Future medicinal chemistry最新文献

Synthesis and biological evaluation of furan-1,3,4-oxadiazole as antitubercular, antibacterial, and antioxidant agents. 呋喃-1,3,4-恶二唑抗结核、抗菌、抗氧化的合成及生物学评价。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-16 DOI: 10.1080/17568919.2025.2570972

Asha Ganesh Suryawanshi, Chandni Pathak, Pratik Khona, Milind Janrao Umekar, Uma Dhiraj Kabra

{"title":"Synthesis and biological evaluation of furan-1,3,4-oxadiazole as antitubercular, antibacterial, and antioxidant agents.","authors":"Asha Ganesh Suryawanshi, Chandni Pathak, Pratik Khona, Milind Janrao Umekar, Uma Dhiraj Kabra","doi":"10.1080/17568919.2025.2570972","DOIUrl":"https://doi.org/10.1080/17568919.2025.2570972","url":null,"abstract":"Aim: With the emergence of extensively drug-resistant (XDR) and multidrug-resistant (MDR), tuberculosis (TB) continues to be a major global health concern. This study aims to synthesize and evaluate a new series of furan-1,3,4-oxadiazole hybrids for their multitarget pharmacological potential, including antitubercular, antibacterial, and antioxidant activities.Materials and methods: A one-pot cyclization approach was used to synthesize furan-1,3,4-oxadiazole derivatives. Structural characterization was performed using IR, NMR, MS, and elemental analyses. Antitubercular activity was evaluated against Mycobacterium tuberculosis H37Rv using the alamar blue assay. Antibacterial activity was tested against Staphylococcus aureus and Escherichia coli, and antioxidant potential was assessed via the DPPH free radical scavenging method. In silico studies evaluated binding affinity and stability with the InhA enzyme to elucidate the potential mechanism of action.Results and discussion: Among the synthesized compounds, 2l emerged as a promising lead, showing potent antitubercular activity (MIC 3.13 µg/mL), moderate antibacterial effect (MIC 15 µg/mL), and strong antioxidant activity (IC50 < 5 µg/mL). Docking and molecular dynamics simulations confirmed its stable binding to InhA via key interactions. The correlation between biological and computational results underscores the role of electron-withdrawing groups and aromaticity, establishing furan - oxadiazole hybrids as broad-spectrum candidates for further development.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-16"},"PeriodicalIF":3.4,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145299334","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

Aza-peptide aldehydes and ketones: synthesis and evaluation as human 20S proteasome inhibitors. 偶氮肽醛和酮：作为人20S蛋白酶体抑制剂的合成和评价。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-16 DOI: 10.1080/17568919.2025.2561542

Thomas S Corrigan, Sarah E Border, Leilani M Lotti Diaz, Kayla Q Kasper, Abigail M Noonchester, Rasmiah Amer, Kayla S Kucway, Michael Fleisher, Joseph P Fernandez, Alex R Lovins, Ana K Serrano, Conor R Caffrey, Anthony J O'Donoghue, Don M Benson, Christopher M Hadad, Özlem Doğan Ekici

{"title":"Aza-peptide aldehydes and ketones: synthesis and evaluation as human 20S proteasome inhibitors.","authors":"Thomas S Corrigan, Sarah E Border, Leilani M Lotti Diaz, Kayla Q Kasper, Abigail M Noonchester, Rasmiah Amer, Kayla S Kucway, Michael Fleisher, Joseph P Fernandez, Alex R Lovins, Ana K Serrano, Conor R Caffrey, Anthony J O'Donoghue, Don M Benson, Christopher M Hadad, Özlem Doğan Ekici","doi":"10.1080/17568919.2025.2561542","DOIUrl":"https://doi.org/10.1080/17568919.2025.2561542","url":null,"abstract":"Aims: Aza-peptide aldehydes and ketones were developed as a new class of peptidyl analogues to inhibit the human constitutive (c)20S proteasome as alternative therapeutics to treat multiple myeloma (MM).Material and methods: Eleven new aza-peptide aldehydes and ketones were designed based on their preference to bind at the ß5 catalytic subunit of c20S proteasome with benzyloxycarbonyl(Cbz)-Leu-Leu-Leu (MG132-like) and morpholinyl(Mp)-Homophenylalanyl(HPh)-Leu-Phe-Leu (Carfilzomib-like) sequences, synthesized, structurally characterized and evaluated for their inhibitory potency in competitive kinetic assays in vitro. Additionally, cell viability assays and molecular modeling experiments were designed and performed in support.Results: Aza-peptide aldehydes and ketones generated inhibitory activity with IC50 values in the µM range when tested at the ß5 catalytic subunit of the human c20S proteasome. Compound 1 was the most potent compound with an IC50 value of 2.3 ± 1.5 µM. When tested for concentration-dependent killing of three multiple myeloma, one leukemic and two normal natural killer (NK) cell lines, two compounds generated mid-µM EC50 values only for the cancer cells after 48 h.Conclusions: Overall, aza-peptide aldehydes and ketones are a new class of selective human c20S proteasome inhibitors with the potential for further development as alternative therapeutics for multiple myeloma.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-14"},"PeriodicalIF":3.4,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145299667","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

"Spiro-pyrrolizidine-benzyloxy hybrid as synergistic partner to doxorubicin cardio-safe breast cancer chemotherapy". “螺-吡咯利西汀-苄氧基杂合物作为阿霉素心脏安全乳腺癌化疗的增效伙伴”。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-11 DOI: 10.1080/17568919.2025.2570968

Uthirapathi Rajapandiyan, M Raj Kumar, H Manikandan, K Sivakumar

{"title":"\"Spiro-pyrrolizidine-benzyloxy hybrid as synergistic partner to doxorubicin cardio-safe breast cancer chemotherapy\".","authors":"Uthirapathi Rajapandiyan, M Raj Kumar, H Manikandan, K Sivakumar","doi":"10.1080/17568919.2025.2570968","DOIUrl":"https://doi.org/10.1080/17568919.2025.2570968","url":null,"abstract":"Purpose of objective: This study aims to develop novel spiro-pyrrolizidine-benzyloxy hybrids (RP1, RP2, and RP3) to reduce the dosage and mitigate the side effects of doxorubicin (DOX) while harnessing potential synergistic effects for enhanced anticancer efficacy.Methods: Spiro-pyrrolizidine-benzyloxy hybrids (RP1, RP2, and RP3) were synthesized using isatin, L-proline, and sub-chalcone. The anticancer potential of these compounds was evaluated against MDA-MB-231 breast cancer cells. Based on superior efficacy, RP1 was selected and compounded with doxorubicin in different ratios. The anticancer efficacy of these compounded formulations was assessed through cell viability assays and IC50 values.Results: Among the synthesized hybrids, RP1 exhibited the highest anticancer efficacy against MDA-MB-231 cells. When RP1 was combined with doxorubicin, the combination showed reduced cell viability, with the most effective ratio being 23.50 µM (20:80) (RP1: dox), followed by 11.22 µM (50:50) and 8.82 µM (80:20). The compounded formulation resulted in a lower IC50 value compared to doxorubicin alone, indicating enhanced efficacy.Conclusions: Compounding RP1 with doxorubicin effectively enhances anticancer activity while potentially reducing the side effects associated with doxorubicin's quinone-hydroquinone moiety. The optimized formulation (80:20) presents a promising approach for improving breast cancer treatment outcomes.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-17"},"PeriodicalIF":3.4,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145274262","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

New thiosemicarbazones: synthesis, structural characterization, in vitro, and in silico evaluation of antiproliferative effects. 新型硫代氨基脲：合成、结构表征、体外和抗增殖作用的硅评价。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-10 DOI: 10.1080/17568919.2025.2570969

Hanife Ardahanli, Yavuz Derіn, Raşit Fikret Yilmaz, Haşim Gül, Mustafa Sertçelіk, Ahmet Tutar

{"title":"New thiosemicarbazones: synthesis, structural characterization, in vitro, and in silico evaluation of antiproliferative effects.","authors":"Hanife Ardahanli, Yavuz Derіn, Raşit Fikret Yilmaz, Haşim Gül, Mustafa Sertçelіk, Ahmet Tutar","doi":"10.1080/17568919.2025.2570969","DOIUrl":"https://doi.org/10.1080/17568919.2025.2570969","url":null,"abstract":"Aims: To design, synthesize, and characterize N-(4-bromophenyl)-2-(substituted fluorobenzylidene)hydrazine-1-carbothioamides (II-IV) and evaluate their in vitro cytotoxicity against DLD-1 and MDA-MB-231 cells, supported by molecular docking.Materials & methods: Compounds were obtained by condensations of substituted fluorobenzaldehydes with N-(4-bromophenyl)hydrazinecarbothioamide and characterized by NMR, FTIR, and MS. DLD-1 and MDA-MB-231 cells were exposed to 50-1600 µg/mL for 24 h; viability was measured using a commercial colorimetric assay. Statistics used one-way ANOVA with post hoc tests. Blind docking was performed with CB-Dock2 and interactions inspected in Discovery Studio.Results: All compounds decreased viability in a concentration-dependent manner. In MDA-MB-231, Compounds I, II, and IV showed significant effects (ANOVA p < 0.001). In DLD-1, Compound IV reached p ≤ 0.01 and Compounds I-II p < 0.001; the IC50 of Compound I in DLD-1 was 1383.2 µg/mL. Docking suggested favorable binding poses stabilized by hydrogen bonding and hydrophobic/halogen interactions at key residues.Conclusions: The 4-bromophenyl thiosemicarbazone/Schiff-base scaffold exhibits measurable antiproliferative activity with substitution-dependent trends supported by docking. These findings warrant structure optimization to enhance potency and selectivity and motivate follow-up mechanistic assays. (Not a clinical trial; CONSORT not applicable.).","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-8"},"PeriodicalIF":3.4,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145257962","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

Synthesis and evaluation of anticancer and anti-invasive properties of 3-aminowithaferin A and its imine congeners. 3-氨基糖苷A及其亚胺类同系物的合成及抗癌抗侵性评价。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-10 DOI: 10.1080/17568919.2025.2570971

Shabir Ahmad Mir, Tanzeeba Amin, Gulzar Hussain, Khalid Bashir Mir, Gursimar Kaur, Sameera Firdous, Anindya Goswami, Syed Khalid Yousuf

{"title":"Synthesis and evaluation of anticancer and anti-invasive properties of 3-aminowithaferin A and its imine congeners.","authors":"Shabir Ahmad Mir, Tanzeeba Amin, Gulzar Hussain, Khalid Bashir Mir, Gursimar Kaur, Sameera Firdous, Anindya Goswami, Syed Khalid Yousuf","doi":"10.1080/17568919.2025.2570971","DOIUrl":"https://doi.org/10.1080/17568919.2025.2570971","url":null,"abstract":"Aim: Synthesisof 3-aminowithaferin A and its imine congeners to identify promising lead molecules for future development as anti-cancer agents.Materials and methods: 3-Aminowithaferin A was synthesized through aza-Michael addition using liquid ammonia as a nucleophile. In order to obtain imine congeners various aldehydes were allowed to undergo addition-elimination with 3-aminowithaferin A. All the newly synthesized compounds were screened for their cytotoxicity against eight cancers and one normal cell line using MTT assay.Results and conclusion: One of the imine analogs, referred to as compound 13, exhibited significant antiproliferative and anti-metastatic properties across various cell lines, particularly in triple-negative breast cancer lines, with an IC50 value ranging from 507 nM to 2.475 µM. Compound 13 effectively inhibited the formation of invadopodia and filopodia, underscoring its anti-invasive properties. Additionally, immunoblotting studies demonstrated a consistent decrease in the expression of various epithelial-to-mesenchymal transition (EMT) markers in the presence of compound 13, further confirming its anti-metastatic properties.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-12"},"PeriodicalIF":3.4,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145274230","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

Recent advances in the design and development of small-molecule MMP-2 inhibitors. 小分子MMP-2抑制剂设计与开发的最新进展。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-09 DOI: 10.1080/17568919.2025.2570970

Ishita Biswas, Jigme Sangay Dorjay Tamang, Subha Mondal, Suvankar Banerjee, Balaram Ghosh, Nilanjan Adhikari

{"title":"Recent advances in the design and development of small-molecule MMP-2 inhibitors.","authors":"Ishita Biswas, Jigme Sangay Dorjay Tamang, Subha Mondal, Suvankar Banerjee, Balaram Ghosh, Nilanjan Adhikari","doi":"10.1080/17568919.2025.2570970","DOIUrl":"https://doi.org/10.1080/17568919.2025.2570970","url":null,"abstract":"MMP-2 is crucial for ECM remodeling and embryonic development. MMP-2 is a key biomolecular target for its strong association with cancer progression, metastasis, and angiogenesis. Again, the implication of MMP-2 in other diseases is well-established. Though several MMPIs failed after extensive clinical studies due to a lack of selectivity, poor pharmacokinetics, and dose-related toxicities, there is still a huge opportunity to develop specific MMP-2 inhibitors to battle against such life-threatening diseases as cardiovascular diseases, diabetes, renal diseases, and inflammatory diseases. Here, the development of small-molecule MMP-2 inhibitors for the last five years, comprising various ZBGs and diverse scaffolds, as well as their structural information along with their in-depth biological implications in cancers and other diseases, has been discussed in detail. This study may reinforce the importance of potential and selective MMP-2 inhibition as a therapeutic approach, paving the way for future research into optimizing small-molecule MMP-2 inhibitors for clinical applications. As the development of these MMP-2 inhibitors advances, further in vivo studies and structure-activity relationship optimizations will be essential to translate these promising results into viable therapeutic options for several cancers and other life-threatening diseases.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-21"},"PeriodicalIF":3.4,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145257917","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

Consecutive double chiral-switches strategy. ADHD methylphenidate drugs: from two racemates via racemate to enantiomer. 连续双手性开关策略。ADHD哌甲酯药物：从两个外消旋体到外消旋体。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-09 DOI: 10.1080/17568919.2025.2561463

Israel Agranat, Ilaria D'Acquarica

{"title":"Consecutive double chiral-switches strategy. ADHD methylphenidate drugs: from two racemates via racemate to enantiomer.","authors":"Israel Agranat, Ilaria D'Acquarica","doi":"10.1080/17568919.2025.2561463","DOIUrl":"https://doi.org/10.1080/17568919.2025.2561463","url":null,"abstract":"The Perspective presents the strategy of double chiral switches of drugs, illustrating the scenario of consecutive double chiral switches of methylphenidate. The two chirality centers of methylphenidate hydrochloride give rise to four stereoisomers grouped into two racemates, two enantiomer pairs: [(αR,2S)/(αS,2R)] (racemate a) and [(αR,2R)/(αS,2S)] (racemate b). A detailed analysis of the development, drug-regulatory approvals and the corresponding patents and trademarks of methylphenidate drugs indicated the following double chiral switches: (±)-[(αR,2R)/(αS,2S)]-methylphenidate HCl + (±)-[(αR,2S)/(αS,2R)]-methylphenidate HCl (Centedrin)→(±)-[(αR,2R)/(αS,2S)]-methylphenidate HCl (Ritalin)→(+)-(αR,2R)-methylphenidate HCl (Focalin). The analysis showed that the Food and Drug Administration approval of Ritalin in 1955 represented the first chiral switch of the mixture of two racemates to the single racemate b. In 2001, Ritalin underwent a second chiral switch to the single-enantiomer Focalin. Ritalin and Focalin developed into successful Attention-Deficit/Hyperactivity Disorder (ADHD) drugs. Notably, the single-enantiomer drug Focalin has not driven away the racemate Ritalin from ADHD markets. The notations of the active ingredients of Ritalin (methylphenidate hydrochloride) and of Focalin (dexmethylphenidate hydrochloride) are stereochemically flawed and the designations of the stereodescriptors of relative configurations erythro and threo are obsolete. The Perspective calls for correct notations of methylphenidate drugs and for future applications of the double chiral-switches strategy.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-18"},"PeriodicalIF":3.4,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145250607","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

Zinc and copper metallodrugs: a 20-year perspective on therapeutic strategies and future directions. 锌和铜金属药物：20年的治疗策略和未来方向。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-05 DOI: 10.1080/17568919.2025.2570967

Carla Peron, Sidnei Moura

{"title":"Zinc and copper metallodrugs: a 20-year perspective on therapeutic strategies and future directions.","authors":"Carla Peron, Sidnei Moura","doi":"10.1080/17568919.2025.2570967","DOIUrl":"https://doi.org/10.1080/17568919.2025.2570967","url":null,"abstract":"This review explores the use of metallodrugs, compounds formed by coordinating metals with organic molecules, as a promising strategy to enhance therapeutic efficacy and address the limitations of conventional drugs. Essential metals, such as copper and zinc, play critical biological roles and can impart unique pharmacological properties, including improved solubility, bioactivity, and selectivity, while potentially reducing toxicity. Despite these advantages, modeling and characterizing metallodrugs remains challenging due to their variable oxidation states and diverse coordination geometries. Advanced techniques, such as NMR spectroscopy, X-ray crystallography, and mass spectrometry, are crucial for elucidating their structure and function. The future development of these drugs relies on refining these methodologies and implementing innovative delivery strategies, like metal-organic frameworks (MOFs), to create safer and more effective therapies. By strategically designing metal-ligand interactions, metallodrugs can achieve targeted bioactivity and overcome resistance mechanisms, positioning them as next-generation therapeutics with the potential to transform treatments in oncology, infectious diseases, and beyond.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"1-14"},"PeriodicalIF":3.4,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145232092","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

Identification of chrysin derivatives anticancer potential in MCF7 cells: biological insights and in silico evaluation. 鉴定菊花素衍生物在MCF7细胞中的抗癌潜力：生物学见解和计算机评价。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-01 Epub Date: 2025-09-17 DOI: 10.1080/17568919.2025.2559569

Sabahat Abdullah, Asia Naz Awan, Mahwish Akhtar, Kainat Ahmed, Omair Anwar Mohiuddin

{"title":"Identification of chrysin derivatives anticancer potential in MCF7 cells: biological insights and in silico evaluation.","authors":"Sabahat Abdullah, Asia Naz Awan, Mahwish Akhtar, Kainat Ahmed, Omair Anwar Mohiuddin","doi":"10.1080/17568919.2025.2559569","DOIUrl":"10.1080/17568919.2025.2559569","url":null,"abstract":"Aim: To synthesize and evaluate the anticancer potential and mechanism of a naturally occurring compound, chrysin derivatives.Materials & methods: A series of 7-substituted phenyl pyrano derivatives of chrysin (3a-k) were synthesized by Michael-type addition reaction and their structures were elucidated using spectroscopic techniques, such as FT-IR, H1 NMR, C13 NMR, and MS. In vitro anticancer and cytotoxicity effects were evaluated using MCF7 and mesenchymal stem cells (MSCs). Apoptosis mechanism was evaluated through the expression of pro- and anti-apoptotic proteins, for instance, Bax, Bcl-2, p53, and p21, and the binding score and stability was computed using AutoDock Vina and GROMACS. In silico ADMET analysis was performed via web-based tools like Swiss ADME, pkCSM, ADMETlab 2.0, PreADMET, ProTox II, and Molinspiration.Results: Structure activity relationship (SAR) analysis revealed that the 4-hydroxy substituted phenyl derivative (3h) is important for anticancer activity. 3 h enhanced the expression of Bax, Bcl-2, and p53 while decreases in the expression of oncogene p21 at 16.5 µM concentration showed superior activity to standard carboplatin and was found safe up to 77.95 μM. All the derivatives displayed favorable pharmacokinetic and drug-like properties.Conclusion: The 4-hydroxy substituted phenyl derivative (3h) spectacled enhanced anticancer and safety profile along with considerable pharmacokinetic parameters.","PeriodicalId":12475,"journal":{"name":"Future medicinal chemistry","volume":" ","pages":"2315-2331"},"PeriodicalIF":3.4,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12490362/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145074796","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

The underutilized therapeutic potential of cyclic sulfonamides. 未充分利用的环磺胺类药物的治疗潜力。

IF 3.4 4区医学

Future medicinal chemistry Pub Date : 2025-10-01 Epub Date: 2025-09-09 DOI: 10.1080/17568919.2025.2559577

Keng Yoon Yeong, Chee Wei Ang

引用次数: 0