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Feature Review Collection in Medicinal Chemistry
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Feature Review Collection in Medicinal Chemistry

A topical collection in Pharmaceuticals (ISSN 1424-8247). This collection belongs to the section "Medicinal Chemistry".

Viewed by 21560

Editors

Dr. Alessandra Ammazzalorso

E-Mail Website
Collection Editor
Department of Pharmacy, “G. d’Annunzio” University of Chieti-Pescara, Chieti, Italy
Interests: medicinal chemistry; drug discovery; aromatase inhibitors; PPAR ligands; anticancer agents
Special Issues, Collections and Topics in MDPI journals
Dr. Luís M. T. Frija

E-Mail Website
Collection Editor
Centro de Química Estrutural, Instituto Superior Técnico—Universidade de Lisboa, Lisbon, Portugal
Interests: organic chemistry; tetrazoles, thiazoles and thiadiazoles; nitrogen ligands; organocatalysis; metal catalysis; selective chelators for metals on biological medium; leads for cancer chemotherapy
Special Issues, Collections and Topics in MDPI journals

Topical Collection Information

Dear Colleagues,

It is a great pleasure to present this novel Topical Collection in Pharmaceuticals. The “Feature Review Collection in Medicinal Chemistry” aims to collect significant contributions on all aspects of medicinal chemistry, providing a useful platform for all researchers involved in this discipline.

Relevant topics in this collection include rational design, synthesis, and structure–activity relationship studies of compounds of pharmaceutical interest, including both synthetic and natural compounds. Studies on novel synthetic routes for drug candidates are welcome, as are optimization methods, pharmacokinetic evaluations, and drug metabolism studies.

The identification and validation of novel drug targets, the description of novel screening methodologies, and the application of machine learning and modern computational techniques in drug discovery are also relevant topics.

The scope of these feature reviews covers the wide landscape of bioactive compounds, comprising both small organic molecules, and more sophisticated approaches, such as biotechnological drugs. Medicinal chemistry advancements in biotechnological drugs, as antibody-drug conjugates, peptide-drug conjugates, and engineered cytokines, represent significant topics that are highly welcomed.  

Submissions to this Topical Collection need to include a cover letter stating the novelty of the review article in comparison to related reviews published in the literature.

Dr. Alessandra Ammazzalorso
Dr. Luís M. T. Frija
Collection 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. 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 collection 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. Pharmaceuticals 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 2900 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

  • drug discovery
  • structure–activity relationships
  • synthesis
  • natural compounds
  • lead optimization
  • enzyme inhibitors
  • drug targets
  • biotechnological drugs

Published Papers (7 papers)

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2026

Jump to: 2025

40 pages, 683 KB  
Review
Exploring Acylhydrazones’ Properties Against Neurodegenerative Diseases and Other Clinical Applications: A Review
by Julia Skroban, Marta Kruk-Słomka and Łukasz Popiołek
Pharmaceuticals 2026, 19(5), 679; https://doi.org/10.3390/ph19050679 - 27 Apr 2026
Viewed by 170
Abstract
Neurodegenerative diseases are a serious problem for modern society, and their treatment remains an important issue discussed by the scientific community. One of the promising potential directions for modulating neurodegenerative processes is the use of acylhydrazones, a class of compounds that combine different [...] Read more.
Neurodegenerative diseases are a serious problem for modern society, and their treatment remains an important issue discussed by the scientific community. One of the promising potential directions for modulating neurodegenerative processes is the use of acylhydrazones, a class of compounds that combine different bioactive fragments linked by an acylhydrazone moiety. So far, the biological properties of these compounds have been proven. They show antibacterial, antiviral, antifungal, antiparasitic, anticancer, anti-inflammatory and antioxidant activity. Many research papers focus on designing acylhydrazones that will find use in the treatment of neurodegenerative diseases by inhibiting the enzymatic activity of acetylcholinesterase (AChE), butyrylcholinesterase (BuChE), β-secretase 1 (BACE1) and monoamine oxidase (MAO), as well as inhibiting β-amyloid aggregation, exhibiting metal chelation and antioxidant properties. Recent studies have described the acylhydrazone-based dual (multi-target) inhibitors, which have demonstrated encouraging outcomes during in vitro evaluations. This review covers recent articles published in the years 2020–2025 and offers a comprehensive overview of the biological properties of the acylhydrazones and their multifunctional derivatives on neurodegenerative processes and/or neuroprotection, while emphasizing their universal nature, structural versatility and role as leading structures in the search for new drugs. Full article
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39 pages, 5739 KB  
Review
NRF2 as a Therapeutic Target in Dermatological Disorders: Mechanisms and Molecules
by Ismael Khiar-Fernández, Nora Khiar-Fernández, José-Juan Pereyra-Rodríguez and Inmaculada Fernández
Pharmaceuticals 2026, 19(3), 497; https://doi.org/10.3390/ph19030497 - 17 Mar 2026
Viewed by 938
Abstract
The nuclear factor erythroid 2–related factor 2 (NRF2) is a master transcription factor that orchestrates cellular defense against oxidative and electrophilic stress. Dysregulation of the KEAP1–NRF2–ARE pathway has been implicated in several dermatological disorders, including vitiligo, psoriasis, atopic dermatitis, photoaging, and radiation dermatitis. [...] Read more.
The nuclear factor erythroid 2–related factor 2 (NRF2) is a master transcription factor that orchestrates cellular defense against oxidative and electrophilic stress. Dysregulation of the KEAP1–NRF2–ARE pathway has been implicated in several dermatological disorders, including vitiligo, psoriasis, atopic dermatitis, photoaging, and radiation dermatitis. This review summarizes recent advances in the understanding of NRF2 activation mechanisms and highlights pharmacological and natural compounds with potential dermatological applications. A comprehensive analysis of natural, semisynthetic, and synthetic NRF2 modulators is provided, describing their chemical structures, synthetic approaches, mechanisms of action, preclinical and clinical evidence, and therapeutic relevance for skin disorders. Multiple classes of NRF2 activators, including isothiocyanates such as sulforaphane, triterpenoids such as omaveloxolone, flavonoids including baicalein and apigenin, alkaloids such as berberine, glycosides like afzelin and paeoniflorin, stilbenoids such as tapinarof, and α,β-unsaturated fumaric acid esters such as dimethyl fumarate, have demonstrated antioxidant, anti-inflammatory, and cytoprotective effects in keratinocytes and melanocytes. Some of these agents, particularly dimethyl fumarate and tapinarof, have advanced to clinical development or commercialization, whereas others remain at the preclinical stage but show encouraging results in animal models and cell culture systems. Overall, pharmacological activation of NRF2 represents a promising therapeutic strategy to counteract oxidative stress–driven skin damage and inflammation; however, continued translational and clinical research is required to optimize formulations, dosing regimens, and safety profiles for integration into dermatological practice. Full article
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2025

Jump to: 2026

36 pages, 1531 KB  
Review
From AI-Assisted In Silico Computational Design to Preclinical In Vivo Models: A Multi-Platform Approach to Small Molecule Anti-IBD Drug Discovery
by Joya Datta Ripa, Sarfaraz Ali, Matt Field, John Smithson and Phurpa Wangchuk
Pharmaceuticals 2025, 18(10), 1536; https://doi.org/10.3390/ph18101536 - 13 Oct 2025
Cited by 2 | Viewed by 4199
Abstract
Background: Inflammatory Bowel Disease (IBD), including Ulcerative Colitis and Crohn’s Disease, is a multifactorial inflammatory condition of the intestinal tract driven by a complex interplay of genetic factors, immune system dysfunction, and gut microbiota alterations. This review aims to synthesize current advancements [...] Read more.
Background: Inflammatory Bowel Disease (IBD), including Ulcerative Colitis and Crohn’s Disease, is a multifactorial inflammatory condition of the intestinal tract driven by a complex interplay of genetic factors, immune system dysfunction, and gut microbiota alterations. This review aims to synthesize current advancements in modern drug development strategies for IBD. It emphasizes the integration of computational modelling, cell-based experiments, and animal model studies to enhance translational outcomes. Methods: To compile this review, an extensive literature search was performed utilizing PubMed, Scopus, and Google Scholar databases for English-language research and review articles published between 2000 and 2025 using keywords such as “IBD,” “molecular docking,” “bioinformatics,” “organoids,” “animal models,” and “network pharmacology,” among others. A total of 199 peer-reviewed studies were identified for inclusion based on relevance, transparency, and methodological robustness. Results: The review outlines a range of cutting-edge approaches to IBD drug discovery. These include computer modelling, molecular docking, and network analysis to accelerate early-stage target prediction and drug screening. The review further highlights the critical importance of utilizing 2D and 3D cell culture systems in parallel with advanced animal models. It emphasizes the critical integration of computational predictions with biologically relevant in vitro and in vivo validations to improve the reliability and efficiency of drug development. Conclusions: The integration of computer modelling, cell culture systems, and animal studies provides a revolutionary paradigm for accelerating drug discovery to IBD and other diseases enabling personalized and more effective treatment approaches. Full article
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32 pages, 1051 KB  
Review
Exploring Experimental and In Silico Approaches for Antibody–Drug Conjugates in Oncology Therapies
by Vitor Martins de Almeida, Milena Botelho Pereira Soares and Osvaldo Andrade Santos-Filho
Pharmaceuticals 2025, 18(8), 1198; https://doi.org/10.3390/ph18081198 - 14 Aug 2025
Cited by 4 | Viewed by 4940
Abstract
Background/Objectives: Antibody–drug conjugates are a rapidly evolving class of cancer therapeutics that combine the specificity of monoclonal antibodies with the potency of cytotoxic drugs. This review explores experimental and computational advances in ADC design, focusing on structural elements and optimization strategies. Methods: We [...] Read more.
Background/Objectives: Antibody–drug conjugates are a rapidly evolving class of cancer therapeutics that combine the specificity of monoclonal antibodies with the potency of cytotoxic drugs. This review explores experimental and computational advances in ADC design, focusing on structural elements and optimization strategies. Methods: We examined recent developments in the mechanisms of action, antibody engineering, linker chemistries, and payload selection. Emphasis was placed on experimental strategies and computational tools, including molecular modeling and AI-driven structure prediction. Results: ADCs function through both internalization-dependent and -independent mechanisms, enabling targeted drug delivery and bystander effects. The therapeutic efficacy of ADCs depends on key factors: antigen specificity, linker stability, and payload potency. Linkers are categorized as cleavable or non-cleavable, each with distinct advantages. Payloads—mainly tubulin inhibitors and DNA-damaging agents—require extreme potency to be effective. Computational methods have become essential for antibody modeling, developability assessment, and in silico optimization of ADC components, accelerating candidate selection and reducing experimental labor. Conclusions: The integration of experimental and in silico approaches enhances ADC design by improving selectivity, stability, and efficacy. These strategies are critical for advancing next-generation ADCs with broader applicability and improved therapeutic indices. Full article
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37 pages, 3414 KB  
Review
Targeting Trypanothione Synthetase and Trypanothione Reductase: Development of Common Inhibitors to Tackle Trypanosomatid Disease
by André Augusto, Inês Costa, Jaime Conceição and Maria L. S. Cristiano
Pharmaceuticals 2025, 18(8), 1182; https://doi.org/10.3390/ph18081182 - 11 Aug 2025
Cited by 3 | Viewed by 2744
Abstract
Neglected Tropical Diseases (NTDs) encompass a range of disorders, including infectious diseases caused by viruses, bacteria, parasites, fungi, and toxins, mainly affecting underprivileged individuals in developing countries. Among the NTDs, those caused by parasites belonging to the Trypanosomatidae family are particularly impacting and [...] Read more.
Neglected Tropical Diseases (NTDs) encompass a range of disorders, including infectious diseases caused by viruses, bacteria, parasites, fungi, and toxins, mainly affecting underprivileged individuals in developing countries. Among the NTDs, those caused by parasites belonging to the Trypanosomatidae family are particularly impacting and require attention, since the lack of financial incentives has led to constraints on the development of novel drugs to tackle them effectively. To circumvent the minor advances in drug discovery in this area, academic research emerges as a crucial player, namely through the identification and validation of new drug targets, thereby contributing to the development of more efficient, safe, and less expensive therapies against Trypanosomatidae infections. Noteworthy, this is a matter of utmost urgency since these diseases are endemic in countries with low socioeconomic standards. This review provides a comprehensive understanding of the current paradigm of NTDs caused by parasites belonging to the Trypanosomatidae family, addressing the ongoing limitations and challenges associated to the current chemotherapy solutions for these diseases and discussing the opportunities unravelled by recent research that led to the identification of new biomolecular targets that are common to Trypanosomatidae parasites. Among these, the unique properties of Trypanothione Synthetase (TryS) and Trypanothione Reductase (TryR), two key protozoan enzymes that are essential for the survival of Trypanosoma and Leishmania parasites, will be emphasised. In addition to a critical analysis of the latest advances in the discovery of novel molecules capable of inhibiting TryS and TryR, the possibility of dual targeting through a combination of TryS and TryR inhibitors will be addressed Full article
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33 pages, 6650 KB  
Review
M. avium Complex Pulmonary Infections: Therapeutic Obstacles and Progress in Drug Development
by Elise Si Ahmed Charrier, Alexandra Dassonville-Klimpt, Claire Andréjak and Pascal Sonnet
Pharmaceuticals 2025, 18(6), 891; https://doi.org/10.3390/ph18060891 - 13 Jun 2025
Cited by 4 | Viewed by 3942
Abstract
Worldwide, several million people are infected with mycobacteria such as Mycobacterium tuberculosis (M. tb) or non-tuberculous mycobacteria (NTM). In 2023, 10.8 million cases and 1.25 million deaths due to M. tb were recorded. In Europe and North America, the emergence of [...] Read more.
Worldwide, several million people are infected with mycobacteria such as Mycobacterium tuberculosis (M. tb) or non-tuberculous mycobacteria (NTM). In 2023, 10.8 million cases and 1.25 million deaths due to M. tb were recorded. In Europe and North America, the emergence of NTM is tending to outstrip that of M. tb. Among pulmonary NTM, Mycobacterium avium complex (MAC) is the most common, accounting for 80% of NTM infections. First-line treatment requires the combination of at least three antibiotics over a long period and with different mechanisms of action to limit cross-resistance. The challenge is to discover more effective new anti-MAC molecules to reduce the duration of treatment and to overcome resistant strains. The aim of this review is to present an overview of the challenges posed by MAC infection such as side effects, reinfections and resistance mechanisms. The latest therapeutic options such as the optimized combination therapy, drug repurposing and the development of new formulations, as well as new anti-MAC compounds currently in (pre)clinical trials will also be discussed. Full article
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25 pages, 5895 KB  
Review
Exploring the Potential of s-Triazine Derivatives as Novel Antifungal Agents: A Review
by Haoyan Liao, Menglu Liu, Mengyuan Wang, Dazhi Zhang, Yumeng Hao and Fei Xie
Pharmaceuticals 2025, 18(5), 690; https://doi.org/10.3390/ph18050690 - 7 May 2025
Cited by 7 | Viewed by 3515
Abstract
The growing incidence and prevalence of invasive fungal infections (IFIs) and the emergence of antimicrobial resistance compound clinical antifungal therapies. Given the significant threat posed by IFIs and the limits of the current antifungal agents, the search for novel, effective therapeutic options remains [...] Read more.
The growing incidence and prevalence of invasive fungal infections (IFIs) and the emergence of antimicrobial resistance compound clinical antifungal therapies. Given the significant threat posed by IFIs and the limits of the current antifungal agents, the search for novel, effective therapeutic options remains a compelling area of antifungal drug discovery. The s-triazine (1,3,5-triazine) scaffold, renowned for its structural versatility, ease of functionalization, and diverse biological profiles, has been extensively studied in medical chemistry. Driven by this privileged structure, several s-triazine derivatives have been synthesized through molecular hybridization and screened for their antifungal activities. Some of them demonstrated potent efficacy against pathogenic fungi, including Candida, Cryptococcus, and Aspergillus species. Structure–activity relationship (SAR) studies are also discussed whenever possible, underlying the essential substituents for their antifungal effect. This review provides a summary of recent advancements (2014–2024) in the development of antifungal agents featuring the s-triazine scaffold and highlights the antifungal activity of s-triazine derivatives, aiming to prompt further progress in this field. Full article
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