Future medicinal chemistry最新文献_第3页

"Sustainable synthesis and biological evaluation of novel benzo[4,5]imidazo[1,2-a]pyrimidine carboxamide derivatives". “新型苯并[4,5]咪唑[1,2-a]嘧啶甲酰胺衍生物的可持续合成及生物学评价”。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-10-01 Epub Date: 2026-09-21 DOI: 10.1080/17568919.2026.2732257

Bhaktiben R Bhatt, Kamalkishor Pandey, Sagar Patel, Tarosh Patel, Anupama Modi, Vaibhav D Bhatt, Aniket Shukla, Bharat C Dixit

{"title":"\"Sustainable synthesis and biological evaluation of novel benzo[4,5]imidazo[1,2-a]pyrimidine carboxamide derivatives\".","authors":"Bhaktiben R Bhatt, Kamalkishor Pandey, Sagar Patel, Tarosh Patel, Anupama Modi, Vaibhav D Bhatt, Aniket Shukla, Bharat C Dixit","doi":"10.1080/17568919.2026.2732257","DOIUrl":"10.1080/17568919.2026.2732257","url":null,"abstract":"Aim: To develop a sustainable synthetic protocol for novel imidazo[1,2-a]pyrimidine derivatives using an ionic liquid catalyst and evaluate their antimicrobial and anticancer potential.Materials and methods: Twenty imidazo[1,2-a]pyrimidine derivatives (KTI-1 to KTI-20) were synthesized using a recyclable diisopropylethylammonium heptanoate [DIPEA][C6COO] under solvent-free conditions. Antimicrobial activity, cytotoxicity against the KB-31 oral carcinoma cells, molecular docking, molecular dynamics simulations, and in silico Absorption, Distribution, Metabolism, Excretion, Toxicity and drug-likeness analyses were performed.Results: The optimized method afforded target compounds in 87 - 94% yields within 6 - 9 min. Selected compounds showed antimicrobial activity with minimum inhibitory concentration (MIC) values of 15.62 to 31.26 μg/mL, with KTI -2, KTI -13, and KTI -18 being the most active; KTI-2 showed the highest cytotoxicity (IC50 = 41.78 μg/mL). Molecular docking against 6SNU, 1T8I, 1IYL, and 6BHX revealed binding affinities (-10.3 to -6.5 kcal/mol), while molecular dynamics simulations confirmed stability. Key interactions involved Gly293, Lys288, Leu295, Ser291, Thr501, Tyr225, and Ile297. Analyses indicated Lipinski's compliance, human intestinal absorption of 87.54-90.58%, bioavailability of 0.55, favorable solubility and low predicted toxicity.Conclusion: The synthesized derivatives demonstrated promising antimicrobial and anticancer activities supported by computational studies and pharmacokinetics. However, selectivity toward normal cells was not evaluated, and further mechanistic and in vivo studies are required.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2697-2712"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13641610/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149012168","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}

引用次数: 0

Gramicidin S analogues as a pathway to overcome antimicrobial resistance. Gramicidin S类似物作为克服抗菌素耐药性的途径。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-10-01 Epub Date: 2026-09-25 DOI: 10.1080/17568919.2026.2736285

Tatiana S Shkuratova, Daria V Andreeva, Alexander S Tikhomirov, Andrey E Shchekotikhin

{"title":"Gramicidin S analogues as a pathway to overcome antimicrobial resistance.","authors":"Tatiana S Shkuratova, Daria V Andreeva, Alexander S Tikhomirov, Andrey E Shchekotikhin","doi":"10.1080/17568919.2026.2736285","DOIUrl":"10.1080/17568919.2026.2736285","url":null,"abstract":"The growing occurrence of antimicrobial resistance represents a major challenge to global healthcare and necessitates the development of novel therapeutic agents capable of overcoming multidrug-resistant (MDR) pathogens. Gramicidin S (GS), a cyclic decapeptide antibiotic has attracted renewed interest as a promising template for next-generation antimicrobial therapeutics. Its primary mechanism of action involves disruption of bacterial membranes, resulting in rapid bactericidal activity and a low propensity for resistance development. This review summarizes current knowledge on the activity of GS and its analogues against clinically relevant MDR bacteria. Despite antibiotic's long history of clinical use, resistance to GS remains limited. However, its broader therapeutic application is constrained by cytotoxicity, which has driven extensive efforts toward structural optimization. We discuss recent advances in the design of GS analogues, highlighting key structure-activity relationships involving cationic charge, hydrophobicity, amphipathicity and conformational flexibility. Strategies such as β-turn modification, incorporation of non-proteinogenic amino acids and machine learning-guided design have yielded derivatives with improved selectivity and reduced toxicity. These findings underscore the potential of GS as a versatile platform for developing novel peptide antibiotics to combat antimicrobial resistance.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2935-2951"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13652087/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149037542","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}

引用次数: 0

Recent advances of GPR40 agonists as potential anti-Alzheimer's agents. GPR40激动剂作为潜在抗阿尔茨海默病药物的最新进展。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-10-01 Epub Date: 2026-10-06 DOI: 10.1080/17568919.2026.2732260

Jefferson Muniz Alves da Silva, Arthur Eugen Kümmerle, Daniel Alencar Rodrigues, Maria Laura Bolognesi, Andrea Milelli, Lídia Moreira Lima, Pedro de Sena Murteira Pinheiro

{"title":"Recent advances of GPR40 agonists as potential anti-Alzheimer's agents.","authors":"Jefferson Muniz Alves da Silva, Arthur Eugen Kümmerle, Daniel Alencar Rodrigues, Maria Laura Bolognesi, Andrea Milelli, Lídia Moreira Lima, Pedro de Sena Murteira Pinheiro","doi":"10.1080/17568919.2026.2732260","DOIUrl":"10.1080/17568919.2026.2732260","url":null,"abstract":"Alzheimer's disease (AD) is a progressive and multifactorial neurodegenerative disorder involving metabolic dysfunction, neuroinflammation, mitochondrial impairment, synaptic failure, and neuronal loss. Although amyloid-beta deposition and neurofibrillary tangles composed of hyperphosphorylated tau remain central pathological hallmarks, interconnected mechanisms contribute to disease progression and limit the effectiveness of single-target therapies. Current small-molecule drugs mainly provide symptomatic relief, whereas recently approved monoclonal antibodies have broadened the therapeutic landscape but still show modest clinical benefits, high treatment costs, and relevant safety concerns. GPR40/FFAR1, a transmembrane lipid-sensing G protein-coupled receptor, has emerged as a promising target because its activation may modulate neurotrophic signaling, neurogenesis, inflammatory regulation, neuronal survival, mitochondrial protection, autophagy, and synaptic plasticity. Preclinical studies suggest that GPR40/FFAR1 activation improves cognitive performance and attenuates AD-related pathological events through CREB activation, increased neurotrophic factor expression, reduced oxidative stress, restoration of autophagic flux, and inhibition of neuroinflammatory pathways, including NLRP3 inflammasome signaling. This review discusses the biological basis, pharmacological evidence, and medicinal chemistry advances supporting GPR40/FFAR1 as a potential therapeutic target for AD, while highlighting translational challenges related to selectivity, brain penetration, long-term safety, and target engagement.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2953-2968"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13652090/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149106976","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}

引用次数: 0

Recent advances in the therapeutic potential of quinoline-piperazine hybrids. 喹啉-哌嗪杂化合物治疗潜力的最新进展。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-10-01 Epub Date: 2026-09-18 DOI: 10.1080/17568919.2026.2726192

Omkumar Prajapati, Om Sathavara, Unnati Barodia, Priya Sharma, Prashant Murumkar, M R Yadav

{"title":"Recent advances in the therapeutic potential of quinoline-piperazine hybrids.","authors":"Omkumar Prajapati, Om Sathavara, Unnati Barodia, Priya Sharma, Prashant Murumkar, M R Yadav","doi":"10.1080/17568919.2026.2726192","DOIUrl":"10.1080/17568919.2026.2726192","url":null,"abstract":"This review summarizes the therapeutic potential of quinoline-piperazine hybrid molecules having no spacer/linker in between highlighting their potential therapeutic applications in various diseases that include viral infections, tuberculosis, malaria, fungal infections, microbial diseases, cancer, inflammatory disorders, and diabetes. The C-2 position of the quinoline ring is most frequently explored site for piperazine substitution, in comparison, substitutions at the C-4 and C-7 positions have been moderately investigated, whereas C-3 substitution remains relatively less explored and structure activity relationships associated with these hybrids have been explored broadly identifying key factors that influence their biological efficacy. Additionally, the electronic nature of the functional groups (i.e. electron donating or withdrawing) significantly influences the biological activity of the resulting molecules. Pharmacokinetic properties of the most potent quinoline-piperazine hybrids have been discussed. This review gives an insight into the designing and optimization of quinoline-piperazine hybrids as promising therapeutic agents.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2731-2746"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13641433/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148988971","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}

引用次数: 0

Exploration of newly synthesized sulfonohydrazides as potential enzyme inhibitors: synthesis, characterization, and in silico studies. 新合成的磺酰肼作为潜在酶抑制剂的探索：合成、表征和硅研究。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-10-01 DOI: 10.1080/17568919.2026.2736313

Lubabah Abdul Karim, Amara Mumtaz, Syeda Abida Ejaz, Tariq Ismail, Abdul Mannan, Maria Siddique, Irum Shahzadi, Anam Shahzadi, Nighat Fatima

{"title":"Exploration of newly synthesized sulfonohydrazides as potential enzyme inhibitors: synthesis, characterization, and in silico studies.","authors":"Lubabah Abdul Karim, Amara Mumtaz, Syeda Abida Ejaz, Tariq Ismail, Abdul Mannan, Maria Siddique, Irum Shahzadi, Anam Shahzadi, Nighat Fatima","doi":"10.1080/17568919.2026.2736313","DOIUrl":"10.1080/17568919.2026.2736313","url":null,"abstract":"Aim: To synthesize novel sulfonohydrazide derivatives and evaluate their physicochemical and enzyme‑inhibitory profiles, together with the corresponding structure-activity relationships.Methods: A series of six hydrazide derivatives (NLs1-NLs6) was synthesized and subjected to comprehensive in vitro enzymatic evaluation against four critical targets: 15-Lipoxygenase (15-LOX), Carbonic anhydrase II (β-CA-II), Butyrylcholinesterase (BChE), and Acetylcholinesterase (AChE). Furthermore, to determine the stability and binding of the synthesized compounds, molecular dynamic simulations and molecular docking were performed.Results: Bromo- and fluoro-substituted NLs2 (IC50 = 0.29 ± 0.02 µM) and NLs3 (IC50 = 0.54 ± 0.01 µM) showed significant activity against AChE. Furthermore, compound NLs4 demonstrated significant cholinesterase inhibitory activities, i.e. AChE and BChE, although the inhibitory potential against AChE (IC50 = 0.72 ± 0.11 µM) was comparatively higher than that of BChE (IC50 = 0.65 ± 0.03 µM). MD trajectories of all three systems involving proteins and NLs3 indicate that AChE-NLs3 exhibit the highest level of overall structural stability, closely followed by LOX-NLs3 as both have a low RMSD amplitude and low residue variations.Conclusion: These findings identify several derivatives as promising multi-target lead compounds for the treatment of diseases driven by the dysregulation of lipid metabolism, cholinergic signaling, and carbonic anhydrase activity.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2829-2842"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13652063/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149106981","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}

引用次数: 0

Indole hybrids as promising anti-hepatocellular carcinoma agents: a comprehensive review of recent advances and therapeutic prospects. 吲哚复合物作为有前途的抗肝细胞癌药物：最新进展和治疗前景的综合综述。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-10-01 Epub Date: 2026-09-15 DOI: 10.1080/17568919.2026.2732261

Xiaoguang Jiang, Bentao Jia, Xiaotong Yang, Ling Qi, Xiuli Shi, Shasha Chen, Peifang Dai, Min Wang

{"title":"Indole hybrids as promising anti-hepatocellular carcinoma agents: a comprehensive review of recent advances and therapeutic prospects.","authors":"Xiaoguang Jiang, Bentao Jia, Xiaotong Yang, Ling Qi, Xiuli Shi, Shasha Chen, Peifang Dai, Min Wang","doi":"10.1080/17568919.2026.2732261","DOIUrl":"10.1080/17568919.2026.2732261","url":null,"abstract":"Hepatocellular carcinoma (HCC), the primary type of liver cancer, ranks among the leading causes of cancer-related deaths globally due to its high incidence and poor prognosis. Moreover, the high recurrence rate and acquired resistance to existing therapies further exacerbate the therapeutic challenges of HCC, underscoring the urgent need for novel and potent anti-HCC agents. Indole hybrids exhibit prominent advantages in HCC treatment by acting on multiple targets implicated in tumor progression, a feature that enables more comprehensive anticancer effects than single-target agents. Besides, indole hybrids may help mitigate drug resistance to conventional therapies, addressing a major clinical challenge. Their preliminary favorable safety performance, with minimal damage to normal liver tissues, warrants further investigation for therapeutic application. Moreover, preclinical studies have demonstrated their ability to inhibit HCC growth and metastasis, supporting their promise as novel candidates for HCC therapy. This review summarizes the current landscape of indole hybrids developed from 2021 to the present that exhibit anti-HCC potential, aiming to open new avenues for the discovery of novel anti-HCC candidates.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2917-2934"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13652062/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148967471","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}

引用次数: 0

Heterocyclic scaffolds targeting IDO1: progress in medicinal chemistry and clinical development. 靶向IDO1的杂环支架：药物化学和临床开发进展。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-09-30 DOI: 10.1080/17568919.2026.2741229

Ankush Kumar, Vishakha Sharma, Rajiv Patel, Rajwinder Kaur, Rohit Bhatia

{"title":"Heterocyclic scaffolds targeting IDO1: progress in medicinal chemistry and clinical development.","authors":"Ankush Kumar, Vishakha Sharma, Rajiv Patel, Rajwinder Kaur, Rohit Bhatia","doi":"10.1080/17568919.2026.2741229","DOIUrl":"https://doi.org/10.1080/17568919.2026.2741229","url":null,"abstract":"Aim: This review mainly aims to systematically compile and analyze recently developed indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors reported over the past 5 years, with emphasis on heterocyclic scaffold-based classification, structure-activity relationships (SAR), and therapeutic relevance.Methods: A comprehensive literature survey was conducted to identify IDO1 inhibitors, which were categorized based on their core heterocyclic scaffolds. Studies involving biological evaluation, SAR analysis, and molecular docking were critically assessed.Results: IDO1 inhibitors were classified into diverse scaffolds, including indoles, imidazoles, phenyl urea-benzimidazoles, azoles, imidazopyridines, benzofurans, quinolines, pyrimidines, erlotinib-based analogues, naphthoquinones, hydroxyamidine derivatives, quinazolines, and sulfonamide chromone-oxime analogues. Key SAR trends and biological activities were highlighted. Clinically investigated inhibitors such as indoximod, epacadostat, navoximod, LY3381916, linrodostat, and PF-06840003 were also evaluated for therapeutic outcomes.Conclusion: This review provides an updated overview of IDO1 inhibitor design and development, offering valuable insights into scaffold optimization and future directions for developing effective anticancer agents targeting tumor immunosuppression.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-15"},"PeriodicalIF":3.3,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149106997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Emerging antifungal compounds and strategies targeting Candida species: a mini-review of advances from 2010 to 2025. 新出现的抗真菌化合物和针对念珠菌的策略：从2010年到2025年的进展综述。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-09-30 DOI: 10.1080/17568919.2026.2736311

Marta Kłos, Monika Janeczko, Bartosz Mickiewicz, Paweł Kozyra, Konrad Kubiński

{"title":"Emerging antifungal compounds and strategies targeting Candida species: a mini-review of advances from 2010 to 2025.","authors":"Marta Kłos, Monika Janeczko, Bartosz Mickiewicz, Paweł Kozyra, Konrad Kubiński","doi":"10.1080/17568919.2026.2736311","DOIUrl":"https://doi.org/10.1080/17568919.2026.2736311","url":null,"abstract":"Introduction: The global rise of invasive and drug-resistant Candida infections has intensified the need for antifungal agents with novel mechanisms of action. Conventional classes of systemic drugs face limitations due to toxicity, pharmacokinetic constraints, and increasing fungi resistance, particularly among C. glabrata and C. auris. The aim of this review is to summarize the main drug candidates since 2010 in preclinical and clinical pipelines that target Candida spp. infections.Areas covered: This mini-review summarizes peer-reviewed studies from 2010 to 2025 investigating antifungal compounds and strategies targeting Candida spp. Data were compiled from several databases e.g. PubMed, PubChem, focusing on agents in laboratory, preclinical, and clinical phases that are not yet in routine use.Commentary: Promising antifungal agents are presented, including ibrexafungerp, fosmanogepix, and metallacarboranes. Some compounds demonstrate potent activity against multidrug-resistant Candida isolates and biofilms, with promising pharmacokinetic profiles and reduced toxicity in early studies. Post-2010 research has produced a robust antifungal pipeline with first-in-class and reformulated agents targeting Candida spp. Despite encouraging laboratory and early clinical findings, the efficacy and safety of these compounds must be confirmed in large randomized clinical trials before they can be incorporated into routine clinical practice.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-12"},"PeriodicalIF":3.3,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149080243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Advancing cancer drug discovery through the integration of machine learning and high-throughput screening. 通过整合机器学习和高通量筛选，推进癌症药物的发现。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-09-01 Epub Date: 2026-08-14 DOI: 10.1080/17568919.2026.2714025

Kamil Herbetko, Katarzyna Herbetko, Magdalena Mikołajek, Laura Wojdyło, Karolina Klasen, Marek Kulbacki, Julita Kulbacka

{"title":"Advancing cancer drug discovery through the integration of machine learning and high-throughput screening.","authors":"Kamil Herbetko, Katarzyna Herbetko, Magdalena Mikołajek, Laura Wojdyło, Karolina Klasen, Marek Kulbacki, Julita Kulbacka","doi":"10.1080/17568919.2026.2714025","DOIUrl":"10.1080/17568919.2026.2714025","url":null,"abstract":"Cancer drug discovery is a complex process that requires identifying compounds that selectively target malignant cells. While high-throughput screening (HTS) is essential for testing large libraries, it generates vast datasets that are difficult to interpret. Recently, the integration of artificial intelligence (AI), particularly deep learning (DL), has significantly accelerated drug candidate selection. This review highlights the synergy between AI and HTS, emphasizing DL techniques such as convolutional neural networks for bioactivity prediction, recurrent neural networks for de novo design, and reinforcement learning for property optimization. These methods streamline preclinical research by enabling rapid multi-omics analysis and prediction of drug-target interactions. However, challenges regarding data quality, model interpretability, and ethics persist. Emerging paradigms like Explainable AI and federated learning aim to enhance transparency and collaboration while safeguarding privacy. Ultimately, overcoming these barriers through AI-HTS integration holds transformative potential to reduce development costs and improve clinical outcomes for cancer patients.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2403-2424"},"PeriodicalIF":3.3,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148758260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

From design to functionality of ionic-liquid-related salts: DNA titration, antioxidants, and anticancer activities. 从离子液体相关盐的设计到功能：DNA滴定、抗氧化剂和抗癌活性。

IF 3.3 4区医学

Future medicinal chemistry Pub Date : 2026-09-01 Epub Date: 2026-08-05 DOI: 10.1080/17568919.2026.2714030

Salim Ali, Ming-Fa Hsieh, Zheng-Yuan Su, Mouslim Messali, Noureddine El Messaoudi, Shilpi Khurana, Imran Ali

{"title":"From design to functionality of ionic-liquid-related salts: DNA titration, antioxidants, and anticancer activities.","authors":"Salim Ali, Ming-Fa Hsieh, Zheng-Yuan Su, Mouslim Messali, Noureddine El Messaoudi, Shilpi Khurana, Imran Ali","doi":"10.1080/17568919.2026.2714030","DOIUrl":"10.1080/17568919.2026.2714030","url":null,"abstract":"Aims: To develop effective functional ionic-liquid-related salts (ILRSs) as future anticancer drugs.Materials and methods: Twelve imidazole-based ionic-liquid-related salts were synthesized and characterized by spectroscopic methods. These ILRSs were used to study the antioxidant and anticancer activities, DNA titration, modeling, and in-silico studies.Results: Among 12 ILRSs, ILRSs 5 and 4 indicated superior activities, showing higher scavenging percentages (70.7% and 65.5%) and lower IC50 values than the standard ascorbic acid. ILRSs 5 and 4 showed the most effective activities with MCF-7 cells, with viability values of 52.17% and 53.67% at 10 µM and IC50 values of 10.87 and 11.03 µM, respectively. DNA-binding studies showed moderate to strong interactions with Ct-DNA (binding constants: 104 to 105 M-1). The modeling studies of compounds A and B with DNA confirmed one hydrogen bond with -8.7 and -8.2 kcal/mol binding affinities.Conclusions: The reported ILRSs 5 and 4 showed good antioxidant and anticancer activities and may be used as future anticancer drugs.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2373-2387"},"PeriodicalIF":3.3,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148673355","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0