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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 1136

Special Issue Editors


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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
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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 (1 paper)

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Research

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 756
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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