Chemistry & Biodiversity最新文献

Progress in Synthesis and Pharmacology of Telmisartan. 替米沙坦的合成及药理研究进展。

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71667

Megha, Richa Srivastava, Ram Singh

引用次数: 0

Metal Ions in Longgu (Fossilized Bone) as a Natural Synergistic Network for Multi-Target Therapy in Psychiatric Disorders. 骨化石中的金属离子作为精神疾病多靶点治疗的天然协同网络。

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71623

Sun Xiujia, Li Zhan Hua, Gao Yuanze, Liu Jing, Li Li, Zhang Chao, Kumar Ganesan, Jianping Chen

{"title":"Metal Ions in Longgu (Fossilized Bone) as a Natural Synergistic Network for Multi-Target Therapy in Psychiatric Disorders.","authors":"Sun Xiujia, Li Zhan Hua, Gao Yuanze, Liu Jing, Li Li, Zhang Chao, Kumar Ganesan, Jianping Chen","doi":"10.1002/cbdv.71623","DOIUrl":"10.1002/cbdv.71623","url":null,"abstract":"Longgu (fossilized bone), a mineral medicine in traditional Chinese medicine, has been used for centuries to treat symptoms resembling modern anxiety and insomnia. This review evaluates the hypothesis that Longgu's therapeutic effects arise from a synergistic network of its constituent metal ions. We synthesized evidence from chemical analyses, pharmacological studies of Ca, Mg, Zn, Fe, Cu, and Mn, and clinical trials of Longgu-containing formulations. The metal ions form an integrated network exhibiting three emergent properties. First, ionostatic balance is achieved through Ca/Mg-mediated regulation of neuronal excitability. Second, cross-pathway synergy occurs where zinc concurrently modulates neurotransmission and promotes neuroplasticity via BDNF. Third, systemic integration involves zinc and manganese co-regulating the gut-brain axis. Clinical studies demonstrate that Longgu-containing formulations improve outcomes in depression, anxiety, and insomnia, particularly for comorbid conditions, and show synergistic effects when combined with conventional antidepressants. This network pharmacology framework repositions Longgu as a model for developing multi-target therapeutics, offering a strategy to overcome limitations of single-target psychiatric drugs.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 9","pages":"e71623"},"PeriodicalIF":2.9,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13543331/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148890944","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First Report on the Phytochemical and Pharmacological Properties of Hedysarum yilmazunalii. 金缕草植物化学及药理研究初报。

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71659

Etem Osma, Tuğçe Varol, Samed Şimşek, Sevgi Altın, Mustafa Abdullah Yılmaz, Ali Aydın, Müjgan Elveren, Ali Kandemir

{"title":"First Report on the Phytochemical and Pharmacological Properties of Hedysarum yilmazunalii.","authors":"Etem Osma, Tuğçe Varol, Samed Şimşek, Sevgi Altın, Mustafa Abdullah Yılmaz, Ali Aydın, Müjgan Elveren, Ali Kandemir","doi":"10.1002/cbdv.71659","DOIUrl":"10.1002/cbdv.71659","url":null,"abstract":"This study presents the phytochemical and biological evaluation of the species Hedysarum yilmazunalii Kandemir, F. Yıldız & H.İ. Turkoğlu. Methanolic extracts from leaves, stems, and roots were characterized by LC-MS/MS, and their antioxidant, enzyme inhibitory, and antiproliferative activities were investigated. The analyses showed organ-specific differences in phenolic composition, with quinic acid as the major compound in leaves together with higher levels of flavonoid glycosides, including astragalin and isoquercitrin. Aerial extracts showed strong enzyme inhibitory activity. Leaf and stem extracts exhibited cholinesterase inhibition, with IC50 values of 5.82 and 6.42 µg/mL for AChE and 5.41 and 5.50 µg/mL for BChE, respectively. The leaf extract showed α-glucosidase inhibitory activity (4.10 µg/mL), comparable to acarbose, and antioxidant activity (DPPH: 6.46 µg/mL), together with the highest phenolic (145.43 mg GAE/g extract) and flavonoid contents (87.20 mg QE/g extract). Antiproliferative assays demonstrated growth inhibition of lung and breast cancer cell lines, with the lowest GI50 values of 1.00 µg/mL for H1650 and 2.34 µg/mL for MDA-MB-231 cells. LDH cytotoxicity remained low (2.25%-12.59%), indicating limited membrane damage in both cancer and normal cells. These findings identify H. yilmazunalii as a source of compounds with antioxidant, neuroprotective, antidiabetic, and anticancer potential.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 9","pages":"e71659"},"PeriodicalIF":2.9,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13539477/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148878677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Iron(II) and Copper(II) Ions Modulating Binding Interaction of Sugar-Based Silatrane With DNA: Analytical and Theoretical Validation. 铁（II）和铜（II）离子调节糖基硅烷与DNA的结合相互作用：分析和理论验证。

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71668

Gurjaspreet Singh, Pawan, Brij Mohan

{"title":"Iron(II) and Copper(II) Ions Modulating Binding Interaction of Sugar-Based Silatrane With DNA: Analytical and Theoretical Validation.","authors":"Gurjaspreet Singh, Pawan, Brij Mohan","doi":"10.1002/cbdv.71668","DOIUrl":"10.1002/cbdv.71668","url":null,"abstract":"Research on molecular systems capable of interacting with DNA through binding, modification, or cleavage remains important in medicinal chemistry. In this study, we report the design and synthesis of a new D-glucamine-based Schiff base containing a triazolyl silatrane probe (6) and its Fe(II) and Cu(II) complexes, followed by investigation of their interactions with calf thymus DNA (CT-DNA). The synthesized ligand and its metal complexes were characterized by elemental analysis, FT-IR, UV-vis spectroscopy, ESI-MS, and NMR spectroscopy (1H and 13C for the free ligand). DNA-binding properties were evaluated by UV-vis absorption spectroscopy, ethidium bromide (EtBr) displacement fluorescence assays, and molecular docking studies. The combined experimental and computational results indicate that ligand 6 interacts predominantly with CT-DNA through groove binding, whereas complexation with Fe(II) or Cu(II) enhances DNA-binding affinity and modulates the interaction toward a mixed groove-binding/intercalative mode. The higher binding constants, enhanced fluorescence quenching, and favorable docking interactions observed for the metal complexes support this metal-induced modulation of DNA-binding behavior. Overall, the findings demonstrate that metal complexation can tune both the strength and mode of DNA binding, highlighting a potential strategy for designing silatrane-based metal complexes with DNA-targeting applications.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 9","pages":"e71668"},"PeriodicalIF":2.9,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13539469/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148878838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Two γ-Lactone Derivatives With Anti-Inflammatory Activities From a Mangrove Endophytic Fungus Alternaria sp. HN-17. 红树林内生真菌Alternaria sp. HN-17的两个具有抗炎活性的γ-内酯衍生物

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71654

Yuru Sun, Bingbing Qian, Ruxue Mu, Zhongqian Xue, Linxuan Wu, Xin Huang, Yan Chen

引用次数: 0

Synthesis, Characterization, and Multifunctional Bioactivity of ZnO/CuO@Amoxicillin Nanocomposites: A Synergistic Nano-Platform With Potent Antioxidant, Anti-Inflammatory, Antidiabetic, and Anti-Cholinesterase Activities. ZnO/CuO@Amoxicillin纳米复合材料的合成、表征和多功能生物活性：具有强抗氧化、抗炎、抗糖尿病和抗胆碱酯酶活性的协同纳米平台

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71658

Hocine Sadam Nesrat, Abdelatif Aouadi, Ibtissam Laib, Salah Eddine Laouini, Abderrhmane Bouafia, Djamila Hamada Saoud, Halima Zidane, Hafidha Terea, Mahmood M S Abdullah, Tomasz Trzepieciński, Dalila Saidane-Mosbahi

{"title":"Synthesis, Characterization, and Multifunctional Bioactivity of ZnO/CuO@Amoxicillin Nanocomposites: A Synergistic Nano-Platform With Potent Antioxidant, Anti-Inflammatory, Antidiabetic, and Anti-Cholinesterase Activities.","authors":"Hocine Sadam Nesrat, Abdelatif Aouadi, Ibtissam Laib, Salah Eddine Laouini, Abderrhmane Bouafia, Djamila Hamada Saoud, Halima Zidane, Hafidha Terea, Mahmood M S Abdullah, Tomasz Trzepieciński, Dalila Saidane-Mosbahi","doi":"10.1002/cbdv.71658","DOIUrl":"10.1002/cbdv.71658","url":null,"abstract":"A ZnO/CuO@amoxicillin nanocomposite was synthesized via a sol-gel route and characterized as a biphasic wurtzite ZnO-monoclinic CuO system with crystallite sizes of about 10-12 nm and an optical band gap of 3.30-3.36 eV, indicating defect-rich interfaces favorable for redox activity. In antidiabetic assays, the nanocomposite showed strong inhibitory effects on alpha-amylase (IC50 = 21.57 ± 1.68 mg/mL) and alpha-glucosidase (IC50 = 13.95 ± 0.76 mg/mL), with activities comparable to acarbose, while anti-inflammatory tests yielded low IC50 values of 0.22 ± 0.03 mg/mL for egg albumin denaturation and 0.34 ± 0.07 mg/mL for human serum albumin, approaching the performance of diclofenac. Antioxidant performance was outstanding, with total antioxidant capacity of 298.27 ± 4.70 mg ascorbic acid equivalents per gram and ferric reducing antioxidant power of 311.67 ± 2.53 mM Fe2 +/g, both higher than ascorbic acid, alongside efficient hydrogen peroxide scavenging (IC50 = 0.16 ± 0.04 mg/mL) and protection against H2O2/FeCl3-induced hemolysis at an IC50 of 0.007 ± 0.00 mg/mL; together with moderate but significant acetylcholinesterase inhibition (IC50 = 33.16 ± 3.02 mg/mL vs. 21.80 ± 2.74 mg/mL for donepezil), these results support ZnO/CuO@amoxicillin as a multifunctional nano-platform for managing oxidative stress, inflammation, and metabolic disorders.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 9","pages":"e71658"},"PeriodicalIF":2.9,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13539476/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148878829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Composition and Chemical Variability of Trunk Bark Oil of Pachylobus klaineanus (Pierre) Guillaumin. From Côte D'Ivoire. 厚叶树树干树皮油的组成及化学变异。来自Côte D'Ivoire。

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71670

Stéphane Gervais Gooré, Bi Tra Marc Gabin Djié, Bi Goblé Landry Guessan, Zana Adama Ouattara, Thomas Maroselli, Yves-Alain Békro, Mathieu Paoli, Félix Tomi

{"title":"Composition and Chemical Variability of Trunk Bark Oil of Pachylobus klaineanus (Pierre) Guillaumin. From Côte D'Ivoire.","authors":"Stéphane Gervais Gooré, Bi Tra Marc Gabin Djié, Bi Goblé Landry Guessan, Zana Adama Ouattara, Thomas Maroselli, Yves-Alain Békro, Mathieu Paoli, Félix Tomi","doi":"10.1002/cbdv.71670","DOIUrl":"10.1002/cbdv.71670","url":null,"abstract":"The chemical composition of 50 individual trunk bark oil samples from plants of Pachylobus klaineanus (Pierre) Guillaumin. collected in eight Ivoirian localities was investigated by GC-FID (50 samples), GC/MS (30 samples), and 13C-NMR (23 samples). Eighty-three compounds were identified. Oil samples are dominated by monoterpenes. The main components were α-pinene (28.8%-76.2%), β-pinene (2.0%-46.3%), limonene (0.9%-13.8%), p-cymene (0%-19.2%), and myrcene (0%-17.9%). The 50 oil compositions were submitted to hierarchical clustering and principal components analyses, which allowed the distinction of two groups within the oil samples. Group II could be divided into two subgroups, IIa and IIb. Group I (23 samples) was characterized by the pre-eminence of α-pinene; subgroup IIa (19 samples) was dominated by α-pinene followed by β-pinene, while IIB (8 samples) is represented by α-pinene and β-pinene in association with monoterpene hydrocarbons (limonene and p-cymene). The trunk bark essential oil of this species was reported for the first time.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 9","pages":"e71670"},"PeriodicalIF":2.9,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13539467/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148879470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Chemophenetic Analysis of Ten Wild-Growing East Adriatic Helichrysum italicum (Roth) G. Don (Gnaphalieae, Asteraceae) Populations. 东亚得里亚海十个野生意大利蜡菊（Roth） G. Don)居群的化学遗传学分析。

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71672

Milica Trajković, Pedja Janaćković, Milan Gavrilović, Uroš Gašić, Ivana Vitasović Kosić, Nemanja Rajčević

{"title":"Chemophenetic Analysis of Ten Wild-Growing East Adriatic Helichrysum italicum (Roth) G. Don (Gnaphalieae, Asteraceae) Populations.","authors":"Milica Trajković, Pedja Janaćković, Milan Gavrilović, Uroš Gašić, Ivana Vitasović Kosić, Nemanja Rajčević","doi":"10.1002/cbdv.71672","DOIUrl":"10.1002/cbdv.71672","url":null,"abstract":"The essential oil (EO) and phenolic composition of Helichrysum italicum (Roth) G. Don from natural populations in east Adriatic were analyzed using gas and liquid chromatography coupled with mass spectrometry. In EOs of the studied populations, 146 compounds were identified, representing, on average, 97.3% of the total oil composition. The essential oils were dominated by sesquiterpenes. γ-Curcumene was among the most abundant compounds in all samples. Twelve compounds were present in concentrations greater than 5% in at least one of the ten populations. In the extracts, 73 phenolic compounds were identified, belonging to four classes. Compound classes included phenolic acids, flavonoid glycosides, flavonoid aglycones, pyranones, and related compounds. Arzanol was the most prominent peak across all samples, and pyranones and related compounds were the most abundant. No correlations between EO and flavonoid aglycone composition and the studied environmental parameters were found, whereas phenolic acids and glycosides showed correlations with temperature and precipitation.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 9","pages":"e71672"},"PeriodicalIF":2.9,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13539466/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148879438","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phenolic Profiling and Bioactivity Evaluation of Stachys aleurites Extracts: LC-ESI-MS/MS Characterization, Antioxidant Capacity, and Enzyme Inhibitory Potential. Stachys aleurites提取物的酚类分析和生物活性评价：LC-ESI-MS/MS表征、抗氧化能力和酶抑制潜力。

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71679

Fatma Ozlem Kargin Solmaz, Cengiz Sarikurkcu, Bektaş Tepe

{"title":"Phenolic Profiling and Bioactivity Evaluation of Stachys aleurites Extracts: LC-ESI-MS/MS Characterization, Antioxidant Capacity, and Enzyme Inhibitory Potential.","authors":"Fatma Ozlem Kargin Solmaz, Cengiz Sarikurkcu, Bektaş Tepe","doi":"10.1002/cbdv.71679","DOIUrl":"10.1002/cbdv.71679","url":null,"abstract":"Natural products rich in phenolic compounds are increasingly investigated as multifunctional agents against oxidative stress and enzyme-related disorders. This study characterized the phytochemical composition and evaluated the antioxidant and enzyme inhibitory activities of methanol and aqueous extracts of Stachys aleurites. Total phenolic and flavonoid contents were determined spectrophotometrically, while selected phenolics were quantified by LC-ESI-MS/MS. Antioxidant and enzyme inhibitory properties were assessed using complementary in vitro assays. The methanol extract contained higher levels of total phenolics (48.86 mg GAE/g) and flavonoids (65.36 mg RE/g) than the aqueous extract. Verbascoside and chlorogenic acid were the predominant compounds in the methanol extract, whereas p-coumaric acid was relatively more abundant in the aqueous extract. The methanol extract exhibited stronger antioxidant activity in most assays and showed greater inhibition of AChE, tyrosinase, α-amylase, and α-glucosidase. In contrast, the aqueous extract displayed slightly higher metal-chelating activity and stronger BChE inhibition. These findings demonstrate solvent-dependent variations in phytochemical composition and bioactivity, highlighting the importance of extraction solvent selection and supporting further studies on the bioactive constituents of S. aleurites.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 9","pages":"e71679"},"PeriodicalIF":2.9,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13543697/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148891028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

N-(1H-Indazolyl) Aryl Sulfonamide Hybrids as Potential Dihydropteroate Synthase Inhibitors: In Vitro Antibacterial Activity Against Escherichia coli and Staphylococcus aureus and Computational Modeling. N-（1h -茚唑基）芳基磺胺杂交物作为潜在的二氢蝶呤合成酶抑制剂：对大肠杆菌和金黄色葡萄球菌的体外抗菌活性和计算模型。

IF 2.9 3区化学

Chemistry & Biodiversity Pub Date : 2026-09-01 DOI: 10.1002/cbdv.71656

Romaisaa Boudza, Ferdaous Elandaloussi, Khalid Boujdi, Jaume Segura-Garcia, Nabil El Brahmi, Saïd El Kazzouli, Ismaïl Moukadiri, Sergi Maicas, Salim Bounou

{"title":"N-(1H-Indazolyl) Aryl Sulfonamide Hybrids as Potential Dihydropteroate Synthase Inhibitors: In Vitro Antibacterial Activity Against Escherichia coli and Staphylococcus aureus and Computational Modeling.","authors":"Romaisaa Boudza, Ferdaous Elandaloussi, Khalid Boujdi, Jaume Segura-Garcia, Nabil El Brahmi, Saïd El Kazzouli, Ismaïl Moukadiri, Sergi Maicas, Salim Bounou","doi":"10.1002/cbdv.71656","DOIUrl":"10.1002/cbdv.71656","url":null,"abstract":"Antimicrobial resistance (AMR) has severely compromised the clinical utility of classical sulfonamide antibiotics, primarily owing to the emergence of resistance-associated dihydropteroate synthase variants. In this study, sixteen N-(1H-indazolyl) aryl sulfonamide hybrids were evaluated as potential DHPS inhibitors against Escherichia coli and Staphylococcus aureus using disk diffusion, broth microdilution (MIC80), and minimum bactericidal concentration (MBC) assays. Active compounds were characterized by in silico ADME and toxicity profiling, with molecular docking performed against wild-type DHPS and the sulfonamide-resistant Sul1 variant. Antibacterial activity was species-dependent: compound 4 showed the strongest activity against E. coli (MIC = 32 µg/mL), while compounds 11 and 16 were most potent against S. aureus (MIC = 32 µg/mL), outperforming sulfathiazole and sulfisoxazole. All hybrids showed superior docking affinities to sulfamethoxazole (SMX), with compound 11 showing the highest affinity for wild-type DHPS (-7.79 kcal/mol); compound 4 retained favorable binding against Sul1 (-6.83 kcal/mol), suggesting potential resistance resilience. Structure-activity analysis showed antibacterial efficacy is governed by aryl sulfonyl electronic effects, steric balance at the C7 indazole position, and physicochemical properties affecting Gram-negative membrane permeability. These findings support indazole-sulfonamide hybrids as promising scaffolds that may retain predicted binding complementarity toward the Sul1-resistant DHPS variant, warranting validation against resistant isolates and purified DHPS enzymes.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 9","pages":"e71656"},"PeriodicalIF":2.9,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13543326/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148891014","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0