Mini reviews in medicinal chemistry最新文献

{"title":"Quinoxaline Derivatives (2020-2025): Emerging Therapeutic Applications and Opportunities for Drug Repurposing.","authors":"Patricia Piris, Manon Carré, Omar Khoumeri, Patrice Vanelle, Marc Montana","doi":"10.2174/0113895575513151261001100616","DOIUrl":"https://doi.org/10.2174/0113895575513151261001100616","url":null,"abstract":"<p><p>Quinoxaline derivatives, formed by the fusion of two aromatic rings, benzene and pyrazine, possess a broad spectrum of pharmacological activities including antimicrobial, anticancer, anti-inflammatory, neuroprotective, antiparasitic and antidiabetic effects, which have attracted considerable attention in the field of medicinal chemistry. This review aims to present recent advances (2020-2025) in the pharmacological potential of the quinoxaline scaffold and to highlight its emerging role in drug-repurposing strategies. A comprehensive literature review was conducted across major databases to identify publications describing the chemical synthesis, biological evaluation, mechanisms of action, and pharmacokinetic properties of quinoxaline derivatives. The collected data were analyzed to identify the key Structure- Activity Relationships (SARs), therapeutic trends, and existing translational challenges. Despite their promising biological properties, quinoxaline derivatives possess important limitations, such as poor aqueous solubility, variable bioavailability, and potential toxicity. These challenges have been partially addressed, and their therapeutic potential has been expanded by recent advances in structural optimization, nanocarrier-based delivery systems, and computational drug design. Compared with other heterocyclic scaffolds, such as indole, pyrazole, benzothiazole, and quinoline, quinoxalines provide an advantageous balance between structural versatility, pharmacological diversity, and modifiability. These characteristics make them attractive scaffolds for drug repurposing.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149183216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Innovative Applications of The Coumarin Scaffold In Medicinal Chemistry: Design Strategies and Therapeutic Potential.","authors":"Mohit Sharma, Poonam Talwan, Vikrant Dalwal, Darsh Gautam, Sanjay Kumar","doi":"10.2174/0113895575478848261001093528","DOIUrl":"https://doi.org/10.2174/0113895575478848261001093528","url":null,"abstract":"<p><p>Coumarin (1,2-benzopyran-2-one) is a naturally occurring benzopyrone that serves as the core scaffold of a diverse class of bioactive compounds produced by plants, fungi, and certain bacteria. Coumarin derivatives exhibit a broad spectrum of biological activities, including anticoagulant, antioxidant, anti-inflammatory, antimicrobial, and anticancer effects. Structural modifications such as hydroxylation, glycosylation, methoxylation, and prenylation improve their pharmacokinetic and therapeutic properties. Progress in synthetic chemistry, metabolic engineering, and biotransformation methods has enabled the production of new coumarin derivatives with greater solubility, bioavailability, and therapeutic relevance across multiple disease domains. This review highlights innovative strategies employed in the rational design of coumarin derivatives to enhance potency, selectivity, and pharmacokinetic properties. Emphasis is placed on structure-activity relationship (SAR) studies that underpin the development of coumarin hybrids with anticancer, antimicrobial, antioxidant, anti-inflammatory, anticoagulant, and neuroprotective activities. This review highlights recent advances in the rational design, synthesis, biocatalytic modification, metabolic engineering, structure-activity relationships, and therapeutic applications of coumarin derivatives.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149183189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Targeting Cancer Hallmarks with Melatonin-based Analogues and Hybrids: From Pleiotropic Hormone to Multitarget Anticancer Agents.","authors":"Alexia Barbarossa, Antonio Carrieri, Eleonora Macchia, Alessia Carocci","doi":"10.2174/0113895575504448260911075128","DOIUrl":"https://doi.org/10.2174/0113895575504448260911075128","url":null,"abstract":"<p><p>Cancer remains one of the leading causes of mortality worldwide and represents a multifactorial disease characterized by the dysregulation of multiple interconnected biological processes, including uncontrolled cell proliferation, resistance to apoptosis, metabolic reprogramming, angiogenesis, chronic inflammation, immune evasion, and metastatic dissemination. Within this complex scenario, melatonin has attracted increasing interest as a pleiotropic oncostatic molecule capable of modulating several cancer hallmarks through both receptor-dependent (MT1/MT2) and receptor-independent mechanisms, including redox regulation, mitochondrial modulation, and interference with key signaling pathways such as PI3K/AKT/mTOR and HIF-1α/VEGF. In addition, melatonin has been shown to influence tumor-associated inflammatory responses, epithelial-mesenchymal transition, and microenvironmental signaling, further supporting its multitarget pharmacological profile. Despite its favorable safety profile and broad spectrum of biological activities, the direct clinical translation of melatonin as an adjuvant anticancer agent remains limited by poor oral bioavailability, short plasma half-life, rapid metabolic degradation, and relatively low potency at pharmacologically relevant concentrations. These limitations have prompted significant medicinal chemistry efforts aimed at the design and development of melatonin analogues, derivatives, and hybrid molecules with improved pharmacokinetic and pharmacodynamic properties. This review provides a comprehensive and critical overview of recent advances (2020-2026) in the field of melatonin-based anticancer agents, with particular emphasis on rational drug design strategies, Structure- Activity Relationships (SAR), and the identification of relevant molecular targets, including hormone- dependent pathways, epigenetic modulators, cell-cycle regulators, and hypoxia-related signaling cascades. Overall, the collected evidence highlights the potential of melatonin as a versatile pharmacophore for the development of multitarget anticancer agents and underscores future perspectives for its optimization in oncology-oriented drug discovery.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149167582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Berberine as a Multitarget Therapeutic Agent: Insights from Molecular Docking Studies.","authors":"Akshita Singhwal, Milind Sharad Pande, Lalin Kumar","doi":"10.2174/0113895575503787260925064853","DOIUrl":"https://doi.org/10.2174/0113895575503787260925064853","url":null,"abstract":"&lt;p&gt;&lt;p&gt;Natural compounds are crucial in pharmacological research for modulating numerous biological processes. This is particularly helpful in the case of complex diseases and in overcoming challenges (e.g., drug resistance and adverse effects). Berberine, an isoquinoline alkaloid extracted from plants such as Berberis, Coptis, and Hydrastis species, exhibits a wide range of activities, including antidiabetic, anticancer, anti-inflammatory, antimicrobial, and antiviral. However, due to its low oral bioavailability (poor absorption, high first-pass metabolism, along with rapid elimination), further mechanistic understanding and optimization are required. This review brings together molecular docking data to identify berberine's major targets implicated in various diseases, evaluate its multifunctional therapeutic potential, while exploring the benefits, drawbacks, as well as future research avenues of the methodology. A systematic search of databases, including PubMed, Scopus, Web of Science, ScienceDirect, and Google Scholar (as of March 2026), was conducted to identify docking studies providing binding affinity and interaction details. Target scores, Protein Data Bank (PDB) IDs, software/scoring functions (e.g., Auto Dock/Vina, Glide, GOLD, Discovery Studio), and validation methods (e.g., redocking, Root-Mean-Square Deviation (RMSD), and important residues that interact with the target were extracted. Berberine showed good predicted affinities at metabolic targets (between -5.4 and -10.5 kcal/mol) with the highest affinities for AKT1 (3O96; -10.5 kcal/mol) and GLUT4 (-10.1 kcal/mol), which included stabilizing contacts such as GLN79, LYS268, and VAL270 in AKT1 and inflammatory mediators such as TNF-α, TYR103, and TRP107 in GLUT4. Antimicrobial docking studies showed good binding to DNA polymerase III (2POL, -5.32 kcal/mol; GLY219) and FtsZ (8GZY, -6.59; FTSZ), notably FTSZ (3VDB, -38.95 kcal/mol; multiple hydrophobic residues). Anticancer targets included BRAF (1UWJ; -9.53) and exceptionally low energies for Aldose Reductase (ADR) (-48.17 kcal/mol; MM-GBSA), phosphodiesterase 4D (-41.58 kcal/mol), Glucocorticoid Receptor (GR) (-37.08), DHODH (-34.81 kcal/mol), and PDK1 (-31.31 kcal/mol), implicating modulation of the MAPK and PI3K/AKT pathways. Antiinflammatory docking found the top binders to be COX-2 (4COX; -10.16 kcal/mol) and PTGS2 (to -9.0 kcal/mol), while antiviral studies identified SARS-CoV-2 Mpro (6LU7; -9.65 kcal/mol; residues including HIS41, CYS145, and GLU166) and other proteins binding to PLpro, RNAdependent RNA polymerase (RdRp), Spike, alongside Dengue proteins. Multitarget complex formation is promoted by recurring hydrogen bonding, hydrophobic, electrostatic, and π-π interactions, all of which are consistent with the planar, positively charged tetracyclic scaffold of berberine (C20H18NO4 +, 336.38 g/mol). There is methodological variation in docking protocols across studies, and the concordance between scores and activities rema","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149171786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unlocking the Potential of Lupeol as a Therapeutic Agent and Its Current Formulations.","authors":"Mohd Hamza, Nimisha Srivastava, Deblina Debasish Dan","doi":"10.2174/0113895575464829260930100840","DOIUrl":"https://doi.org/10.2174/0113895575464829260930100840","url":null,"abstract":"<p><p>Lupeol has drawn a significant attention due to its broad-spectrum pharmacological activity as a natural pentacyclic triterpenoid isolated from abundant plant sources. It exhibits antiinflammatory, antioxidant, antimicrobial, anticancer, and cardioprotective activities through the interaction of key signaling pathways, including NF-κB, MAPK, and PI3K/Akt. This review presents an overview of recent advances in the use of lupeol for chronic diseases, including cancer, cardiovascular disorders, metabolic syndromes, inflammatory conditions, and neurological diseases. Specific focus is on new formulation solutions designed to surmount the key limitations affecting lupeol, including its very low aqueous solubility and poor bioavailability. Such strategies include lipid nanoparticles, polymeric carriers, nano-formulations, and chemical moieties that enhance drug stability and targeted delivery. Moreover, the review highlights the combinatorial usage of lupeol with other plant components and conventional drugs and their synergistic effects. Recent cosmeceutical applications of lupeol, especially in skin care, wound healing, and UV protection, are also discussed. In summary, this review aims to compile recent advances in lupeol pharmacology and formulation research, whilst identifying knowledge gaps that need to be addressed before subsequent clinical/ industrial progression.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149169874","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring Structure-Activity Relationships: Discovering the Anticancer Potential of Dietary Bioactive Constituents: A Mini-Review.","authors":"J D Sathish Kumar, K Sujatha, J V Keerthana, B Harish Karthik, R Srimathi","doi":"10.2174/0113895575489388260909074439","DOIUrl":"https://doi.org/10.2174/0113895575489388260909074439","url":null,"abstract":"<p><p>Cancer is the leading cause of mortality worldwide. It encompasses a spectrum of malignancies that include lung, stomach, colon, prostate, liver, and skin cancers depending on the organ it affects. Epidemiological evidence indicates that regular consumption of cruciferous vegetables leads to a 10-20% reduction in the risk of lung, breast, and colorectal cancers and bioactive dietary constituents. The lipophilic character of phytochemicals facilitates membrane permeability and selective target engagement, underscoring their pharmacological relevance. Daily dietary intake introduces varying amounts of bioactive constituents that can act as preventive agents, thereby improving human health. In this review, we discuss the therapeutic potential of selected dietary natural products, focusing on cinnamaldehyde, eugenol, β-glucan, gingerol, shogaol, curcumin, and epigallocatechin gallate (EGCG). Strong scientific literature studies support the role of these compounds in targeting key molecular pathways, including the PI3K/AKT/mTOR pathway, caspase-3 activation, and Signal Transducer and Activator of Transcription (STAT) signaling. Bioavailability, dosing, and safety profiles remain challenges, particularly in ensuring that these factors do not hinder therapeutic efficacy. Analyzing the pharmacophoric features and discussing their potential for structural optimization leads to the development of clinical candidates in the market. Combination therapy of plant-derived bioactive compounds with anticancer drugs has improved patient outcomes in many studies, leading to the development of natural product-assisted therapeutics in the future.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149167296","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mini Review on Synthetic Approaches to Thienamycin.","authors":"Aarif Latif Shaikh, Devidas B Patil, Vivek S Gaware, Sharda Gadale, Bhagyashree R Salunkhe, Bimal Krishna Banik","doi":"10.2174/0113895575465250260915111347","DOIUrl":"https://doi.org/10.2174/0113895575465250260915111347","url":null,"abstract":"<p><p>In this review, progress in the development and synthesis of thienamycin and carbapenem β-lactams is described. Thienamycin is one of the most prominent members of the carbapenem class of antibiotics, containing a fused β-lactam ring responsible for its antibacterial effect. Various synthetic methods reported for the preparation of thienamycin are discussed. Several approaches have been reported for generating optically active thienamycin, including intramolecular N-C4 cyclization, radical cyclization, and others. All of these methods are versatile and valuable for synthesizing precursors of important β-lactam antibiotics and other heterocycles. Several chiral approaches that form important intermediates for biologically active (-)- and (+)-thienamycin are captured here. The optically active β-keto ester, an essential intermediate for the preparation of thienamycin, is obtained via an enantioselective [3+2] cycloaddition reaction between a chiral nitrone and benzyl crotonate, a valuable synthetic pathway. Other promising pathways have also extended stereospecific control to key stereocenters in thienamycin. Numerous successful applications of these methods are expected in the near future for the synthesis of thienamycin and its analogs. This review focuses on the development of various new chemical entities based on thienamycin and its analogs for future development. A literature survey was carried out to understand overall trends in the synthesis of thienamycin and related drugs.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149167437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Extensive Review of Recent Progress In Kinase-targeting Antimalarial Drug Discovery.","authors":"Leena Siddiqui, Khalid Mohammed Khan, Rahman Shah Zaib Saleem","doi":"10.2174/0113895575502571260924050214","DOIUrl":"https://doi.org/10.2174/0113895575502571260924050214","url":null,"abstract":"<p><p>Malaria remains a major global health challenge, with the rise of drug-resistant Plasmodium falciparum strains necessitating the development of novel therapeutic strategies. Kinases, which regulate essential processes throughout the parasite life cycle, including invasion, egress, development, proliferation, gametogenesis, and transmission, have emerged as promising drug targets, leading to significant advances in kinase inhibitor development over the past five years. This review examines recent advances in kinase-targeted antimalarial drug discovery, with particular emphasis on inhibitor scaffolds, SARs, target selectivity, biological efficacy across multiple parasite life stages, and mechanisms of kinase inhibition. A literature search of PubMed and Google Scholar was conducted to identify studies published between 2019 and 2024. Studies reporting computational, biochemical, cellular, or in vivo evaluations of inhibitors targeting P. falciparum kinases were examined. Particular attention is given to inhibitors of calcium-dependent protein kinases, AGC kinases, including PKA, PKB, and PKG, CMGC kinases, phosphoinositide lipid kinases, NIMA-related kinases, aurora-related kinases, and orphan kinases. The integration of high-throughput screening, molecular docking, virtual screening, machine-learning approaches, and structure-guided optimization has accelerated the identification of lead compounds. Several inhibitors demonstrated nanomolar enzymatic or cellular potency, multistage antiplasmodial activity, and encouraging selectivity over human kinases. Nevertheless, challenges involving target validation, kinase selectivity, pharmacokinetic properties, toxicity, resistance liability, and translation from computational or biochemical activity to in vivo efficacy remain. Continued research integrating biological validation, selectivity profiling, and pharmacokinetic optimization is crucial for translating promising kinase inhibitors into innovative, effective, and durable antimalarial treatments capable of reducing the global burden of malaria.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149166226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thiazole-based Anticancer Agents: Synthetic Strategies, Molecular Mechanisms, Comparative Structure-activity Relationships, and Rational Design Perspectives.","authors":"Lovish Sharma, Ankur Thakur, Rohit Bhatia, Tapas Sharma, Naresh Kumar Rangra","doi":"10.2174/0113895575502363260928061156","DOIUrl":"https://doi.org/10.2174/0113895575502363260928061156","url":null,"abstract":"<p><p>Cancer continues to represent a major global health challenge, prompting the search for new therapeutic agents with improved efficacy and reduced toxicity. Among heterocyclic scaffolds, thiazole has attracted considerable attention in medicinal chemistry because of its structural versatility, synthetic accessibility, and ability to interact with multiple cancer-associated molecular targets. In recent years, extensive efforts have focused on developing thiazole-based derivatives with enhanced anticancer activity through structural modification and hybrid molecular design. This review critically examines recent progress in the synthesis and biological evaluation of thiazolecontaining anticancer agents, highlighting advances in synthetic methodologies, structure-activity relationships, molecular mechanisms, and future research opportunities. Different synthetic approaches, including conventional, microwave-assisted, multicomponent, and hybridization strategies, are discussed together with representative classes such as thiazolidine-2,4-dione, pyrazole, coumarin, quinoline, benzimidazole, thiosemicarbazide, pyrano-thiazole, natural product hybrids, and kinase-targeted derivatives. Analysis of the reported structure-activity relationships demonstrates that judicious modification of the thiazole scaffold, particularly through the incorporation of electron-donating or electron-withdrawing substituents, heteroaromatic moieties, halogens, and extended π-conjugated systems, can substantially improve cytotoxic potency, selectivity, and target affinity. Several derivatives have exhibited submicromolar or nanomolar antiproliferative activity against a broad spectrum of cancer cell lines by inducing apoptosis, promoting reactive oxygen species generation, disrupting mitochondrial function, arresting cellcycle progression, damaging DNA, and suppressing key oncogenic signalling pathways, including EGFR, VEGFR, PI3K/AKT, and MAPK. Finally, the major challenges associated with optimizing pharmacokinetic properties, overcoming drug resistance, and facilitating clinical translation are discussed, together with emerging directions for the rational design of next-generation thiazolebased anticancer therapeutics.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149166672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In silico Exploration of the Therapeutic Potential of Phytocannabinoids.","authors":"Hassan Nour, Nouh Mounadi, Samir Chtita","doi":"10.2174/0113895575510188260922092929","DOIUrl":"https://doi.org/10.2174/0113895575510188260922092929","url":null,"abstract":"<p><p>Plant-derived cannabinoids exhibit remarkable structural diversity and have attracted increasing attention as bioactive compounds. Recent in silico studies have explored how these compounds interact with molecular targets involved in neurodegenerative, metabolic, oncological, and viral diseases. This review summarizes the available data on molecular docking, molecular dynamics (MD), and ADMET analysis published from 2023 to 2026 for selected phytocannabinoids. Analysis of the reviewed publications suggests that compounds such as Δ9-THC, CBN, THCV, and THCA are predicted to bind to numerous proteins implicated in disease pathogenesis, including acetylcholinesterase, butyrylcholinesterase, EGFR, BRAF/TGF-β, α-amylase, and SARS-CoV-2 Mpro. However, the docking scores obtained by different computational protocols are not directly comparable. Similarly, stable MD trajectories and favorable ADMET predictions provide computational evidence but do not guarantee the biological efficacy and safety of the studied compounds. This review highlights the importance of integrating molecular docking, molecular dynamics, pharmacokinetic prediction, and experimental validation. It also identifies methodological gaps and proposes a stepwise experimental strategy to validate the most promising computational hypotheses.</p>","PeriodicalId":18548,"journal":{"name":"Mini reviews in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149168211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}