Applied Biochemistry and Biotechnology最新文献

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Genomic, Molecular Networking–Based Metabolomic, and Bioactivity Profiling of Actinobacteria from Undisturbed Caves in Pakistan 巴基斯坦未受干扰洞穴中放线菌的基因组、基于分子网络的代谢组学和生物活性分析。
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-09 DOI: 10.1007/s12010-024-05158-0
Shahid Nawaz, Leigh Skala, Muhammad Amin, Fernanda Iruegas-Bocardo, Arash Samadi, KH Ahammad Uz Zaman, Jeff H. Chang, Imran Sajid, Taifo Mahmud
{"title":"Genomic, Molecular Networking–Based Metabolomic, and Bioactivity Profiling of Actinobacteria from Undisturbed Caves in Pakistan","authors":"Shahid Nawaz,&nbsp;Leigh Skala,&nbsp;Muhammad Amin,&nbsp;Fernanda Iruegas-Bocardo,&nbsp;Arash Samadi,&nbsp;KH Ahammad Uz Zaman,&nbsp;Jeff H. Chang,&nbsp;Imran Sajid,&nbsp;Taifo Mahmud","doi":"10.1007/s12010-024-05158-0","DOIUrl":"10.1007/s12010-024-05158-0","url":null,"abstract":"<div><p>Caves are a unique ecosystem that harbor diverse microorganisms, and provide a challenging environment to the dwelling microbial communities, which may boost gene expression and can lead to the production of inimitable bioactive natural products. In this study, we obtained 59 actinobacteria from four different caves located in Bahadurkhel, District Karak, Pakistan. On the basis of taxonomic characteristics, 30 isolates were selected and screened for secondary metabolites production and bioactivity profiling. The extracts of all the isolates exhibited promising antibacterial activity against several pathogenic bacteria, with the best outcome seen in the extract of isolate SNK 21. The metabolomic analysis of the extracts by LC–MS/MS-based molecular networking and whole genome sequencing (WGS) followed by antiSMASH analysis revealed the presence of diverse secondary metabolites and biosynthetic gene clusters (BGCs) in SNK 21. Purification of compounds by manual chromatography, HPLC, and characterization by NMR, HR-MS, led to the identification of the active compounds, actinomycin D and its isomer. In addition, metabolomic analysis and genome mining of morphologically distinct isolates, SNK 202 and SNK 329, also showed diverse secondary metabolites and BGCs, underscoring the potential of actinobacteria from undisturbed caves in Pakistan as a new source of bioactive compounds.</p></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2667 - 2680"},"PeriodicalIF":3.1,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phytochemical and Antioxidant Analysis of Bioactive Compound Extract from Nelumbo nucifera against Cancer Proteins: In Silico Spectroscopic Approach 荷叶莲生物活性化合物提取物抗肿瘤蛋白的植物化学和抗氧化分析:硅光谱方法。
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-09 DOI: 10.1007/s12010-024-05167-z
Renganathan Vijayan, Ponnurengam Malliappan Sivakumar, Selcuk Hazir, A. Ram Kumar, Ramalingam Karthik Raja
{"title":"Phytochemical and Antioxidant Analysis of Bioactive Compound Extract from Nelumbo nucifera against Cancer Proteins: In Silico Spectroscopic Approach","authors":"Renganathan Vijayan,&nbsp;Ponnurengam Malliappan Sivakumar,&nbsp;Selcuk Hazir,&nbsp;A. Ram Kumar,&nbsp;Ramalingam Karthik Raja","doi":"10.1007/s12010-024-05167-z","DOIUrl":"10.1007/s12010-024-05167-z","url":null,"abstract":"<div><p><i>Nelumbo nucifera</i>, an aquatic crop cultivated throughout Asian countries, belongs to the Nelumbonaceae family and has been widely used in traditional medicines with key pharmacological activities such as anti-viral, antipyretic, antioxidant, anti-steroid, anti-inflammatory, anti-arrhythmia, anti-obesity, and anti-aging properties. The present study aims to explore and assess the phytochemical composition, GC–MS profiling, antioxidant efficacy, and the major phytoconstituent phytol subjected to theoretical spectroscopic characterization using the DFT method. The phytochemical profiling of <i>N. nucifera</i> reveals the presence of alkaloids, carbohydrates, saponin, phenol, and flavonoids. The antioxidant efficacy of <i>N. nucifera</i> extract against DPPH and ABTS radicals increased in a concentration-dependent manner, with an IC<sub>50</sub> value of 222.84 µg and 52.67 µg, respectively. The simulated structural parameters of phytol exhibited strong concordance with experimental values. The simulated wavenumbers identified characteristic peaks corresponding to hydroxyl (OH), methylene (CH<sub>2</sub>), and methyl (CH<sub>3</sub>) groups. The simulated electronic spectrum of phytol exhibits a prominent absorption peak at 174 nm, predominantly attributed to the transitions H-1 → L (58%) and H → L (36%). NBO analysis reveals significant stabilization energy (7.09 kJ/mol) due to the donation of electrons from the C<sub>20</sub>-H<sub>58</sub> bonding orbital to the anti-bonding orbital of C<sub>18</sub>-C<sub>19</sub> via a σ → σ* transition. In Mulliken charge distribution, compared to other hydrogen, hydrogen H<sub>61</sub> in the hydroxyl (O–H) group exhibits a higher positive potential due to the influence of the oxygen atom. In addition, molecular docking was performed against breast cancer SMAD proteins to confirm its antagonist property, with binding energies of − 3.64 kcal/mol (6OM2), − 5.49 kcal/mol (1U7F), − 5.05 kcal/mol (1U7V), and − 3.73 kcal/mol (6FX4).</p></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2639 - 2666"},"PeriodicalIF":3.1,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Removal of Ampicillin with Nitrifying Cultures in a SBR Reactor SBR反应器中硝化培养物去除氨苄西林的研究。
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-09 DOI: 10.1007/s12010-024-05165-1
Daniel Maturano-Carrera, Omar Oltehua-López, Flor de María Cuervo-López, Anne-Claire Texier
{"title":"Removal of Ampicillin with Nitrifying Cultures in a SBR Reactor","authors":"Daniel Maturano-Carrera,&nbsp;Omar Oltehua-López,&nbsp;Flor de María Cuervo-López,&nbsp;Anne-Claire Texier","doi":"10.1007/s12010-024-05165-1","DOIUrl":"10.1007/s12010-024-05165-1","url":null,"abstract":"<div><p>The presence of antibiotics in wastewater discharges significantly affects the environment, mainly due to the generation of bacterial populations with multiple antibiotic resistances. The cometabolic capacity of nitrifying sludge to simultaneously remove ammonium (NH<sub>4</sub><sup>+</sup>) and emerging organic contaminants (EOCs), including antibiotics, has been reported. In the present study, the removal capacity of 50 mg ampicillin (AMP)/L by nitrifying cultures associated with biosorption and biotransformation processes was evaluated in a sequencing batch reactor (SBR) system. The contribution of nitrifying enzymes (ammonium monooxygenase (AMO) and nitrite oxidoreductase (NOR)) and β-lactamases in AMP biodegradation was evaluated using specific inhibitors in batch cultures. AMP was 100% eliminated after 5 h since the first cycle of operation. The sludge maintained its ammonium oxidizing capacity with the total consumption of 102.0 ± 2.5 mg NH<sub>4</sub><sup>+</sup>-N/L in 9 h, however, the addition of AMP altered the nitrite-oxidizing process of nitrification, recovering 30 cycles later at both physiological and kinetic level. The kinetic activity of the nitrifying sludge improved along the operating cycles for both AMP removal and nitrification processes. The elimination of 24% AMP was attributed to the biosorption process and 76% to biotransformation, wherein the AMO enzyme contributed 95% to its biodegradation. Finally, the repeated exposure of the sludge to AMP for 72 operating cycles (36 days) was not sufficient to detect β-lactamase activity. The cometabolic ability of ammonium-oxidizing bacteria for biodegrading AMP could be employed for bioremediation of wastewater.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2624 - 2638"},"PeriodicalIF":3.1,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12010-024-05165-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Succinylome Profiling the Function and Distribution of Lysine Succinylation in Saccharopolyspora erythraea 糖多孢子菌琥珀酰化的功能和分布。
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-08 DOI: 10.1007/s12010-024-05176-y
Xiang Ke, Xing Jiang, Muhammad Hammad Hussain, Xiwei Tian, Ju Chu
{"title":"Succinylome Profiling the Function and Distribution of Lysine Succinylation in Saccharopolyspora erythraea","authors":"Xiang Ke,&nbsp;Xing Jiang,&nbsp;Muhammad Hammad Hussain,&nbsp;Xiwei Tian,&nbsp;Ju Chu","doi":"10.1007/s12010-024-05176-y","DOIUrl":"10.1007/s12010-024-05176-y","url":null,"abstract":"<div><p>As a novel protein post-translational modification, lysine succinylation is widely involved in metabolism regulation. To describe succinylated lysine’s physiological functions and distribution patterns in <i>Saccharopolyspora erythraea</i>, a large and global protein succinylome was identified in a hypersuccinylated strain E3ΔsucC, using high-resolution 4D label-free mass spectrometry. Bioinformatic analysis was conducted to examine the succinylated proteins further in this study. The results showed that succinylated proteins were identified to be predominantly involved in protein synthesis, central carbon and nitrogen metabolism, and secondary metabolism. The process of lysine succinylation was found intricately regulated by a delicate interplay of factors, such as the relative abundance of lysine within the protein, the strategic positioning of polar amino acids flanking the succinylated sites, and the degree to which lysine residues are exposed to the solvent, thereby shaping the landscape of post-translational modifications. This systematic analysis has represented the global analysis of lysine succinylation in <i>S. erythraea</i> and has provided an important resource for exploring the function and regulation of lysine succinylation in <i>S. erythraea</i> and likely in all actinomycetes.</p></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2610 - 2623"},"PeriodicalIF":3.1,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Proteases from an Amazonian Mushroom Species: A Mycotechnological Alternative for the Production of Milk Coagulant 一种亚马逊蘑菇的蛋白酶:一种生产乳凝固剂的真菌技术。
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-08 DOI: 10.1007/s12010-024-05155-3
Ana Kezia Pimentel de Brito, Samara Cláudia Picanço Batista, Laynah Pimenta, Elliza Emilly Perrone Barbosa, Salomão Rocha Martim, Maria Francisca Simas Teixeira
{"title":"Proteases from an Amazonian Mushroom Species: A Mycotechnological Alternative for the Production of Milk Coagulant","authors":"Ana Kezia Pimentel de Brito,&nbsp;Samara Cláudia Picanço Batista,&nbsp;Laynah Pimenta,&nbsp;Elliza Emilly Perrone Barbosa,&nbsp;Salomão Rocha Martim,&nbsp;Maria Francisca Simas Teixeira","doi":"10.1007/s12010-024-05155-3","DOIUrl":"10.1007/s12010-024-05155-3","url":null,"abstract":"<div><p>Edible mushrooms have been used as sustainable sources of proteases of industrial interest. The aim of this research was to investigate the influence of different culture media on mycelial growth and the potential of an Amazonian mushroom species, <i>Auricularia fuscosuccinea</i> DPUA 1624, in the biosynthesis of bovine milk coagulant enzymes. The species was cultivated on Sabouraud agar, malt, glucose, and peptone agar, malt extract agar, and glucose and peptone agar, supplemented with yeast extract for mycelial development. Enzyme biosynthesis was evaluated by submerged fermentation. Subsequently, the cultures were incubated at 28 °C for 8 days. Proteolytic and coagulant activities were determined using 1% azocasein solution and milk powder as substrates, respectively. In the results of radial growth speed of <i>A. fuscosuccinea</i>, the values were significant in the GYP and SAB + YE culture media. However, GYP agar favored the growth and mycelial vigor of <i>A. fuscosuccinea</i>; therefore, this medium was selected to obtain inoculum in the tests. In submerged fermentation, the MGYP medium favored the synthesis of proteases for <i>A. fuscosuccinea</i> and synthesized coagulant proteases in 100% of the media, in which significant activity was observed in SAB + YE. The significant production of coagulant proteases of <i>A. fuscosuccinea</i> was obtained under the following conditions: inoculum size 10%, 8 days of fermentation period, and 8 days of inoculum age. The results indicate that <i>A. fuscosuccinea</i> DPUA 1624 has potential for use in industrial manufacturing, especially in dairy products.</p></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2598 - 2609"},"PeriodicalIF":3.1,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of Fold-Promoting Mutation and Signal Peptide Screening on Recombinant Glucan 1,4-Alpha-maltohydrolase Secretion in Pichia pastoris 促折突变及信号肽筛选对毕赤酵母分泌重组葡聚糖1,4- α -麦芽水解酶的影响
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-08 DOI: 10.1007/s12010-024-05145-5
Siyi Wang, Kai Zhu, Pulin Liu
{"title":"Effect of Fold-Promoting Mutation and Signal Peptide Screening on Recombinant Glucan 1,4-Alpha-maltohydrolase Secretion in Pichia pastoris","authors":"Siyi Wang,&nbsp;Kai Zhu,&nbsp;Pulin Liu","doi":"10.1007/s12010-024-05145-5","DOIUrl":"10.1007/s12010-024-05145-5","url":null,"abstract":"<div><p>Glucan 1,4-alpha-maltohydrolase (3.2.1.133, GMH) is an important biocatalyst in the baking industry, which could delay the retrogradation of bread and improve its cold-storage durability. In the present study, a newly cloned <i>Thgmh</i> was characterized and secreted by <i>Pichia pastoris</i> (<i>Komagataella pastoris</i>). After computationally assisted rational design that promotes peptide folding, the maltogenic activity in supernatant was enhanced 1.6-fold in comparison with the base strain. The signal leading sequence screening and the gene dosage increment further improved secretion by approximately 6.4-fold. The purified rationally designed ThGMHs exhibited maximal activity against soluble starch at pH 7.0 and 60 ℃, and maltose is the main catalytic product. In a 5-L bioreactor, conventional fed-batch fermentation resulted in 6130 U mL<sup>−1</sup> extracellular maltogenic activity. Therefore, a promising strain for GMH production was developed, which provides a useful reference for the secretory production of other industrial enzymes.</p></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2579 - 2597"},"PeriodicalIF":3.1,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Therapeutic Potential of Suaeda japonica Makino Leaf Extract Against Obesity in 3T3-L1 Preadipocytes and HFD-Induced C57BL/6 J Mice Suaeda japonica牧野叶提取物对3T3-L1前脂肪细胞和hfd诱导的C57BL/ 6j小鼠肥胖的治疗作用
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-07 DOI: 10.1007/s12010-024-05170-4
Ajithan Chandrasekaran, Yongsam Jeon, Seo-Young Kim, Dong-Hoon Seo, Heung Joo Yuk, Eunjung Son, Dong-Seon Kim, Seung-Hyung Kim, Geung-Joo Lee
{"title":"Therapeutic Potential of Suaeda japonica Makino Leaf Extract Against Obesity in 3T3-L1 Preadipocytes and HFD-Induced C57BL/6 J Mice","authors":"Ajithan Chandrasekaran,&nbsp;Yongsam Jeon,&nbsp;Seo-Young Kim,&nbsp;Dong-Hoon Seo,&nbsp;Heung Joo Yuk,&nbsp;Eunjung Son,&nbsp;Dong-Seon Kim,&nbsp;Seung-Hyung Kim,&nbsp;Geung-Joo Lee","doi":"10.1007/s12010-024-05170-4","DOIUrl":"10.1007/s12010-024-05170-4","url":null,"abstract":"<div><p>The worldwide obesity prevalence is increasing, affecting around 4 million individuals annually. This research critically evaluated the anti-obesity efficacy of the Korean mudflat halophyte herb <i>Suaeda japonica</i> (<i>Suaeda japonica</i> Makino). In the obese mice model, the administration of 200 mg/kg b.w. of <i>S. japonica</i> extract (SJE) significantly mitigated obesity by modulating body and organ weight, food efficiency ratio, energy expenditure, multiple blood chemistry parameters, lipid accumulation, adipose tissue hypertrophy, and various gene expressions associated with lipogenesis and thermogenesis. The significant obesity control (80%) of the aforementioned concentration of SJE treatment in mice mimics the plant-derived commercial anti-obesity drug <i>Garcinia cambogia</i> (<i>Garcinia gummi-gutta</i>) (80%, 245 mg/kg) b.w. Since SJE has not been extensively studied for obesity management, this study demonstrated that it might influence physiological, biochemical, and molecular pathways to combat obesity and related metabolic illnesses.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2555 - 2578"},"PeriodicalIF":3.1,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Co-encapsulation of Creatininase, Creatinase, and Sarcosine Oxidase in Yeast Spore for Creatinine Degradation 酵母孢子中肌酸酐酶、肌酸酶和肌氨酸氧化酶的共包封降解肌酸酐。
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-07 DOI: 10.1007/s12010-024-05163-3
Jun Kong, XiaoLong Han, HuaPing Pan, MeiLing Lei, ShuQi Qi
{"title":"Co-encapsulation of Creatininase, Creatinase, and Sarcosine Oxidase in Yeast Spore for Creatinine Degradation","authors":"Jun Kong,&nbsp;XiaoLong Han,&nbsp;HuaPing Pan,&nbsp;MeiLing Lei,&nbsp;ShuQi Qi","doi":"10.1007/s12010-024-05163-3","DOIUrl":"10.1007/s12010-024-05163-3","url":null,"abstract":"<div><p>Creatinine clearance is used to reflect the glomerular filtration rate to assess kidney function. Creatinine degradation-related enzymes have been used for creatinine detection in clinical medicine. The mixture of spores encapsulating either creatininase or creatinase or sarcosine oxidase could mediate a three-step reaction to produce hydrogen peroxide from creatinine. In this study, to achieve consecutive and efficient creatinine detection, degradation enzymes creatininase, creatinase, and sarcosine oxidase were co-encapsulated in a single <i>Saccharomyces cerevisiae</i> spore. The co-encapsulation spores performed high specific activity and enzymatic properties and converted creatinine to H<sub>2</sub>O<sub>2</sub>, which was 160% higher than the mixture of spores that individually expressed these three enzymes. The detection condition of co-encapsulation was optimized for the store at room temperature and resistance to environmental stresses. The <i>S. cerevisiae</i> spores can co-encapsulate enzyme families and catalyze consecutive reactions in the spore wall, having potential application prospects.</p></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2544 - 2554"},"PeriodicalIF":3.1,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An In Silico Approach to Uncover Selective JAK1 Inhibitors for Breast Cancer from Life Chemicals Database 从Life Chemicals数据库中发现乳腺癌选择性JAK1抑制剂的计算机方法
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-06 DOI: 10.1007/s12010-024-05109-9
Sruthy Sathish, Honglae Sohn, Thirumurthy Madhavan
{"title":"An In Silico Approach to Uncover Selective JAK1 Inhibitors for Breast Cancer from Life Chemicals Database","authors":"Sruthy Sathish,&nbsp;Honglae Sohn,&nbsp;Thirumurthy Madhavan","doi":"10.1007/s12010-024-05109-9","DOIUrl":"10.1007/s12010-024-05109-9","url":null,"abstract":"<div><p>JAK1, a key regulator of multiple oncogenic pathways, is a sought-out target, and its expression in immune cells and tumour-infiltrating lymphocytes (TILs) is associated with a favorable prognosis in breast cancer. JAK1 activates IL-6 via ERBB2 receptor tyrosine kinase signalling and promotes metastatic cancer and STAT3 activation in breast cancer cells. Hence, targeting JAK1 in breast cancer is being explored as a potential therapeutic strategy. A comprehensive in silico approach was utilised in this study to identify selective JAK1 inhibitors from the Life chemicals database. First, we utilised an anticancer focussed library and performed molecular docking to screen against JAK1 protein. The top 10 compounds from docking were taken for cross-docking, to assess the selectivity towards JAK1 target. Lipinski’s RO5 was checked for eliminating the compounds that violate rules. Toxicity, biological activity and reactivity for the identified best compounds were predicted by Protox-II server, PASS server and cDFT analysis respectively. MD simulations were carried out to examine the stability and dynamic behaviour of the top leads, including the long-term stability of the ligand-receptor complex and any conformational changes. Lastly, the MM/PBSA method was used to determine the binding free energy of the protein–ligand complex. Our in silico approach has yielded a promising set of compounds F2638-0133, F3408-0020 and F5833-7435 with the potential to selectively target JAK1, a critical player in breast cancer progression. The docking, simulation and MM/PBSA results were compared with standard drug abrocitinib. Identified compounds exhibit favorable binding interactions, electronic properties and robust stability profiles compared to standard drug, making them promising leads for further experimental validation.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":465,"journal":{"name":"Applied Biochemistry and Biotechnology","volume":"197 4","pages":"2508 - 2543"},"PeriodicalIF":3.1,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142930378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Multi Targeted Activity of Cocculus hirsutus through Modulation of DPP-IV and PTP-1B Leading to Enhancement of Glucose Uptake and Attenuation of Lipid Accumulation 通过调节DPP-IV和PTP-1B促进毛毛球藻葡萄糖摄取和脂质积累的多靶点活性
IF 3.1 4区 生物学
Applied Biochemistry and Biotechnology Pub Date : 2025-01-06 DOI: 10.1007/s12010-024-05142-8
D. Bhuvaneswari, B. Riitvek, B. S. Lakshmi
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