body’s surface. Patients experience recurrent infections due to a compromised skin barrier and generalized immunodeficiency resulting from a dominant Th2 immune phenotype of CTCL cells. Given the role of the unfolded protein response (UPR) in normal and malignant T-cell development, we investigated the impact of UPR-inducing drugs on the viability, transcriptional networks, and Th2 phenotype of CTCL. We found that CTCL cells were >5-fold more sensitive to the proteasome inhibitor bortezomib (Btz) and exhibited a distinct signaling and transcriptional response compared to normal CD4+ cells. The CTCL response was dominated by the induction of the HSP70 family member HSPA6 (HSP70B’) and, to a lesser extent, HSPA5 (BiP/GRP78). To understand the significance of these two factors, we used a novel isoform selective small-molecule inhibitor of HSPA5/6 (JG-023). JG-023 induced pro-apoptotic UPR signaling and enhanced the cytotoxic effects of proteasome inhibitors and other UPR-inducing drugs in CTCL but not normal T cells. Interestingly, JG-023 also selectively suppressed the production of Th2 cytokines in CTCL and normal CD4+ T cells. Conditioned media (CM) from CTCL were immunosuppressive to normal T cells through an IL-10-dependent mechanism. This immunosuppression could be reversed by JG-023, other HSP70 inhibitors, Btz, and combinations of these UPR-targeted drugs. Our study points to the importance of the UPR in the pathology of CTCL and demonstrates the potential of proteasome and targeted HSPA5/6 inhibitors for therapy. Full article
(This article belongs to the Special Issue Design and Synthesis of Bioactive Compounds for Therapeutic Applications)
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Review

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24 pages, 761 KiB  
Review
Unlocking the Potential of Bioactive Compounds in Pancreatic Cancer Therapy: A Promising Frontier
by Silvia Brugiapaglia, Ferdinando Spagnolo and Claudia Curcio
Biomolecules 2025, 15(5), 725; https://doi.org/10.3390/biom15050725 - 15 May 2025
Viewed by 407
Abstract
Pancreatic ductal adenocarcinoma (PDA) is a highly challenging malignancy to treat, with a high mortality rate and limited therapeutic options. Despite advances in cancer research, the prognosis for patients diagnosed with PDA is often poor due to late-stage detection and resistance to conventional [...] Read more.
Pancreatic ductal adenocarcinoma (PDA) is a highly challenging malignancy to treat, with a high mortality rate and limited therapeutic options. Despite advances in cancer research, the prognosis for patients diagnosed with PDA is often poor due to late-stage detection and resistance to conventional therapies. Consequently, there is growing interest in the potential of bioactive compounds as alternative or adjuvant treatments, given their ability to target multiple aspects of cancer biology, offering a more holistic approach to treatment. In the context of PDA, certain bioactive compounds, such as polyphenols (found in fruits, vegetables, and tea), flavonoids, carotenoids and compounds in cruciferous vegetables, have shown potential in inhibiting cancer cell growth, reducing inflammation, and promoting cancer cell apoptosis. This review aims to elucidate the mechanisms, by which these bioactive compounds exert their effects, modulating the oxidative stress, influencing inflammatory pathways and regulating cell survival and death. It also highlights current clinical trials that are paving the way toward incorporating these natural agents into mainstream treatment strategies, with the goal of boosting the efficacy of conventional therapies for PDA. Full article
(This article belongs to the Special Issue Design and Synthesis of Bioactive Compounds for Therapeutic Applications)
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45 pages, 18783 KiB  
Review
Recent Advances in Design, Synthesis, and Biological Activity Studies of 1,3-Selenazoles
by Nataliya A. Makhaeva, Svetlana V. Amosova, Andrey S. Filippov, Vladimir A. Potapov and Maxim V. Musalov
Biomolecules 2024, 14(12), 1546; https://doi.org/10.3390/biom14121546 - 2 Dec 2024
Viewed by 1162
Abstract
The review examines recent advances in the design and synthesis of 1,3-selenazole derivatives since 2000. Various synthetic approaches to 1,3-selenazoles and reaction conditions are discussed. The beneficial properties of 1,3-selenazoles, especially their biological activity, are emphasized. Compounds with antitumor, antiviral (HIV-1 and HIV-2), [...] Read more.
The review examines recent advances in the design and synthesis of 1,3-selenazole derivatives since 2000. Various synthetic approaches to 1,3-selenazoles and reaction conditions are discussed. The beneficial properties of 1,3-selenazoles, especially their biological activity, are emphasized. Compounds with antitumor, antiviral (HIV-1 and HIV-2), antibacterial, antifungal, antiproliferative, anticonvulsant, and antioxidant activity are highlighted. Full article
(This article belongs to the Special Issue Design and Synthesis of Bioactive Compounds for Therapeutic Applications)
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22 pages, 6824 KiB  
Review
Advances in the Synthesis and Biological Applications of Enoxacin-Based Compounds
by Garba Suleiman, Nabil El Brahmi, Gérald Guillaumet and Saïd El Kazzouli
Biomolecules 2024, 14(11), 1419; https://doi.org/10.3390/biom14111419 - 7 Nov 2024
Viewed by 1578
Abstract
A comprehensive review of advances in the synthesis and biological applications of enoxacin (1, referred to as ENX)-based compounds is presented. ENX, a second-generation fluoroquinolone (FQ), is a prominent 1,8-naphthyridine containing compounds studied in medicinal chemistry. Quinolones, a class of synthetic antibiotics, are [...] Read more.
A comprehensive review of advances in the synthesis and biological applications of enoxacin (1, referred to as ENX)-based compounds is presented. ENX, a second-generation fluoroquinolone (FQ), is a prominent 1,8-naphthyridine containing compounds studied in medicinal chemistry. Quinolones, a class of synthetic antibiotics, are crucial building blocks for designing multi-biological libraries due to their inhibitory properties against DNA replication. Chemical modifications at positions 3 and 7 of the quinolone structure can transform antibacterial FQs into anticancer analogs. ENX and its derivatives have been examined for various therapeutic applications, including anticancer, antiviral, and potential treatment against COVID-19. Several synthetic methodologies have been devised for the efficient and versatile synthesis of ENX and its derivatives. This review emphasizes all-inclusive developments in the synthesis of ENX derivatives, focusing on modifications at C3 (carboxylic acid, Part A), C7 (piperazinyl, Part B), and other modifications (Parts A and B). The reactions considered were chosen based on their reproducibility, ease of execution, accessibility, and the availability of the methodology reported in the literature. This review provides valuable insights into the medicinal properties of these compounds, highlighting their potential as therapeutic agents in various fields. Full article
(This article belongs to the Special Issue Design and Synthesis of Bioactive Compounds for Therapeutic Applications)
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