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Sci. Pharm.
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Heterocyclic Chemistry in Drug Design 3.0
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Heterocyclic Chemistry in Drug Design 3.0

A special issue of Scientia Pharmaceutica (ISSN 2218-0532).

Deadline for manuscript submissions: 31 October 2026 | Viewed by 2632

Editors

Prof. Dr. Roman B. Lesyk

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Guest Editor
Department of Pharmaceutical, Organic and Bioorganic Chemistry, Danylo Halytsky Lviv National Medical University, Lviv, Ukraine
Interests: medicinal chemistry; heterocyclic chemistry; organic synthesis; cancer biology; cancer cell line; pharmaceutical chemistry; anticancer compounds; apoptosis; QSAR
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Monika Wujec

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Guest Editor
Department of Organic Chemistry, Faculty of Pharmacy, Medical University of Lublin, 4A Chodźki Street, 20-093 Lublin, Poland
Interests: synthesis antimicrobial; organic chemistry; biological activity; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Currently, the available chemical space includes more than 100 million organic compounds, mainly related to a limited set of classes and types. At the same time, modern drug design trends require the development of synthetic approaches to equally and diversely fill the chemical space as a source of drug-like structures. These trends have affected heterocyclic chemistry as the main "supplier" of drug-like molecules (all top 10 brand-name small molecule drugs contain heterocyclic moieties), which stipulate strict requirements, both for bioactive compounds, and the methods of their synthesis. Thus, synthetic methods should provide a diversity of molecular architectonics and high chemo-, regio- and stereoselectivity, as well as atomic efficiency, in order to be ecologically and economically justified. The simultaneous implementation of these requirements is a rather difficult task, and research aimed at achieving a certain balance between them is relevant. As heterocycles are common fragments in the vast majority of marketed drugs, they obviously have a central role in modern drug design. It also should be mentioned that oxygen, sulfur, and, especially, nitrogen-containing rings, prevail among drug molecules.

In this Special Issue, we will focus on recent advances in heterocyclic chemistry in drug design.

Prof. Dr. Roman B. Lesyk
Prof. Dr. Monika Wujec
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Scientia Pharmaceutica is an international peer-reviewed open access quarterly 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 1000 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

  • heterocycles
  • diversity-oriented synthesis
  • regio-, stereo- and chemoselective synthesis
  • drug design
  • drug discovery
  • biological activity
  • SAR
  • lead generation

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Published Papers (3 papers)

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Research

24 pages, 4956 KB  
Article
Orotic Acid–1,2,4-Triazole Hybrids as Potential MMP-2,9 Modulating Wound-Healing Agents: Synthesis, Molecular Docking and Biological Evaluation
by Yuriy Karpenko, Volodymyr Parchenko, Lyudmila Kucherenko, Tetiana Chetvertak, Oleksii Bihdan, Iryna Pukhalska, Olena Roik, Daria Safronova, Ihor Meladze and Inna Bushueva
Sci. Pharm. 2026, 94(3), 65; https://doi.org/10.3390/scipharm94030065 - 5 Aug 2026
Viewed by 498
Abstract
The matrix metalloproteinases MMP-2 and MMP-9 are involved in extracellular matrix remodeling, inflammatory response, and tissue remodeling, and overactivity of certain metalloproteinases may also contribute to chronic wound healing. The aim of this work was to synthesize novel hybrid derivatives of orotic acid [...] Read more.
The matrix metalloproteinases MMP-2 and MMP-9 are involved in extracellular matrix remodeling, inflammatory response, and tissue remodeling, and overactivity of certain metalloproteinases may also contribute to chronic wound healing. The aim of this work was to synthesize novel hybrid derivatives of orotic acid and 1,2,4-triazole and investigate them as potential modulators of MMP-2/MMP-9. The structure of the compounds was confirmed by 1H, 13C NMR spectroscopy, LC–MS, and elemental analysis. Pharmacokinetic properties were calculated using SwissADME, and enzyme interactions were characterized using molecular docking strategies, protein–ligand contact analysis, and 100 ns molecular dynamics. The inhibitory effect was also assessed in vitro by fluorimetry at a concentration of 10 μM. The compounds had an acceptable drug-like profile, without violations of Lipinski’s rule and PAINS warnings. The highest affinity for MMP-9 was also found for the three target proteins 17, 19 and 13, which showed values of −9.65, −9.47 and −9.17 kcal/mol, respectively, compared to −8.37 kcal/mol for NNGH. Dynamic molecular analysis confirmed the stability of the 13–MMP-9 complex. Compounds 17 and 13 inhibited MMP-9 by 94.2 ± 4.8% and 85.2 ± 3.8%, respectively, with little effect on MMP-2, whereas compound 19 showed balanced inhibition of MMP-2 and MMP-9 by 74.2 ± 4.4% and 79.2 ± 2.8%, respectively. The results identified 13 and 17 as potential compounds with preferential effects on MMP-9, and 19 as a possible dual inhibitor for wound healing activity studies. Full article
(This article belongs to the Special Issue Heterocyclic Chemistry in Drug Design 3.0)
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16 pages, 3738 KB  
Article
Microwave-Assisted Synthesis and Characterization of Flavone–Thiazole–Aryl Hybrids with Potential Anticancer and Antiparasitic Activity
by Stepan Sysak, Wojciech Szczolko, Marziyeh Raeispour, Malgorzata Kucinska, Pawel Bakun, Roman Lesyk, Philippe Grellier, Marek Murias and Tomasz Goslinski
Sci. Pharm. 2026, 94(2), 49; https://doi.org/10.3390/scipharm94020049 - 10 Jun 2026
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Abstract
Flavone–thiazole–aryl hybrid molecules based on 6-aminoflavone and 5-arylidene-4-aminothiazol-2(5H)-ones were synthesized and subjected to physicochemical and biological studies. Microwave-assisted synthesis was performed in two steps. First, an aminolysis reaction of isorhodanine with 6-aminoflavone was carried out to achieve the corresponding hybrid flavone-thiazole [...] Read more.
Flavone–thiazole–aryl hybrid molecules based on 6-aminoflavone and 5-arylidene-4-aminothiazol-2(5H)-ones were synthesized and subjected to physicochemical and biological studies. Microwave-assisted synthesis was performed in two steps. First, an aminolysis reaction of isorhodanine with 6-aminoflavone was carried out to achieve the corresponding hybrid flavone-thiazole 3, which was later subjected to a Knoevenagel condensation with selected aromatic aldehydes, yielding 5-arylidene derivatives 5a–5i. The resulting hybrids were purified and characterized by UV–Vis, NMR, and HR-MS (ESI). In the UV–Vis spectra of all compounds, two characteristic bands were noted. The UV–Vis spectra in DMF of the studied flavone–thiazole–aryl hybrids consist of two major bands with maxima appearing at 280–288 nm, corresponding to band II and 383–399 nm, corresponding to band I, which clearly distinguish them from the large group of modified flavonoids. Among the compounds tested on human bladder cancer 5637 cells, (5Z)-5-[(4-hydroxyphenyl)methylene]-4-[(4-oxo-2-phenyl-chromen-6-yl)amino]thiazol-2-one (5b) exhibited interesting micromolar activity (IC50 2.37 µM). In addition, four of the tested compounds (3, 5f, 5d, and 5b) presented noteworthy antiplasmodial activity against P. falciparum in the low micromolar range (IC50 1.90–4.90 µM). The obtained group of flavone–thiazole–aryl hybrid molecules constitutes valuable starting points for further structural optimisation, which could usher in future novel active pharmaceutical ingredients and pave the way for novel therapeutic strategies. Full article
(This article belongs to the Special Issue Heterocyclic Chemistry in Drug Design 3.0)
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19 pages, 498 KB  
Article
Synthesis and Biological Evaluation of Thiazolyl-Benzene/Camphor Sulfonamide Derivatives as Antibacterial, Antioxidant, and Antidiabetic Compounds
by Sreenivas Avula, Satish Koppireddi, Micky D. Tortorella and Cleopatra Neagoie
Sci. Pharm. 2026, 94(2), 40; https://doi.org/10.3390/scipharm94020040 - 14 May 2026
Viewed by 868
Abstract
Thiazolyl-benzene/camphor sulfonamide derivatives (series 4a–k, 5a–j and 6a–i) were synthesized by reaction of various aryl sulfonyl chlorides and camphor sulfonyl chlorides with 2-amino-4-phenylthiazole. The compounds were evaluated for antibacterial, antioxidant, and α-glucosidase/α-amylase inhibitory activities. Biological screening showed that 4h, 5g [...] Read more.
Thiazolyl-benzene/camphor sulfonamide derivatives (series 4a–k, 5a–j and 6a–i) were synthesized by reaction of various aryl sulfonyl chlorides and camphor sulfonyl chlorides with 2-amino-4-phenylthiazole. The compounds were evaluated for antibacterial, antioxidant, and α-glucosidase/α-amylase inhibitory activities. Biological screening showed that 4h, 5g and 5i displayed significant activity against most Gram-positive bacteria (MICs 4.68–18.75 µg/mL), while 4b and 5i were active against most Gram-negative bacteria with similar MIC ranges. In the DPPH assay, 4e, 4f, 4g and 4h exhibited slightly stronger radical-scavenging activity than ascorbic acid (IC50 ≈ 3.5–3.8 µM vs. 4.14 µM); 5f emerged as the best dual carbohydrate-digesting enzyme inhibitor, and 5b and 5e demonstrated selectivity toward α-amylase. Full article
(This article belongs to the Special Issue Heterocyclic Chemistry in Drug Design 3.0)
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