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

A special issue of Pharmaceuticals (ISSN 1424-8247).

Deadline for manuscript submissions: 31 January 2025 | Viewed by 1087

Special Issue Editors

Dr. Gustavo Provensi

E-Mail Website
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.

We look forward to receiving your contributions.

You may choose our Joint Special Issue in Pharmaceutics.

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. Pharmaceuticals 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 (1 paper)

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Research

23 pages, 9129 KiB  
Article
Virtual Screening, Molecular Dynamics, and Mechanism Study of Homeodomain-Interacting Protein Kinase 2 Inhibitor in Renal Fibroblasts
by Xinlan Hu, Yan Wu, Hanyi Ouyang, Jiayan Wu, Mengmeng Yao, Zhuo Chen and Qianbin Li
Pharmaceuticals 2024, 17(11), 1420; https://doi.org/10.3390/ph17111420 - 23 Oct 2024
Viewed by 727
Abstract
Background/Objectives: Homeodomain-interacting protein kinase 2 (HIPK2) is critically involved in the progression of renal fibrosis. This study aims to identify and characterize a novel HIPK2 inhibitor, CHR-6494, and investigate its therapeutic potential. Methods: Using structure-based virtual screening and molecular dynamics simulations, we identified [...] Read more.
Background/Objectives: Homeodomain-interacting protein kinase 2 (HIPK2) is critically involved in the progression of renal fibrosis. This study aims to identify and characterize a novel HIPK2 inhibitor, CHR-6494, and investigate its therapeutic potential. Methods: Using structure-based virtual screening and molecular dynamics simulations, we identified CHR-6494 as a potent HIPK2 inhibitor with an IC50 of 0.97 μM. The effects of CHR-6494 on the phosphorylation of p53 in Normal Rattus norvegicus kidney cells (NRK-49F) induced by transforming growth factor-β (TGF-β) were assessed, along with its impact on TGF-β signaling and downstream profibrotic markers. Results: CHR-6494 significantly reduces p53 phosphorylation induced by TGF-β and enhances the interaction between HIPK2 and seven in absentia 2 (SIAH2), facilitating HIPK2 degradation via proteasomal pathways. Both CHR-6494 and Abemaciclib inhibit NRK-49F cell proliferation and migration induced by TGF-β, suppressing TGF-β/Smad3 signaling and decreasing profibrotic markers such as Fibronectin I (FN-I) Collagen I and α-smooth muscle actin (α-SMA). Additionally, these compounds inhibit nuclear factor kappa-B (NF-κB) signaling and reduce inflammatory cytokine expression. Conclusions: The study highlights the dual functionality of HIPK2 kinase inhibitors like CHR-6494 and Abemaciclib as promising therapeutic candidates for renal fibrosis and inflammation. The findings provide new insights into HIPK2 inhibition mechanisms and suggest pathways for the design of novel HIPK2 inhibitors in the future. Full article
(This article belongs to the Special Issue Small-Molecule Inhibitors for Novel Therapeutics)
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