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Design, Synthesis and Biological Activity of Heterocyclic Compounds
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Design, Synthesis and Biological Activity of Heterocyclic Compounds

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Biochemistry".

Deadline for manuscript submissions: closed (20 December 2025) | Viewed by 2063

Special Issue Editor

Dr. Monika Kadela-Tomanek

E-Mail Website
Guest Editor
Department of Organic Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia, Katowice, 4 Jagiellońska Str., 41-200 Sosnowiec, Poland
Interests: organic synthesis; heterocycles; structural analysis; lipophilicity; SAR; molecular docking study

Special Issue Information

Dear Colleagues,

Heterocyclic fragments are present in many natural compounds exhibiting high biological activity. Structure–analysis relationships show that these fragments influence interactions with enzymes’ active sites through the formation of hydrogen bonds and hydrophobic interactions. In medical chemistry, we are observing a trend consisting of the introduction of a moiety with oxygen and nitrogen atoms into non-polar chemical substances. This modification increases the biological activity and bioavailability of new synthetic compounds, especially in terms of water solubility.

This Special Issue on the “Design, Synthesis and Biological Activity of Heterocyclic Compounds” will present the most interesting studies concerning the design of bioactive heterocyclic compounds that could be effective drugs. Additionally, it will also focus on studies dealing with compound bioavailability and interactions with different biological targets.

Dr. Monika Kadela-Tomanek
Guest Editor

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-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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 of new bioactive compounds
  • biological activity of heterocyclic compounds
  • structural analysis
  • pharmacokinetic analysis of potential drugs
  • molecular docking study of new heterocyclic compounds

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Published Papers (1 paper)

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Research

31 pages, 1919 KB  
Article
Synthesis and Antitumor Potency of 2E,21E-bis-(2-Pyridinylidene)-hollongdione in NCI-60 Panel and Zebrafish Model
by Irina Smirnova, Zarema Galimova, Alexander Lobov, Anastasiia Mikheenko, Irina Khan, Gulalek Babayeva, Vadim S. Pokrovsky and Oxana Kazakova
Int. J. Mol. Sci. 2026, 27(4), 1813; https://doi.org/10.3390/ijms27041813 - 13 Feb 2026
Viewed by 734
Abstract
Michael acceptors, such as chalcones and benzylidenes, are privileged scaffolds for the development of anticancer agents. Taking this into account, we developed a selective Claisen–Schmidt condensation of the dammarane-type triterpenoid hollongdione with pyridine-2-carbaldehyde, enabling controlled synthesis of mono- and bis-substituted triterpenes depending on [...] Read more.
Michael acceptors, such as chalcones and benzylidenes, are privileged scaffolds for the development of anticancer agents. Taking this into account, we developed a selective Claisen–Schmidt condensation of the dammarane-type triterpenoid hollongdione with pyridine-2-carbaldehyde, enabling controlled synthesis of mono- and bis-substituted triterpenes depending on the reaction conditions. The reaction demonstrated high temperature-dependent regioselectivity, providing C2-mono- 2 or 2,21-bis-substituted 3 triterpenes with yields up to 96% and 95%, respectively. The structures of the newly synthesized triterpene chalcones were elucidated by 1D and 2D NMR spectroscopy and unambiguously confirmed by a single-crystal X-ray diffraction, which established the E configuration of the exocyclic double bond. In biological studies, the bis-2-pyridylidene derivative 3 exhibited a pronounced and broad-spectrum antitumor activity in the NCI-60 panel, inducing cell death in 58 of 59 cancer cell lines. High selectivity toward melanoma, renal, and prostate cancer cell lines was observed, with selectivity indices (SI) of up to 18.82 for melanoma LOX IMVI. In MTT assays, compound 3 displayed a submicromolar cytotoxicity, particularly against the KRAS-mutant PANC-1 cell line (IC50 = 0.22 µM). Anticancer activity was further confirmed in a zebrafish (Danio rerio) xenograft model of human HCT116 colon cancer, where tumor growth inhibition reached 72% without pronounced embryotoxicity (LC50 = 1.4 µM). We have developed an efficient approach for the site-selective modification of hollongdione, providing access to potent anticancer dammarane-type chalcones. The bis-2-pyridylidene derivative 3 emerged as a promising lead compound, demonstrating submicromolar potency, high selectivity towards melanoma, and significant in vivo efficacy in a zebrafish xenograft model. Full article
(This article belongs to the Special Issue Design, Synthesis and Biological Activity of Heterocyclic Compounds)
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