Mayara Aparecida Rocha Garcia, Mariana Bastos Dos Santos, Janaína de Cássia Orlandi Sardi, Ricardo André Zucato Bertani, Josy Goldoni Lazarini, Pedro Luiz Rosalen, Luis Octávio Regasini
{"title":"Synthesis, anti-biofilm and molecular docking of amino-substituted chalcones targeting <i>Staphylococcus aureus</i> sortase A.","authors":"Mayara Aparecida Rocha Garcia, Mariana Bastos Dos Santos, Janaína de Cássia Orlandi Sardi, Ricardo André Zucato Bertani, Josy Goldoni Lazarini, Pedro Luiz Rosalen, Luis Octávio Regasini","doi":"10.1080/17568919.2025.2546772","DOIUrl":"10.1080/17568919.2025.2546772","url":null,"abstract":"<p><p>Antibiotic resistance is an urgent global health challenge that requires the development of new antibacterial agents. In this study, 14 aminochalcones bearing electron-withdrawing groups were synthesized and evaluated for antibacterial activity. Chalcone <b>C5</b>, with an <i>ortho</i>-chlorine on ring B, demonstrated the most potent effect, notably against methicillin-susceptible and methicillin-resistant <i>Staphylococcus aureus</i> (MICs of 1.9 and 3.9 µg/mL, respectively), comparable to vancomycin. <b>C5</b> showed synergistic interaction with vancomycin, reducing its MIC tenfold. Time-kill assays confirmed C5's bactericidal action within 8 h, with no bacterial regrowth up to 12 h. <b>C5</b> also significantly inhibited bacterial adhesion to keratinocytes (HaCaT) and reduced biofilm formation and survival at both MIC and 10× MIC, showing effects comparable to vancomycin. <i>In silico,</i> ADMET predictions indicated favorable pharmacokinetic and safety profiles, including high intestinal absorption and lack of hERG inhibition or cytotoxicity. Molecular docking against <i>S. aureus</i> sortase A (SrtA) suggests strong interactions with key residues (Arg197, Glu105, Asn114), supporting the anti-adhesion activity. Furthermore, <i>in vivo</i> toxicity assessment using <i>Galleria mellonella</i> larvae showed minimal toxicity at 100× MIC. These findings support chalcone <b>C5</b> as a promising lead compound for the development of new antibacterial agents, particularly for combating <i>S. aureus</i> infections and biofilm-associated pathologies.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2009-2020"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12407658/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144872377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Tubulin inhibitors: an insight into new strategies to combat leukemia.","authors":"Sangeeta Verma, Pankaj Gupta, Rakesh Narang, Sukhbir Lal, Vikramjeet Singh","doi":"10.1080/17568919.2025.2546774","DOIUrl":"10.1080/17568919.2025.2546774","url":null,"abstract":"<p><p>Leukemia is a type of cancer that affects the blood and bone marrow and characterized by the uncontrolled production and accumulation of blood cells. According to the World Health Organization (WHO), leukemia is among the fifteen most commonly diagnosed cancers worldwide and the eleventh leading cause of mortality. Tyrosine kinase inhibitors are the first-line choice for the treatment of acute or chronic leukemia. However, mutations in tyrosine kinase proteins are the major cause of resistance. Therefore, the discovery of new targeted antileukemic molecules is essential for the treatment of leukemia. Amongst the various tyrosine kinase inhibitors, tubulin inhibitors displayed promising results in preventing the proliferation of cancer cells. Microtubule targeting agents (MTAs) bind with tubulin protein and affect their functionalities in leukemia cells. In this context, recently reported antileukemic tubulin inhibitors <i>viz.</i>, synthetic, natural, dual/multi-inhibitors, antibody-drug conjugates <i>etc</i>. have been summarized (2018 to present) in this manuscript. Structure activity relationship (SAR) analysis depicted that the presence of trimethoxy phenyl, chalcone, quinoline, and oxadiazole scaffolds improved the tubulin inhibitory activity against acute lymphoblastic leukemia. The present review also reported the recent patents and clinical trial data related to antileukemic tubulin inhibitors.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2043-2066"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12407855/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144872389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The most recent updates on the anticancer potential of fluoroquinolones: a mini review.","authors":"Asmaa E Kassab","doi":"10.1080/17568919.2025.2546771","DOIUrl":"10.1080/17568919.2025.2546771","url":null,"abstract":"<p><p>Fluoroquinolones (FQs), a class of broad-spectrum antibacterial drugs, have recently garnered significant interest as potential anticancer treatment options. This review highlights the updated landscape of FQs in oncology, emphasizing the most recent synthesized FQ derivatives with enhanced anticancer potency and selectivity, covering articles published in 2024 and 2025. Through mechanisms such as topoisomerase I/II inhibition, cell cycle arrest, apoptosis induction, and the enhancement of RNA interference <i>via</i> TRBP binding, a variety of FQ-based scaffolds have shown substantial antiproliferative activity against a wide panel of cancer cell lines. Strategic alterations at positions C-1, C-3, C-6, C-7, and C-8 of the FQ core have a major impact on cytotoxic capability and target selectivity, according to structure-activity relationship (SAR) studies. <b>FQ12</b> was the most effective of the reviewed FQ derivatives, especially against ovarian cancer cells. It also demonstrated synergistic effects with cisplatin against cisplatin-resistant A2780 cells, with negligible damage to normal cells. These results encourage more preclinical research on FQs and efforts to repurpose drugs, supporting their promise as a promising scaffold for the development of targeted, multi-mechanistic anticancer drug candidates.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2067-2078"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12407643/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144834773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Asif Ahmad, Uzma Salar, Musa Özil, Nimet Baltaş, Syeda Sumayya Tariq, Zaheer Ul-Haq, Khalid Mohammed Khan, Farzana Shaheen
{"title":"Piperonal-derived Schiff base molecules as potential multi-target therapeutic agents against Alzheimer's and diabetes.","authors":"Asif Ahmad, Uzma Salar, Musa Özil, Nimet Baltaş, Syeda Sumayya Tariq, Zaheer Ul-Haq, Khalid Mohammed Khan, Farzana Shaheen","doi":"10.1080/17568919.2025.2549677","DOIUrl":"10.1080/17568919.2025.2549677","url":null,"abstract":"<p><strong>Background: </strong>The dual burden of diabetes and Alzheimer's highlights the urgent need for multifunctional therapeutic agents. This study explores piperonal-derived Schiff base derivatives as potential dual-action enzyme inhibitors against <i>α</i>-amylase (AA), <i>α</i>-glucosidase (AG), acetylcholinesterase (AChE), and butyrylcholinesterase (BChE), offers a promising strategy for managing both conditions.</p><p><strong>Methods: </strong>Schiff base derivatives of piperonal (heliotropin) were synthesized, structurally characterized, and explored against established drug targets of diabetes mellitus (DM) and Alzheimer's disease (AD).</p><p><strong>Results: </strong>Compounds <b>7</b> (IC<sub>50</sub> = 5.73 ± 0.01; 3.52 ± 0.02 <i>µ</i>M) and <b>17</b> (IC<sub>50</sub> = 10.91 ± 0.02; 7.38 ± 0.02 <i>µ</i>M) showed potent inhibitory effects against AG and AA enzymes, in comparison to acarbose (IC<sub>50</sub> = 14.98 ± 0.02 <i>µ</i>M; 14.64 ± 0.02 <i>µ</i>M). However, analogs <b>7</b>, <b>9</b>, <b>10</b>, <b>14</b>, and <b>15</b>, compounds <b>7</b> (IC<sub>50</sub> = 2.92 ± 0.02; 3.34 ± 0.02 <i>µ</i>M) and <b>9</b> (IC<sub>50</sub> = 8.16 ± 0.03; 7.19 ± 0.03 <i>µ</i>M) showed remarkable inhibitory results against AChE and BChE, respectively, compared to standard donepezil chloride (IC<sub>50</sub> = 37.89 ± 0.02 <i>µ</i>M; 41.56 ± 0.03 <i>µ</i>M). Comprehensive kinetic analyses and molecular docking supported findings by <i>in</i> <i>vitro</i> studies. Synthesized derivatives were also checked for their antioxidant potential and demonstrated significant activity.</p><p><strong>Conclusion: </strong>These complementary studies highlight several hit candidates for further development as therapeutic agents against DM and AD.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":"17 16","pages":"1959-1975"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12408053/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144949260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Recent advances in small molecules targeting the METTL3.","authors":"Feifei Wu, Lei Yu, Shilin Xu","doi":"10.1080/17568919.2025.2546781","DOIUrl":"https://doi.org/10.1080/17568919.2025.2546781","url":null,"abstract":"<p><p><i>N</i><sup>6</sup>-methyladenosine (m<sup>6</sup>A) is the most prevalent internal modification of eukaryotic mRNA, playing a crucial role in the regulation of gene expression. Methyltransferase-like 3 (METTL3), a key catalytic component of the m<sup>6</sup>A methyltransferase complex, is primarily responsible for the deposition of m<sup>6</sup>A on target RNA. Recent studies have revealed that METTL3 contributes to diverse pathological processes, particularly tumorigenesis, through both m<sup>6</sup>A-dependent and independent mechanisms. As a result, METTL3 has attracted increasing interest as a potential therapeutic target across various cancer types. This review summarizes recent advances in the discovery of small molecules targeting METTL3, including substrate-competitive inhibitors, allosteric inhibitors, and proteolysis-targeting chimeras (PROTACs). It also discusses the strategies in their discovery, the associated structural features, and the remaining challenges and future directions in this field. Overall, these efforts provide valuable insights into the design and discovery of METTL3-targeted therapeutics with potential clinical applications.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":"17 15","pages":"1933-1944"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12380225/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144949317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Recent advances in ASCT2 inhibitors: ligand design and therapeutic applications.","authors":"Li'ao Zhang, Guangyue Gong, Yao Xu, Qijian Zhang, Zhiyu Li, Jinlei Bian","doi":"10.1080/17568919.2025.2546777","DOIUrl":"10.1080/17568919.2025.2546777","url":null,"abstract":"<p><p>\"Glutamine addiction\" is a hallmark metabolic feature of many cancer cells. Driven by the \"Warburg effect,\" tumor cells exhibit an increased reliance on glutamine uptake and metabolism to sustain rapid proliferation and survival. As such, precise modulation of glutamine metabolic pathways has emerged as a promising strategy for cancer therapy. Alanine - serine - cysteine transporter 2 (ASCT2), a key glutamine transporter, is frequently overexpressed in a variety of cancer cells, facilitating elevated glutamine influx to meet the metabolic demands of malignant cells. Accordingly, pharmacological inhibition of ASCT2 represents an attractive approach to reduce intracellular glutamine availability and suppress tumor cell growth. This review provides a comprehensive overview of ASCT2, including its structural and functional characteristics, recent progress in small-molecule inhibitor development, and the potential for future therapeutic applications.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1919-1932"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12380218/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144872376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ewa Burchacka, Paweł Pięta, Katarzyna Pstrowska, Agnieszka Korzenowska-Kowal, Gabriela Cieniuch, Michał Jewgiński
{"title":"Novel strategies for inhibiting SufA protease: the role of ester substituents and biological properties.","authors":"Ewa Burchacka, Paweł Pięta, Katarzyna Pstrowska, Agnieszka Korzenowska-Kowal, Gabriela Cieniuch, Michał Jewgiński","doi":"10.1080/17568919.2025.2545173","DOIUrl":"https://doi.org/10.1080/17568919.2025.2545173","url":null,"abstract":"<p><strong>Aims: </strong>This study aims to develop novel antibacterial agents by targeting SufA protease, a key virulence factor in Finegoldia magna, using 1-aminoalkylphosphonate (1-AAP) diaryl esters as inhibitors.</p><p><strong>Materials & methods: </strong>Structural optimization of a reference inhibitor, Cbz-6-AmNpthP(OC₆H₅)₂, was performed by introducing substituents at the para position of phenyl rings: -SCH₃ (<b>8a</b>), -OCH₃ (<b>8b</b>), and -COOCH₃ (<b>8c</b>). Enzymatic assays, molecular modeling, antibacterial activity screening, and CD spectroscopy were utilized to evaluate inhibitory potency, binding interactions, functional effects, and DNA interaction.</p><p><strong>Results: </strong>Compound <b>8a</b> demonstrated moderate SufA inhibition (k₂/K<sub>i</sub> = 1500 M<sup>- 1</sup> s<sup>- 1</sup>), supported by molecular modeling that showed stable binding via hydrogen bonding and π-π stacking. It also protected host defense molecules (fibrinogen, LL-37) and exhibited broad-spectrum antibacterial activity (IC₅₀ = 0.02 µM against S. marcescens and F. magna). Compound 8c, despite weak SufA inhibition, displayed potent antibacterial activity (IC₅₀ < 0.01 µM), surpassing gentamicin.</p><p><strong>Conclusions: </strong>1-AAP derivatives, particularly 8a and 8c, exhibit promising antibacterial properties. These findings validate SufA as a therapeutic target and support further development of peptide-based inhibitors to enhance efficacy and selectivity.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":"17 15","pages":"1827-1837"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12380226/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144949292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Discovery of novel SIRT2 inhibitors with anti-NSCLC activity through multi-virtual screening and biological evaluation.","authors":"Lingyan Zhu, Kewu Wang, Chaoqun Li, Guoping Sun","doi":"10.1080/17568919.2025.2542712","DOIUrl":"10.1080/17568919.2025.2542712","url":null,"abstract":"<p><strong>Aim: </strong>Identify novel SIRT2 inhibitors for treating non-small cell lung cancer (NSCLC).</p><p><strong>Materials and methods: </strong>A hierarchical virtual screening strategy (combining ligand- and receptor-based pharmacophore modeling with molecular docking) screened a 203,415-compound library. Identified candidates were tested for SIRT2 inhibition using a fluorogenic assay (AcIQF). Anti-tumor effects (proliferation, apoptosis, migration, invasion) were assessed in high-SIRT2-expressing H441 NSCLC cells. Target engagement was confirmed via Western blot (WB) analysis of SIRT2 substrate acetylation. In vivo efficacy was evaluated using H441 xenograft models in nude mice.</p><p><strong>Results and conclusion: </strong>Screening yielded 20 candidate SIRT2 inhibitors. Compound 7 was the most potent inhibitor. Mechanistically, Compound 7 dose-dependently increased acetylation of α-tubulin (a key SIRT2 substrate) in H441 cells, confirming direct target modulation. Cellular assays demonstrated that Compound 7 significantly inhibited H441 cell proliferation, induced apoptosis, and suppressed migration and invasion. Critically, Compound 7 also markedly inhibited tumor growth in H441 xenograft mouse models. These integrated results, spanning virtual screening to in vivo validation, identify Compound 7 as a promising lead compound. The study establishes a solid foundation for developing novel SIRT2 inhibitors as both chemical probes and potential therapeutics for SIRT2-driven NSCLC.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1839-1847"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12380212/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144783880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Priyanka Mohanty, Shikha Thakur, Madhav S Jadhav, Rajdeep Chowdhury, Atish T Paul, Hemant R Jadhav
{"title":"Histone demethylase inhibitors: developmental insights and current status.","authors":"Priyanka Mohanty, Shikha Thakur, Madhav S Jadhav, Rajdeep Chowdhury, Atish T Paul, Hemant R Jadhav","doi":"10.1080/17568919.2025.2545168","DOIUrl":"10.1080/17568919.2025.2545168","url":null,"abstract":"<p><p>The discovery of histone demethylases (HDMs) has greatly advanced our epigenetic understanding, particularly their role in post-translational modifications of histones. HDMs regulate cellular functions, such as X chromosome inactivation, differentiation, cell-based aging, and deoxyribonucleic acid (DNA) damage repair. Although crucial for regulating genetic expression, post-translational modifications have been implicated in developing several diseases. The discovery and development of inhibitors targeting HDMs have emerged as an active and rapidly expanding research field over the last few years. This review attempts to collate the available information on different isoforms of HDMs, substrate selectivity, and involvement in various biological functions. Also, the existing as well as emerging HDM inhibitors, especially inhibitors of histone lysine (K) demethylase 1 (KDM1) and the jumonji-C (JmjC) family demethylases (KDM 2-8), are reported along with analysis on insights for the future development of HDM inhibitors.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1867-1897"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12380223/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144872374","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The role of descriptors extracted from ligand-target interaction to improve conventional QSAR model performance in the realm of angiogenesis receptor modulation to fight cancer.","authors":"Mohammadreza Torabi, Soroush Sardari, Horacio Pérez-Sánchez, Fahimeh Ghasemi","doi":"10.1080/17568919.2025.2545166","DOIUrl":"10.1080/17568919.2025.2545166","url":null,"abstract":"<p><strong>Aims: </strong>This study aims to develop a receptor-dependent 4D-QSAR model to overcome key limitations of traditional QSAR, including its dependency on molecular alignment and poor performance with small datasets, by integrating ligand - target interaction information.</p><p><strong>Materials & methods: </strong>Angiogenesis-related receptors, including VEGFR2, FGFR1-4, EGFR, PDGFR, RET, and HGFR (MET) were chosen based on the biological relevance in cancer. Ligand datasets with known IC₅₀ values were extracted from PubChem. One hundred docked conformers per ligand were generated using AutoDock. Protein - ligand interaction fingerprints were computed and encoded as 4D-descriptors. After evaluation via multiple classification algorithms, Random Forest was selected for model construction.</p><p><strong>Results: </strong>The results shown that the proposed model outperformed traditional 2D-QSAR approaches across all targets. Accuracy exceeded 70% in most datasets, including those with fewer than 30 compounds. Besides, the model performance was significantly improved via using all conformers versus using a single best pose. The model demonstrated robust predictive power across varying receptor classes under consistent assay conditions.</p><p><strong>Conclusions: </strong>The proposed receptor-dependent 4D-QSAR model provides enhanced accuracy and generalizability for small, diverse datasets. Its integration of LTI-derived descriptors makes it a valuable tool for early-stage lead optimization and supports rational multi-target drug design in oncology.</p>","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1815-1826"},"PeriodicalIF":3.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12380209/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144872388","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}