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Heterocyclic Bioactive Small Molecules: Advances in Structure Analysis and Drug...
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Heterocyclic Bioactive Small Molecules: Advances in Structure Analysis and Drug Discovery in Heterocyclic Chemistry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (31 March 2025) | Viewed by 8321

Special Issue Editors

Dr. Annamaria Martorana

E-Mail Website
Guest Editor
Department of Biological, Chemical and Pharmaceutical Sciences and Technologies (STEBICEF), University of Palermo, Viale delle Scienze, Ed. 17, I-90128 Palermo, Italy
Interests: natural and synthetic bioactive small molecules; computer-aided drug design; covalent inhibition; vectorial chemistry; antibiotic and anticancer therapies
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Antonino Lauria

E-Mail Website
Guest Editor
Department of Biological, Chemical and Pharmaceutical Sciences and Technologies, University of Palermo, Via Archirafi 32, 90123 Palermo, Italy
Interests: heterocyclic chemistry; medicinal chemistry; drug design; molecular modeling; cheminformatics tools; organic synthesis; chemical biology; kinase inhibitors; enzyme inhibitors; nucleic acids binders; lead optimization; antitumor agents; antibacterials; antiviral agents
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Most small molecule drug candidates, marketed therapeutic compounds, and extracted natural products are characterized by a heterocyclic scaffold. Therefore, advances in heterocyclic chemistry are of great interest to the drug discovery scientific community. In silico screening, new synthetic methods, structural analysis, and extraction of natural heterocyclic bioactive compounds can readily yield a wide range of molecules to discover new effective drugs for the pharmaceutical treatment of diseases.

This special Issue of Molecules is directed at collecting original research articles and reviews in the field of medicinal chemistry. In particular, manuscripts dealing with computational drug design; new synthetic strategies; flow, green, and combinatorial chemistry; phytochemical extraction methodologies; structure–activity relationship analysis; and biological activities of heterocyclic compounds are welcome.

Prof. Dr. Annamaria Martorana
Prof. Dr. Antonino Lauria
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. Molecules 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 2700 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
  • heterocyclic chemistry
  • in silico study
  • drug discovery
  • medicinal chemistry
  • targeted therapy
  • natural heterocyclic compounds
  • phytochemical extraction
  • combinatorial chemistry
  • flow chemistry
  • green chemistry

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Published Papers (5 papers)

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Research

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14 pages, 943 KiB  
Article
Anticancer Potential of Azatetracyclic Derivatives: In Vitro Screening and Selective Cytotoxicity of Azide and Monobrominated Compounds
by Costel Moldoveanu, Ionel I. Mangalagiu, Gheorghita Zbancioc, Ramona Danac, Gabriela Tataringa and Ana Maria Zbancioc
Molecules 2025, 30(3), 702; https://doi.org/10.3390/molecules30030702 - 5 Feb 2025
Viewed by 638
Abstract
This study investigated the antiproliferative activity of three classes of benzo[f]pyrrolo[1,2-a]quinoline azatetracyclic derivatives. All compounds were screened against 60 cancer cell lines at a single dose of 10 μM. When we compared the activity of the three classes of [...] Read more.
This study investigated the antiproliferative activity of three classes of benzo[f]pyrrolo[1,2-a]quinoline azatetracyclic derivatives. All compounds were screened against 60 cancer cell lines at a single dose of 10 μM. When we compared the activity of the three classes of azatetracyclic derivatives (azide, monobrominated and dibrominated), we found that the dibrominated compounds were less active, while the azides were the most active molecules. Compounds 3b and 5a, showing the best growth inhibition profile of all the drugs evaluated, were selected for the second stage of a full five-dose testing. According to the results of the in vitro screening, compounds 3b and 5a exhibit good to moderate anticancer activity (in micromolar range) against all nine cancer sub-panels, with compound 5a being more selective than compound 3b. Both compounds presented better activity than phenstatin on T–47D breast cancer cells, with compound 3b also being more active on SK–MEL–28 melanoma cells, while compound 5a was more active than phenstatin on COLO 205 colon cancer cells. As for the probable mechanism of action, the benzoquinoline derivatives could act as PI5P4Kα and PI5P4Kβ inhibitors or topoisomerase II inhibitors. Full article
(This article belongs to the Special Issue Heterocyclic Bioactive Small Molecules: Advances in Structure Analysis and Drug Discovery in Heterocyclic Chemistry)
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19 pages, 4001 KiB  
Article
Thermal Characterisation and Toxicity Profile of Potential Drugs from a Class of Disubstituted Heterofused Triazinones
by Małgorzata Sztanke, Renata Łyszczek, Agnieszka Ostasz, Halina Głuchowska and Krzysztof Sztanke
Molecules 2025, 30(3), 506; https://doi.org/10.3390/molecules30030506 - 23 Jan 2025
Viewed by 741
Abstract
The thermal characterisation and toxicity profile of a class of disubstituted heterofused triazinones were revealed in this article for the first time. The thermal behaviour of molecules 1–12 was investigated by means of TG and DSC analyses performed in an air [...] Read more.
The thermal characterisation and toxicity profile of a class of disubstituted heterofused triazinones were revealed in this article for the first time. The thermal behaviour of molecules 1–12 was investigated by means of TG and DSC analyses performed in an air atmosphere and by the coupled TG/FTIR technique in a nitrogen atmosphere. The heating atmosphere affects both the stability of compounds and the degradation mechanism. A two-step degradation occurs in air, while a one-step degradation takes place in nitrogen, both preceded by a melting process. Compound 3 shows the highest thermal stability, while molecule 10—the lowest. The thermal decomposition of the studied heterocyclic molecules begins with the degradation of the bicyclic system, resulting in the formation of volatile gaseous products such as ammonia/hydrazine, hydrogen cyanide, carbon dioxide, and isocyanates. In the further stage, mainly aromatic compounds are released, and their chemical composition depends on the presence and type of substituents at the phenyl and benzyl moieties. In addition, the toxicity profiles of molecules were assessed in the animal (zebrafish) and cellular (erythrocytes) models, and the antihaemolytic activity was evaluated in the AAPH- and H2O2-induced haemolysis inhibition assays. It was found that all the tested compounds are safe for the developing zebrafish and red blood cells, and they are able to effectively protect erythrocytes from oxidative damage. These favourable properties make them promising drug candidates suitable for further in vivo studies. Full article
(This article belongs to the Special Issue Heterocyclic Bioactive Small Molecules: Advances in Structure Analysis and Drug Discovery in Heterocyclic Chemistry)
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17 pages, 3901 KiB  
Article
Experimental and DFT Approaches to Physico-Chemical Properties of Bioactive Resveratrol Analogues
by Borislav Kovačević, Ivana Šagud, Katarina Marija Drmić, Milena Mlakić, Irena Škorić and Sandra Babić
Molecules 2024, 29(22), 5481; https://doi.org/10.3390/molecules29225481 - 20 Nov 2024
Viewed by 940
Abstract
Acetylcholinesterase and butyrylcholinesterase are two related enzymes that represent pharmacologically suitable targets in neurodegenerative disorders, given their physiological roles in the body. The treatment of neurodegenerative disorders currently includes common reversible cholinesterase inhibitors. Resveratrol analogues, as the molecules in focus, have shown the [...] Read more.
Acetylcholinesterase and butyrylcholinesterase are two related enzymes that represent pharmacologically suitable targets in neurodegenerative disorders, given their physiological roles in the body. The treatment of neurodegenerative disorders currently includes common reversible cholinesterase inhibitors. Resveratrol analogues, as the molecules in focus, have shown the very strong inhibition potential of cholinesterases. In this research, experimental and DFT approaches for their pKa value determination were carried out knowing that pKa is very important for predicting the ADMET properties of the potentially bioactive molecules and their behavior in the environment. An in silico study was used to calculate more indicators about the absorption and distribution in the human body. Among the investigated compounds, the weakest acid was experimentally detected and confirmed using three computational models. Additionally performed calculations provided access to the potential of each resveratrol analogue to engage in both π-π stacking and hydrogen bond interactions in the active site of the enzyme crucial for the stability of the ligand–enzyme complex. Full article
(This article belongs to the Special Issue Heterocyclic Bioactive Small Molecules: Advances in Structure Analysis and Drug Discovery in Heterocyclic Chemistry)
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Review

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23 pages, 2672 KiB  
Review
Scaffold-Hopping Strategies in Aurone Optimization: A Comprehensive Review of Synthetic Procedures and Biological Activities of Nitrogen and Sulfur Analogues
by Gabriele La Monica, Federica Alamia, Alessia Bono, Antonino Lauria and Annamaria Martorana
Molecules 2024, 29(12), 2813; https://doi.org/10.3390/molecules29122813 - 13 Jun 2024
Cited by 2 | Viewed by 2081
Abstract
Aurones, particular polyphenolic compounds belonging to the class of minor flavonoids and overlooked for a long time, have gained significative attention in medicinal chemistry in recent years. Indeed, considering their unique and outstanding biological properties, they stand out as an intriguing reservoir of [...] Read more.
Aurones, particular polyphenolic compounds belonging to the class of minor flavonoids and overlooked for a long time, have gained significative attention in medicinal chemistry in recent years. Indeed, considering their unique and outstanding biological properties, they stand out as an intriguing reservoir of new potential lead compounds in the drug discovery context. Nevertheless, several physicochemical, pharmacokinetic, and pharmacodynamic (P3) issues hinder their progression in more advanced phases of the drug discovery pipeline, making lead optimization campaigns necessary. In this context, scaffold hopping has proven to be a valuable approach in the optimization of natural products. This review provides a comprehensive and updated picture of the scaffold-hopping approaches directed at the optimization of natural and synthetic aurones. In the literature analysis, a particular focus is given to nitrogen and sulfur analogues. For each class presented, general synthetic procedures are summarized, highlighting the key advantages and potential issues. Furthermore, the biological activities of the most representative scaffold-hopped compounds are presented, emphasizing the improvements achieved and the potential for further optimization compared to the aurone class. Full article
(This article belongs to the Special Issue Heterocyclic Bioactive Small Molecules: Advances in Structure Analysis and Drug Discovery in Heterocyclic Chemistry)
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54 pages, 18983 KiB  
Review
Recent Advances in Metal-Catalyzed Approaches for the Synthesis of Quinazoline Derivatives
by Nitesh K. Nandwana, Om P. S. Patel, Manish K. Mehra, Anil Kumar and Joseph M. Salvino
Molecules 2024, 29(10), 2353; https://doi.org/10.3390/molecules29102353 - 16 May 2024
Cited by 4 | Viewed by 2942
Abstract
Quinazolines are an important class of heterocyclic compounds that have proven their significance, especially in the field of organic synthesis and medicinal chemistry because of their wide range of biological and pharmacological properties. Thus, numerous synthetic methods have been developed for the synthesis [...] Read more.
Quinazolines are an important class of heterocyclic compounds that have proven their significance, especially in the field of organic synthesis and medicinal chemistry because of their wide range of biological and pharmacological properties. Thus, numerous synthetic methods have been developed for the synthesis of quinazolines and their derivatives. This review article briefly outlines the new synthetic methods for compounds containing the quinazoline scaffold employing transition metal-catalyzed reactions. Full article
(This article belongs to the Special Issue Heterocyclic Bioactive Small Molecules: Advances in Structure Analysis and Drug Discovery in Heterocyclic Chemistry)
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