Chemistry & Biodiversity最新文献_第5页

Targeting Mycobacterial Dormancy Survival Regulator (DosR) With Generative Artificial Intelligence and Omics Methods. 基于生成式人工智能和组学方法的分枝杆菌休眠存活调节剂（DosR）靶向研究

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-13 DOI: 10.1002/cbdv.202402926

Monishka Battula, Samiksha Bhor, Shovonlal Bhowmick, Gaber E Eldesoky, Rupesh V Chikhale

{"title":"Targeting Mycobacterial Dormancy Survival Regulator (DosR) With Generative Artificial Intelligence and Omics Methods.","authors":"Monishka Battula, Samiksha Bhor, Shovonlal Bhowmick, Gaber E Eldesoky, Rupesh V Chikhale","doi":"10.1002/cbdv.202402926","DOIUrl":"https://doi.org/10.1002/cbdv.202402926","url":null,"abstract":"Tuberculosis, driven by Mycobacterium tuberculosis, remains a global health challenge due to the pathogen's ability to enter a dormant state, evading immune responses and conventional antibiotic treatments. The dormancy survival regulator (DosR) protein, a key transcriptional regulator, orchestrates this dormancy mechanism, making it an attractive target for therapeutic intervention. In this research, we applied a comprehensive in silico approach to identify potential inhibitors of DosR, combining domain and motif analysis, multiple sequence alignment (MSA), and consensus sequence generation to uncover conserved regions within the DosR protein across various Mycobacterium species. Initially, FDA-approved compounds were screened through molecular docking to identify candidates with promising binding affinities to the DosR active site. The top 100 compounds were then used for de novo molecule generation using REINVENT4, resulting in a new library of novel compounds. A rigorous absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis, molecular dynamics (MD) simulations, and MMGBSA led to top 5 selected compounds and confirmed their stability and strong interactions with the DosR protein. Key candidates, including RI081 (N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl) benzyl)nicotinamide), RI089 ((S)-10-(((3-chlorophenyl)amino)methyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid), and RI107 ((S)-2-((1r,4S)-4-methylcyclohexane-1-carboxamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid), emerged as the most promising inhibitors, demonstrating both stability and strong binding affinity. This multi-tiered approach, blending bioinformatics, molecular docking, and dynamics, presents a robust framework for discovery of DosR inhibitors.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e02926"},"PeriodicalIF":2.3,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144282693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

New Squalene Triterpenes From the Fungus Irpex laceratus. 真菌角鲨烯三萜的新发现。

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-13 DOI: 10.1002/cbdv.202501271

Chen Chen, Linjie Wei, Yunfei Yuan, Yuchan Chen, Siran Li, Jiaying Lai, Fangfang Duan, Siyu Qin, Bin Jiang, Xiaoyi Wei, Zhenxing Zou, Haibo Tan

引用次数: 0

RETRACTION: Preparation and Optimization of Hydrophilic Modified Pullulan Encapsulated Tetracycline for Significant Antibacterial and Anti-Biofilm Activity Against Stenotrophomonas maltophilia Isolates. 撤回：对嗜麦芽寡养单胞菌具有显著抗菌和抗生物膜活性的亲水性改性普鲁兰包膜四环素的制备与优化。

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-11 DOI: 10.1002/cbdv.70067

引用次数: 0

Total Flavonoids of Engelhardia roxburghiana Wall. Attenuated Nonalcoholic Fatty Liver Disease by Regulating Lipid Metabolism and Inflammation Through Targeting SREBP1 and PPARα. 刺梨总黄酮。通过靶向SREBP1和PPARα调节脂质代谢和炎症减轻非酒精性脂肪性肝病。

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-10 DOI: 10.1002/cbdv.202500190

Qiuyan Huang, Xuanren Pan, Yuyang Li, Yanjing Li, Xinyi Zhao, Kedao Lai, Jie Wei

引用次数: 0

Effect of Hydroalcoholic Extract and Terpene-Rich Oil of Vetiveria zizanioides L. Roots in Chronic Kidney Disease in Rats. 香根草根水醇提取物和富萜油对大鼠慢性肾病的作用。

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-10 DOI: 10.1002/cbdv.202500789

Pranali B Yeram, Amisha Vora, Yogesh A Kulkarni

{"title":"Effect of Hydroalcoholic Extract and Terpene-Rich Oil of Vetiveria zizanioides L. Roots in Chronic Kidney Disease in Rats.","authors":"Pranali B Yeram, Amisha Vora, Yogesh A Kulkarni","doi":"10.1002/cbdv.202500789","DOIUrl":"https://doi.org/10.1002/cbdv.202500789","url":null,"abstract":"Chronic kidney disease (CKD) presents a significant global health concern, often leading to complications such as renal failure and cardiovascular issues. Alternative therapies based on medicinal plants are the focused area for the management of CKD. The present study focuses on the impact of Vetiveria zizanioides extract and its terpenes-rich oil in management of CKD. The study was carried out in 0.3% of adenine-induced CKD in Sprague Dawley rats. Animals were divided into seven groups (n = 8), including normal control, disease control, standard control (dapagliflozin 10 mg/kg), extract treatment groups (250 and 500 mg/kg), and oil treatment groups (50 and 100 mg/kg). Treatment of Vetiveria zizanioides extract and terpene-rich oil was given orally for 28 days after induction of the CKD. Biochemical parameters such as BUN and creatinine, urine parameters such as albumin excretion rate and protein excretion rate, inflammatory cytokines, oxidative stress, and fibrosis were elevated in CKD-induced animals. Whereas, with the treatment of extract and oil of Vetiveria zizanioides, kidney function was improved in the treatment groups with a significant decrease in BUN, creatinine, albumin and protein excretion rate, MDA, TNF-α, IL-6, and TGF-β1 expression. Treatment with extract and oil showed significant increase in the creatinine and urea clearance, GFR and antioxidant markers such as GSH, catalase, and SOD. Renal structure in the treatment group showed mitigation of fibrosis and tubular atrophy.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e202500789"},"PeriodicalIF":2.3,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144265441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Antibacterial Potential of a New Endiandric Acid From Beilschmiedia acuta (Lauraceae) Against Drug-resistant Bacteria. 一种新的樟科植物尖头藤酸对耐药细菌的抑菌活性研究。

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-07 DOI: 10.1002/cbdv.202500366

Guy Raphael Sado Nouemsi, Olive Monique Fotso Demgne, Peron Bosco Leutcha, François Damen, James Deke Simo Mpetga, İlhami Çelik, Mathieu Téné, Victor Kuete, Alain Meli Lannang

{"title":"Antibacterial Potential of a New Endiandric Acid From Beilschmiedia acuta (Lauraceae) Against Drug-resistant Bacteria.","authors":"Guy Raphael Sado Nouemsi, Olive Monique Fotso Demgne, Peron Bosco Leutcha, François Damen, James Deke Simo Mpetga, İlhami Çelik, Mathieu Téné, Victor Kuete, Alain Meli Lannang","doi":"10.1002/cbdv.202500366","DOIUrl":"https://doi.org/10.1002/cbdv.202500366","url":null,"abstract":"A previously unidentified endiandric acid derivative named beilschmiedic acid P (1), together with eight (2-9) known compounds including four pentacyclic triterpenoids (3-6), one amide (2) and, three steroids (7-9) were isolated from Beilschmiedia acuta stem barks. Chromatographic techniques were used for these isolations while their characterization was based on their one-/two-dimensional nuclear magnetic resonance and mass spectrometry experiments. The antibacterial activity of the new compound (1) was tested via INT colourimetric assay against nine bacterial strains all expressing multidrug-resistant phenotypes including Klebsiella pneumoniae (KP55), Escherichia coli (AG102 and ATCC8739), Pseudomonas aeruginosa (PA124 and PA01), Enterobacter aerogenes (EA27 and ATCC13048) and Providencia stuartii (PS2636 and ATCC29916). The activity was categorised based on the scale described by Kuete (2010), as significantly active for minimal inhibitory concentration (MIC) ≤ 10 µg/mL, moderately active for 10 µg/mL < MIC ≤ 100 µg/mL and weakly active for MIC > 100 µg/mL. The results showed a moderately active antibacterial activity of compound 1 at a rate of 77.78% (7/9) on the tested strains that is, seven out of the nine bacteria were sensitive to the action of the tested compound. Among the tested strains, E. coli (ATCC8739) showed the most efficient MIC value of 16 µg/mL.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00366"},"PeriodicalIF":2.3,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144246623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Piper auritum (Kunth) Fungal Endophytes: A Source of Metabolites to Inhibit the Formation of Advanced Glycation End Products. 真菌内生菌：抑制晚期糖基化终产物形成的代谢物来源。

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-07 DOI: 10.1002/cbdv.202403371

Lory Sthephany Rochín-Hernández, José Antonio Guerrero-Analco, Juan Luis Monribot-Villanueva, Luis Bernardo Flores-Cotera

{"title":"Piper auritum (Kunth) Fungal Endophytes: A Source of Metabolites to Inhibit the Formation of Advanced Glycation End Products.","authors":"Lory Sthephany Rochín-Hernández, José Antonio Guerrero-Analco, Juan Luis Monribot-Villanueva, Luis Bernardo Flores-Cotera","doi":"10.1002/cbdv.202403371","DOIUrl":"https://doi.org/10.1002/cbdv.202403371","url":null,"abstract":"Excessive accumulation of advanced glycation end products (AGEs) is implicated in the development of non-communicable diseases like diabetes, neurodegeneration, and cancer, among others. Inhibition of AGEs formation represents a promising therapeutic alternative for management of these diseases. This study explores 12 fungal endophytes from Piper auritum (Kunth) as sources of inhibitors of AGEs formation (in vitro). Extracts from Neopestalotiopsis and Diaporthe exhibited the strongest activity, reducing AGEs formation more than 60%. Chemical profiling of these extracts was performed by untargeted and phenolics-targeted approaches using ultra-high performance liquid chromatography coupled to mass spectrometry (UPLC-high resolution mass spectrometry [HRMS] and UPLC-MS/MS, respectively). A total of 41 and 36 compounds were identified in Diaporthe and Neopestalotiopsis extracts, respectively. Seven phenolic compounds were identified in the targeted approach and evaluated for their inhibitory effects on AGEs and fructosamine formation. Gentisic acid displayed the strongest inhibition on fluorescent AGEs formation, followed by sinapic acid, whereas secoisolariciresinol, detected in Neopestalotiopsis extracts, was the most effective inhibitor of fructosamine formation. Additionally, several coumarins, xanthones, and terpenoids are suggested as bioactive candidates due to their structural similarity to known anti-AGEs compounds. We conclude that Neopestalotiopsis and Diaporthe endophytes from P. auritum harbor promising and yet underexplored anti-AGEs compounds with potential biomedical relevance.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e03371"},"PeriodicalIF":2.3,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144246705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Aspergillus versicolor Strain PSFNRO-2: A Novel Producer of 1,2,3-Thiadiazol and Pyridinium Salt Derivative Bioactive Compounds From an Endophyte of Stevia rebaudiana (Bertoni) Bertoni. 甜菊内生菌生产1,2,3-噻二唑和吡啶盐衍生物活性化合物的新菌株PSFNRO-2

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-07 DOI: 10.1002/cbdv.202500937

Sheela Chandra

{"title":"Aspergillus versicolor Strain PSFNRO-2: A Novel Producer of 1,2,3-Thiadiazol and Pyridinium Salt Derivative Bioactive Compounds From an Endophyte of Stevia rebaudiana (Bertoni) Bertoni.","authors":"Sheela Chandra","doi":"10.1002/cbdv.202500937","DOIUrl":"https://doi.org/10.1002/cbdv.202500937","url":null,"abstract":"Endophytes contain many bioactive compounds. The methanolic extract of Aspergillus versicolor strain PSFNRO-2 was extracted using ethyl acetate solvent, and the endophyte was isolated from the Stevia rebaudiana (Bertoni) Bertoni plant, which was discussed previously. The extract was tested for different assays and zone formation (enzyme production). The culture conditions were 4 days at pH 6.5 and a temperature of 28°C. The maximum formation zone was for lipase (48.6 ± 2.51 mm), then protease (53.6 ± 3.78 mm) and amylase (11.3 ± 1.52 mm). The different enzyme activity for amylase (18.6 ± 0.1 U/mL), lipase (15.4 ± 0.09 U/mL) and protease was (18.7 ± 0.15 U/mL). Gas chromatography-mass spectrometry (GC-MS) analysis reveals the prominent presence of silanediol dimethyl, which has a 100% area of abundance; sec-butyl N-[bis(dimethylamino)methylidene]-P-methyl phosphonamidite has 49.91%; hexadecanoic acid, methyl ester has 23.35%; phenol, 2,5-bis(1,1-dimethylethyl) has 20.87%; oxime, methoxy-phenol has 17.88%; N-difluorophosphoxy-O-trimethylsilylhydroxylamine has 15.18%; n-hexadecanoic acid has 14.01%; and 13-octadecanoic acid, methyl ester has 8.87% area, respectively. n-Dodecylpyridinium chloride is chemically synthesized, and its pyridinium salts have antibacterial and antiseptic properties. Benzyl (1,2,3-thiadiazol-4-y) carbamate has the role of an antimicrobial, antifungal and anticancer activity. sec-Butyl N-[bis(dimethylamino)methylidene]-P-methyl phosphonamidite was a chemical reagent commonly synthesizing modified oligonucleotide. These bioactive compounds were not naturally sourced but found in the endophyte A. versicolor strain PSFNRO-2, which can be studied for the pharmaceutical industry and medicinal chemistry, offering a novel and sustainable source for pharmaceutical and therapeutic applications.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00937"},"PeriodicalIF":2.3,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144246698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Novel Approaches to Extraction Techniques, Drug Delivery Technologies, Pharmacological Applications, Patents of the Potent Flavonoid 'Luteolin': An Appraisal. 强效类黄酮“木犀草素”的提取技术、给药技术、药理应用及专利研究进展。

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-07 DOI: 10.1002/cbdv.202500193

Neeraj Kumar, Mohd Aqil, Abul Kalam Najmi, Mohd Vaseem Ismail, Mohammad Mateen Zehgeer, Mohd Mujeeb

{"title":"The Novel Approaches to Extraction Techniques, Drug Delivery Technologies, Pharmacological Applications, Patents of the Potent Flavonoid 'Luteolin': An Appraisal.","authors":"Neeraj Kumar, Mohd Aqil, Abul Kalam Najmi, Mohd Vaseem Ismail, Mohammad Mateen Zehgeer, Mohd Mujeeb","doi":"10.1002/cbdv.202500193","DOIUrl":"https://doi.org/10.1002/cbdv.202500193","url":null,"abstract":"Herbal plants have been widely used in traditional medicine due to their natural origin, easy accessibility, and generally safer profile compared to synthetic drugs. Luteolin, a naturally occurring flavonoid, holds a significant place in traditional systems such as Ayurveda and Traditional Chinese Medicine, where it has been used to manage inflammation, respiratory conditions, and digestive issues, and to support overall health. It is commonly found in herbs like Ocimum sanctum L., Capsicum annuum L. celery, and chamomile. In recent years, luteolin has been extensively studied for its diverse pharmacological properties, including antioxidant, anti-inflammatory, anticancer, and neuroprotective effects. This review provides a detailed examination of luteolin, covering its natural sources, structure-activity relationship, and various extraction techniques both conventional and modern. Additionally, it explores its mechanisms of action, pharmacological activities, and advancements in nanoformulation strategies, along with the experimental models used to assess their efficacy. The review also compiles available data on clinical trials and patents related to luteolin. By presenting comprehensive and consolidated information, this review serves as a valuable resource for guiding future research and therapeutic development.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00193"},"PeriodicalIF":2.3,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144246707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Potential Herbicidal and Insecticidal (Beneficial) Properties of Nepalese Lemongrass Essential Oil. 尼泊尔香茅精油潜在的除草杀虫（有益）特性。

IF 2.3 3区化学

Chemistry & Biodiversity Pub Date : 2025-06-07 DOI: 10.1002/cbdv.202501095

Beáta Baranová, Barbora Kudláčková, Ram Prasad Baral, Lenka Svojanovská, Qaiser Javed, Giuseppe Amato, Lucia Caputo, Laura De Martino, Rosaria Francolino, Saroj Kumar Chaudhary, Hazem S Elshafie, Achyut Adhikari, Vincenzo De Feo, Daniela Gruľová

{"title":"Potential Herbicidal and Insecticidal (Beneficial) Properties of Nepalese Lemongrass Essential Oil.","authors":"Beáta Baranová, Barbora Kudláčková, Ram Prasad Baral, Lenka Svojanovská, Qaiser Javed, Giuseppe Amato, Lucia Caputo, Laura De Martino, Rosaria Francolino, Saroj Kumar Chaudhary, Hazem S Elshafie, Achyut Adhikari, Vincenzo De Feo, Daniela Gruľová","doi":"10.1002/cbdv.202501095","DOIUrl":"https://doi.org/10.1002/cbdv.202501095","url":null,"abstract":"Cymbopogon citratus (DC.) Stapf, commonly known as lemongrass, is a member of the Poaceae family and is native to tropical and subtropical regions, including South Asia. The species is renowned for its diverse applications in culinary arts, perfumery, and traditional medicinal practices. This study aimed to characterize the essential oil (EO) composition of lemongrass and evaluate its biological properties. The EO was extracted via hydrodistillation using a Clevenger apparatus, and its chemical profile was analyzed by gas chromatography-mass spectrometry (GC/MS). The major constituents identified were neral (35.5 ± 0.6%) and geranial (36.0 ± 0.4%), which together constitute the primary isomers of citral. The antioxidant activity, assessed using DPPH, FRAP, and ABTS assays, was moderate compared to the Trolox standard. Similarly, the EO exhibited weak tyrosinase inhibition activity. However, the EO exhibited significant herbicidal and insecticidal effects with no observed ecotoxicological risks. These findings highlight lemongrass EO as a promising eco-friendly alternative to synthetic pesticides.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01095"},"PeriodicalIF":2.3,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144246706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0