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Pharmaceutics
Special Issues
Small-Molecule Inhibitors for Novel Therapeutics
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Small-Molecule Inhibitors for Novel Therapeutics

A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Drug Targeting and Design".

Deadline for manuscript submissions: 31 May 2026 | Viewed by 3133

Special Issue Editors

Dr. Gustavo Provensi

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Guest Editor
Department of Neurosciences, Psychology, Drug Research and Child Health (NEUROFARBA)—Pharmacology and Toxicology Session, University of Florence (UNIFI), 50139 Florence, Italy
Interests: neuropharmacology; neuroscience; drug discovery; brain histamine; brain carbonic anhydrases; oxytocin
Special Issues, Collections and Topics in MDPI journals
Dr. Simone Giovannuzzi

E-Mail Website
Guest Editor
NEUROFARBA Department, Pharmaceutical and Nutraceutical Section, University of Florence, Via U. Schiff 6, Sesto Fiorentino, 50019 Florence, Italy
Interests: medicinal chemistry; protein inhibition/activation; organic synthesis; enzymology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Small-molecule inhibitors represent a promising frontier in the development of novel therapeutics. These compounds are designed to specifically interact with and inhibit the function of target proteins that play critical roles in disease processes. By binding to these proteins, small-molecule inhibitors can disrupt pathological signaling pathways, offering a strategic approach to treating conditions such as cancer, autoimmune disorders, and infectious diseases. Recent advances in molecular biology and high-throughput screening have enabled the identification of previously undruggable targets, expanding the potential applications of these inhibitors. This Special Issue aims to describe recent developments in the research on small molecules, with a focus on enhancing their specificity, potency, and safety profiles toward novel therapeutic targets; small molecules drug delivery. Original research articles and reviews are welcome.

You may choose our Joint Special Issue in Pharmaceuticals.

Dr. Gustavo Provensi
Dr. Simone Giovannuzzi
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. Pharmaceutics 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 2900 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

  • small molecules
  • enzyme inhibition/activation
  • protein modulation
  • novel therapeutics
  • high-throughput screening
  • target proteins
  • drug delivery

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Published Papers (2 papers)

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Research

28 pages, 8307 KB  
Article
Design, Synthesis and Biological Evaluation of Pyrazolopyrimidine Derivatives as Aryl Hydrocarbon Receptor Antagonists for Colorectal Cancer Immunotherapy
by Byeong Wook Choi, Jae-Eon Lee, Da Bin Jeon, Pyeongkeun Kim, Gwi Bin Lee, Saravanan Parameswaran, Ji Yun Jang, Gopalakrishnan Chandrasekaran, So Yeon Jeong, Geumi Park, Kyoung-jin Min, Heegyum Moon, Jihyeon Yoon, Yerim Heo, Donggun Kim, Se Hwan Ahn, You Jeong Choi, Seong Soon Kim, Jung Yoon Yang, Myung Ae Bae, Yong Hyun Jeon, Seok-Yong Choi and Jin Hee Ahnadd Show full author list remove Hide full author list
Pharmaceutics 2025, 17(10), 1359; https://doi.org/10.3390/pharmaceutics17101359 - 21 Oct 2025
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Abstract
Background: Aryl hydrocarbon receptor (AhR) is a transcription factor that is involved in the regulation of immunity. AhR inhibits T cell activation in tumors, which induces immune suppression in the blood and solid tumors. We identified effective small-molecule AhR antagonists for cancer immunotherapy. [...] Read more.
Background: Aryl hydrocarbon receptor (AhR) is a transcription factor that is involved in the regulation of immunity. AhR inhibits T cell activation in tumors, which induces immune suppression in the blood and solid tumors. We identified effective small-molecule AhR antagonists for cancer immunotherapy. Methods: A new series of pyrazolopyrimidine derivatives was synthesized and evaluated for AhR antagonistic activity. Results: Compound 7k exhibited significant antagonistic activity against AhR in a transgenic zebrafish model. In addition, 7k exhibited good AhR antagonist activity, with a half-maximal inhibitory concentration (IC50) of 13.72 nM. Compound 7k showed a good pharmacokinetic profile with an oral bioavailability of 71.0% and a reasonable half-life of 3.77 h. Compound 7k selectively exerted anti-proliferative effects on colorectal cancer cells without affecting normal cells, concurrently suppressing the expression of AhR-related genes and the PD-1/PD-L1 signaling pathway. Compound 7k exhibited potent antitumor activity in syngeneic colorectal cancer models. Importantly, the combination of anti-PD1 and compound 7k enhanced antitumor immunity by augmenting cytotoxic T lymphocyte (CTL)-mediated activity. Conclusions: Collectively, a new pyrazolopyrimidine derivative, 7k, shows promise as a potential therapeutic agent for treating colorectal cancer. Full article
(This article belongs to the Special Issue Small-Molecule Inhibitors for Novel Therapeutics)
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32 pages, 7722 KB  
Article
Rational Design and Synthesis of a Novel Series of Thiosemicarbazone-Containing Quinazoline Derivatives as Potential VEGFR2 Inhibitors
by Alexandru Șandor, Ovidiu Crișan, Gabriel Marc, Ionel Fizeșan, Ioana Ionuț, Cristina Moldovan, Anca Stana, Ilioara Oniga, Adrian Pîrnău, Laurian Vlase, Andreea-Elena Petru, Ionuț-Valentin Creștin, Alex-Robert Jîjie, Brîndușa Tiperciuc and Ovidiu Oniga
Pharmaceutics 2025, 17(2), 260; https://doi.org/10.3390/pharmaceutics17020260 - 15 Feb 2025
Cited by 1 | Viewed by 1894
Abstract
Background/Objectives: Angiogenesis plays a crucial role in tumor development and is a driving force for the aggressiveness of several types of cancer. Our team developed a novel series of thiosemicarbazone-containing quinazoline derivatives, TSC1-TSC10, as potential VEGFR2 inhibitors with proven anti-angiogenic and antiproliferative [...] Read more.
Background/Objectives: Angiogenesis plays a crucial role in tumor development and is a driving force for the aggressiveness of several types of cancer. Our team developed a novel series of thiosemicarbazone-containing quinazoline derivatives, TSC1-TSC10, as potential VEGFR2 inhibitors with proven anti-angiogenic and antiproliferative potential. Methods: The TSC1-TSC10 series was synthesized and characterized by spectral data. Extensive methodology was applied both in vitro (Alamar Blue assay, Scratch assay, CAM assay, and VEGFR2 kinase assay) and in silico (docking studies, MDs, and MM-PBSA) for the confirmation of the biological potential. Results: TSC10 emerged as the most promising compound, with a favorable cytotoxic potential across the cell panel (Ea.Hy296, HaCaT, and A375) in agreement with the in vitro VEGFR2 kinase assay (IC50 = 119 nM). A comparable motility reduction in the vascular endothelial cells to that of the reference drug sorafenib was provided by TSC10, with a similar anti-angiogenic potential in the more complex in ovo model of the CAM assay. The in silico experiments confirmed the successful accommodation of the active site of the kinase domain similar to sorafenib for the entire TSC1-TSC10 series, providing valuable key insight into the complex stability driving force for the evaluated compounds. Conclusions: The in vitro evaluations of the biological potential correlated with the in silico predictions by computer-aided complex simulations provided a solid confirmation of the initial hypothesis for the TSC1-TSC10 series. Full article
(This article belongs to the Special Issue Small-Molecule Inhibitors for Novel Therapeutics)
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