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Heterocyclic Compounds in Drug Discovery: Synthesis, X-Ray Crystal Structures, Applications...
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Heterocyclic Compounds in Drug Discovery: Synthesis, X-Ray Crystal Structures, Applications and Computational Approaches

A Special Issue of Crystals (ISSN 2073-4352) belonging to the section "Biomolecular Crystals".

Deadline for manuscript submissions: 20 September 2026 | Viewed by 3048

Editors

Dr. Mohammed Chalkha

E-Mail Website
Guest Editor
Laboratory of Materials Engineering for the Environment and Natural Ressources, Faculty of Sciences and Techniques, University of Moulay Ismail of Meknes, B.P 509, Boutalamine Errachidia, Errachidia 52000, Morocco
Interests: synthesis and modification of heterocycles; organic chemistry; structural characterization; cycloaddition reaction; regio- and stereoselectivity; heterocycle chemistry; biological activity of heterocyclic compounds
Dr. Mohamed Bakhouch

E-Mail Website
Guest Editor
Bioorganic Chemistry Laboratory, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, P.O. Box 24, El Jadida 24000, Morocco
Interests: heterocyclic chemistry

Special Issue Information

Dear Colleagues,

Heterocyclic compounds form a prominent class of molecules in organic and medicinal chemistry owing to their structural diversity, wide range of biological activities, and numerous applications in drug discovery. Indeed, heterocyclic scaffolds represent a major source of active pharmaceutical ingredients currently available on the market. Consequently, heterocyclic chemistry occupies a central position in contemporary research, offering access to innovative molecular frameworks with significant therapeutic potential.

The development of efficient and versatile synthetic methodology enabling the rapid construction and functionalization of heterocyclic compounds, together with a comprehensive evaluation of their biological properties and bioactive molecular fate, remains a major priority in modern medicinal chemistry. Given that drug discovery is inherently a multidisciplinary process, this Special Issue aims to bring together original research articles and reviews addressing recent advances in the synthesis and modification of heterocyclic compounds, their extended structural characterization through X-ray crystallography, spectroscopic and spectrometric techniques, as well as their biological evaluation, including structure–activity relationships and therapeutic applications. In addition, this Special Issue welcomes contributions integrating experimental and computational approaches, such as DFT calculations, molecular docking, molecular dynamics simulations, ADMET prediction, and theoretical studies aimed at elucidating reaction mechanisms, intermolecular interactions, and biological modes of action.

Studies combining synthesis, structural analysis by X-ray diffraction, theoretical and in silico investigations to support drug discovery and rational molecular design are particularly encouraged. We look forward to receiving your valuable contributions.

Dr. Mohammed Chalkha
Dr. Mohamed Bakhouch
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. Crystals is an international peer-reviewed open access monthly 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 2100 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

  • heterocyclic compounds
  • synthetic methodologies
  • structural characterization
  • X-ray crystallography studies
  • biological properties
  • computational chemistry

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Published Papers (2 papers)

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Research

24 pages, 15972 KB  
Article
Crystallographic Study, Biological Evaluation and Docking/MD/POM Analyses of Isoxazole-Linked Sulfonate Ester Conjugates
by Aziz Arzine, Khaoula Faiz, Amal Bouribab, Najoua Soulo, Pascal Retailleau, Mohammed Chalkha, Asmae Nakkabi, Samir Chtita, Bouchra Louasté, Taibi Ben Hadda, Karim Chkirate, Joel T. Mague, Adam Duong, Reem M. Aljowaiee, Mourad A. M. Aboul-Soud and Mohamed El Yazidi
Crystals 2026, 16(5), 300; https://doi.org/10.3390/cryst16050300 - 1 May 2026
Cited by 2 | Viewed by 960
Abstract
In the present study, a series of isoxazole derivatives were severally evaluated for their antifungal activity against the yeast Candida albicans and molds such as Aspergillus niger, Aspergillus flavus, and Fusarium oxysporum. The results demonstrate that the isoxazole derivatives exhibit [...] Read more.
In the present study, a series of isoxazole derivatives were severally evaluated for their antifungal activity against the yeast Candida albicans and molds such as Aspergillus niger, Aspergillus flavus, and Fusarium oxysporum. The results demonstrate that the isoxazole derivatives exhibit considerable antifungal potential, particularly isoxazole-sulfonate ester 4b (Ar= 4-(Cl)C6H4, Ar′= 4-(CH3)C6H4), which was found to be active with significant inhibition zones; the diameters of the C. albicans and F. oxysporum samples were measured at 17.00 ± 0.00 mm and 14.00 ± 0.00 mm, respectively. Furthermore, compounds 4a (Ar= 4-(CH3)C6H4, Ar′= 4-(CH3)C6H4), 4c (Ar: 4-(Cl)C6H4, Ar′: 4-(NO2)C6H4) and 4d (Ar: 4-(Cl)C6H4, Ar′: 3-(Cl)-2-(OCH3)C6H3) demonstrated MIC and MFC values of 20 µg/mL against C. albicans. In addition, the anti-hemolytic activity of these derivatives was evaluated. Compounds 4a, 4e (Ar: 4-(Cl)C6H4, Ar′: 3,4-(OCH3)2C6H3) and aroylisoxazole 3a (Ar: 4-(CH3)C6H4) demonstrated a high degree of anti-hemolytic activity (>99%) at all concentrations evaluated (10, 15, and 20 mg/mL). Molecular docking and molecular dynamics studies over 200 ns revealed protein–ligand complexes to have high affinity and stability, which agrees with the experimental results. The compounds 4d, 4e, and 3a have shown significant interaction with the target proteins of C. albicans, A. flavus, and F. oxysporum, respectively. The results have revealed that the major interaction sites are hydrogen bonding, hydrophobic interactions, and the presence of a water molecule, especially with key residues like TYR_84, ASP_120, SER_90, and THR_89. The crystal structure of compound 4a was also obtained. Full article
(This article belongs to the Special Issue Heterocyclic Compounds in Drug Discovery: Synthesis, X-Ray Crystal Structures, Applications and Computational Approaches)
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24 pages, 3591 KB  
Article
Synthesis, Antimicrobial and Anti-Inflammatory Activity of a Novel Styrylquinolinium Iodide Bearing a Naphthalene Moiety
by Stoyan Zagorchev, Mina Todorova, Mina Pencheva, Rumyana Bakalska, Tsonko Kolev, Emiliya Cherneva, Mehran Feizi-Dehnayebi, Seyedsobhan Seyedhoseyni, Yulian Tumbarski, Paraskev Nedialkov, Francisco Alonso and Stoyanka Nikolova
Crystals 2026, 16(2), 115; https://doi.org/10.3390/cryst16020115 - 5 Feb 2026
Cited by 1 | Viewed by 1338
Abstract
The use of styrylium dyes as organic nonlinear optical materials in many photonics domains has been the subject of research for decades. It has been noted that over time, research has also looked into the biological activity of styrylium dyes, namely their antibacterial [...] Read more.
The use of styrylium dyes as organic nonlinear optical materials in many photonics domains has been the subject of research for decades. It has been noted that over time, research has also looked into the biological activity of styrylium dyes, namely their antibacterial effects, as well as attempts to establish links between structure and property by choosing particular structural pieces. These investigations’ scope is still very limited. Therefore, our main goal was to synthesize a styrylium compound with antimicrobial potential. A novel styrylquinolinium compound (D) was synthesized using Knoevenagel condensation. Spectroscopic techniques, including IR, 1D and 2D NMR (COSY, HSQC, and HMBC), HRMS spectra, and X-ray analysis, were used to confirm its structure. The antimicrobial and anti-inflammatory activity of the compound was assessed. The compound was found to have very good antimicrobial activity against five Gram-positive strains, three Gram-negative strains, and fungi. The most pronounced effect of the compound was against Escherichia coli and Pseudomonas aeruginosa. The compound’s anti-inflammatory activity was evaluated through its ex vivo immunohistochemistry. DFT calculations, such as geometry optimization, Molecular Electrostatic Potential (MEP), HOMO–LUMO, reactivity parameters and molecular docking simulation were applied to investigate the electronic features of the compound and confirm the biological activity. The compound (D) demonstrated a promising antibacterial and immunomodulatory profile. Its ability to induce IL-1β and at the same time moderately reduce NOS3 can be considered as a controlled adaptation of the immune response, especially in cases requiring local immune activation. Docking simulation revealed that (D) binds effectively to the active site of the bacterial protein, supporting the experimental findings of the compound’s antibacterial activity. Full article
(This article belongs to the Special Issue Heterocyclic Compounds in Drug Discovery: Synthesis, X-Ray Crystal Structures, Applications and Computational Approaches)
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