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Applied Sciences
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Drug Discovery and Delivery in Medicinal Chemistry
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Drug Discovery and Delivery in Medicinal Chemistry

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Applied Biosciences and Bioengineering".

Deadline for manuscript submissions: 30 October 2025 | Viewed by 5362

Special Issue Editors

Dr. Stoyanka Atanasova

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Guest Editor
Department of Organic Chemistry, Faculty of Chemistry, University of Plovdiv “Paisii Hilendarski”, 24, Tzar Asen Str., 4000 Plovdiv, Bulgaria
Interests: synthesis; drug discovery; medicinal chemistry; heterocyclic compounds; organic synthesis; hybrid molecules; nanoparticles; drug delivery systems; drug design
Special Issues, Collections and Topics in MDPI journals
Dr. Vera Gledacheva

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Guest Editor Assistant
Department of Medical Physics and Biophysics, Faculty of Pharmacy, Medical University of Plovdiv, 4002 Plovdiv, Bulgaria
Interests: biological activities; isoquinoline alkaloids; immunohistochemical analysis; nitric oxide (NO); smooth muscle contractile activity; synthesis of organic compounds
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are pleased to announce the Special Issue dedicated to drug discovery and delivery and their applications in Medicinal Chemistry. Developing drug molecules and delivery methods is a key aspect of modern medicine, requiring an interdisciplinary approach that includes chemistry, biology, pharmacology, and nanotechnology. Significant challenges remain in the area of the discovery of new drugs and their optimal delivery to biological targets. This Special Issue aims to gather original research and review articles focused on innovations in drug discovery and the development of effective drug delivery systems. Particular attention will be given to novel approaches in drug design, including the use of artificial intelligence and machine learning, as well as advances in targeted delivery carriers, such as liposomes, nanoparticles, and polymeric materials. We welcome contributions that explore these aspects from both fundamental and applied perspectives, as well as studies aimed at improving the bioavailability, stability, and therapeutic efficacy of contemporary pharmaceuticals. It calls for interdisciplinary research that addresses regulatory, ethical, and precision medicine challenges, aiming to advance therapeutic development.

Dr. Stoyanka Atanasova
Guest Editor

Dr. Vera Gledacheva
Guest Editor Assistant

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. Applied Sciences is an international peer-reviewed open access semimonthly 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 2400 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

  • synthesis
  • drug design
  • drug candidates
  • drug-delivery
  • nanoparticles
  • in silico
  • biological activity
  • novel nonclinical approaches

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Published Papers (3 papers)

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Research

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31 pages, 19845 KiB  
Article
In Silico Approaches for the Discovery of Novel Pyrazoline Benzenesulfonamide Derivatives as Anti-Breast Cancer Agents Against Estrogen Receptor Alpha (ERα)
by Dadang Muhammad Hasyim, Ida Musfiroh, Rudi Hendra, Taufik Muhammad Fakih, Nur Kusaira Khairul Ikram and Muchtaridi Muchtaridi
Appl. Sci. 2025, 15(15), 8444; https://doi.org/10.3390/app15158444 - 30 Jul 2025
Viewed by 583
Abstract
Estrogen receptor alpha (ERα) plays a vital role in the development and progression of breast cancer by regulating the expression of genes associated with cell proliferation in breast tissue. ERα inhibition is a key strategy in the prevention and treatment of breast cancer. [...] Read more.
Estrogen receptor alpha (ERα) plays a vital role in the development and progression of breast cancer by regulating the expression of genes associated with cell proliferation in breast tissue. ERα inhibition is a key strategy in the prevention and treatment of breast cancer. Previous research modified chalcone compounds into pyrazoline benzenesulfonamide derivatives (Modifina) which show activity as an ERα inhibitor. This study aimed to design novel pyrazoline benzenesulfonamide derivatives (PBDs) as ERα antagonists using in silico approaches. Structure-based and ligand-based drug design approaches were used to create drug target molecules. A total of forty-five target molecules were initially designed and screened for drug likeness (Lipinski’s rule of five), cytotoxicity, pharmacokinetics and toxicity using a web-based prediction tools. Promising candidates were subjected to molecular docking using AutoDock 4.2.6 to evaluate their binding interaction with ERα, followed by molecular dynamics simulations using AMBER20 to assess complex stability. A pharmacophore model was also generated using LigandScout 4.4.3 Advanced. The molecular docking results identified PBD-17 and PBD-20 as the most promising compounds, with binding free energies (ΔG) of −11.21 kcal/mol and −11.15 kcal/mol, respectively. Both formed hydrogen bonds with key ERα residues ARG394, GLU353, and LEU387. MM-PBSA further supported these findings, with binding energies of −58.23 kJ/mol for PDB-17 and −139.46 kJ/mol for PDB-20, compared to −145.31 kJ/mol, for the reference compound, 4-OHT. Although slightly less favorable than 4-OHT, PBD-20 demonstrated a more stable interaction with ERα than PBD-17. Furthermore, pharmacophore screening showed that both PBD-17 and PBD-20 aligned well with the generated model, each achieving a match score of 45.20. These findings suggest that PBD-17 and PBD-20 are promising lead compounds for the development of a potent ERα inhibitor in breast cancer therapy. Full article
(This article belongs to the Special Issue Drug Discovery and Delivery in Medicinal Chemistry)
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19 pages, 7431 KiB  
Article
Discovery of N-Aryl-Benzimidazolone Analogs as Novel Potential HSP90 Inhibitors: A Computational Approach
by Radhia Mazri, Lotfi Bourougaa, Afaf Zekri, Mebarka Ouassaf and Bader Y. Alhatlani
Appl. Sci. 2024, 14(23), 10817; https://doi.org/10.3390/app142310817 - 22 Nov 2024
Cited by 1 | Viewed by 1137
Abstract
This study aims to identify N-aryl-benzimidazolone analogs as potential inhibitors of the HSP90 protein, which is involved in various diseases. For this, we used computational techniques such as pharmacophoric modeling, virtual screening, in silico ADMET prediction, and molecular dynamics simulations. A target-based pharmacophore [...] Read more.
This study aims to identify N-aryl-benzimidazolone analogs as potential inhibitors of the HSP90 protein, which is involved in various diseases. For this, we used computational techniques such as pharmacophoric modeling, virtual screening, in silico ADMET prediction, and molecular dynamics simulations. A target-based pharmacophore model (ADDRR) was developed from the MEY ligand to identify the main binding features. This model was used to screen approximately 30,994 similar compounds, leading to the identification of 3019 candidates. Among these, five compounds (L1, L2, L3, L4, and L5) showed strong binding affinity, with docking scores lower than the reference ligand MEY (−7.94 kcal/mol). The ADMET properties of these compounds were favorable, confirming their potential as drug candidates. The two top-performing compounds in the docking studies demonstrated high stability in dynamics studies, the results demonstrated remarkable stability of the ligand−protein complexes, as evidenced by favorable values of metrics such as RMSD, RMSF, Rg, and SASA. These findings provide a promising foundation for further experimental validation and the potential development of effective HSP90 inhibitors. Full article
(This article belongs to the Special Issue Drug Discovery and Delivery in Medicinal Chemistry)
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Review

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21 pages, 1844 KiB  
Review
Gut–Brain–Microbiota Axis in Irritable Bowel Syndrome: A Narrative Review of Pathophysiology and Current Approaches
by Mihaela Stoyanova, Vera Gledacheva and Stoyanka Nikolova
Appl. Sci. 2025, 15(12), 6441; https://doi.org/10.3390/app15126441 - 7 Jun 2025
Viewed by 3099
Abstract
Irritable bowel syndrome (IBS) is a widespread functional gastrointestinal disorder characterised by chronic abdominal discomfort and altered bowel habits. Despite its high impact on life quality and healthcare systems, the initial pathophysiology of IBS is not yet fully understood. The present narrative review [...] Read more.
Irritable bowel syndrome (IBS) is a widespread functional gastrointestinal disorder characterised by chronic abdominal discomfort and altered bowel habits. Despite its high impact on life quality and healthcare systems, the initial pathophysiology of IBS is not yet fully understood. The present narrative review aims to synthesise and integrate recent evidence regarding the multifactorial nature of IBS, focusing on the interplay between gut–brain interactions, microbiota, and immune responses, without proposing a novel model but rather reinforcing and updating existing conceptual frameworks. A comprehensive literature search of relevant studies published in English during the past two decades was conducted using Pub-Med, Scopus, and Google Scholar. The selected articles were thoroughly evaluated to provide a complete overview of IBS-related research. The review demonstrates that IBS is not only a multifactorial condition involving gut–brain axis dysregulation, altered gut motility, visceral hypersensitivity, and microbiome disturbances, but also a crucial psychosocial factor. Modern therapeutics targeting the microbiota and neurogastroenterology pathways show promising results but require further investigation. IBS represents a heterogeneous disorder with complex interrelated mechanisms. Improvements in understanding its multifaceted nature are of paramount importance in developing more effective diagnostic and therapeutic approaches. Continued research is essential to unravel the intricacies of IBS and improve patient outcomes. Full article
(This article belongs to the Special Issue Drug Discovery and Delivery in Medicinal Chemistry)
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