Chemical Data Collections最新文献_第2页

Oxadiazole-thiadiazole hybrid analogues as potential anti-diabetic and anti-Alzheimer’s agents: synthesis, in vitro biological evaluation, in silico molecular docking and ADME Analysis 作为潜在抗糖尿病和抗阿尔茨海默病药物的恶二唑-噻二唑杂化类似物：合成、体外生物学评价、硅分子对接和ADME分析

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2025-12-18 DOI: 10.1016/j.cdc.2025.101220

Muhammad Shahid Nadeem , Sundas Tariq , Hayat Ullah , Imran Kazmi , Mustafa A. Zeyadi , Fazal Rahim , Syed Adnan Ali Shah

A new series of oxadiazole-thiadiazole hybrid analogs were synthesized, characterized by NMR, HR-EIMS and tested for acetylcholinesterase, butyrylcholinesterase, α-amylase and α-glucosidase inhibition. All analogues showed good inhibitory potentials with varying degree of cholinesterase inhibition potentials ranging in between 6.20 ± 0.18 to 23.20 ± 0.18 µM (AChE) and 5.40 ± 0.20 to 29.08 ± 0.03 µM (BuChE) when compared with standard drug allanzanthane having IC₅₀ values 14.11 ± 0.03 µM and 16.02 ± 0.24 µM, respectively. All the analogues also displayed varying range of inhibitory potentials against α-glucosidase and α-amylase with IC₅₀ values ranging between 6.02 ± 0.10 to 27.40 ± 0.20 (α-glucosidase) and 5.07 ± 0.04 to 30.40 ± 0.20 µM (α-amylase) as compared to standard drug acarbose (IC₅₀ = 14.11 ± 0.03 µM and 18.05 ± 0.10 µM, respectively). Limited structure activity relationship were established which is mainly based on the nature and position of substituents on phenyl ring. Molecular docking study were carried out to examine binding sites interactions of most active scaffolds with both targeted enzymes and ADMET analysis were performed to study the drug likeness properties.

合成了一系列新的恶二唑-噻二唑杂化类似物，通过NMR、HR-EIMS对其进行了表征，并对其乙酰胆碱酯酶、丁基胆碱酯酶、α-淀粉酶和α-葡萄糖苷酶的抑制作用进行了测试。与标准药物allanzanthane相比，所有类似物均表现出良好的抑制电位，分别为6.20±0.18 ~ 23.20±0.18µM （AChE）和5.40±0.20 ~ 29.08±0.03µM (BuChE)， IC50值分别为14.11±0.03µM和16.02±0.24µM。与标准药物阿卡波糖（IC50分别为14.11±0.03µM和18.05±0.10µM）相比，所有类似物对α-葡萄糖苷酶和α-淀粉酶均表现出不同范围的抑制电位，IC50分别为6.02±0.10 ~ 27.40±0.20µM （α-葡萄糖苷酶）和5.07±0.04 ~ 30.40±0.20µM （α-淀粉酶）。主要根据苯环上取代基的性质和位置建立了有限的构效关系。通过分子对接研究大多数活性支架与靶向酶的结合位点相互作用，并通过ADMET分析研究药物相似性。

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引用次数: 0

GC–MS metabolomic dataset of Zingiber officinale and Zingiber cassumunar essential oils with antibacterial activity 具有抗菌活性的药用生姜和香薷精油的GC-MS代谢组学数据集

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2025-12-01 DOI: 10.1016/j.cdc.2025.101217

Hendri Wasito , Amelia Rizqa Fauziyah , Aprilia Nur Tasfiyati , Harris Antonius , Yuli Widyastuti , Abdi Wira Septama

Antibiotic resistance poses a global health challenge, driving the search for novel antibacterial agents. Plant-derived essential oils offer promising potential due to their diverse bioactive constituents. This study investigates the essential oils of Zingiber cassumunar and Zingiber officinale, traditionally recognized for their medicinal properties. Metabolite profiling was conducted using a non-targeted gas chromatography–mass spectrometry (GC–MS) metabolomics approach combined with chemometrics, while antibacterial activity against Escherichia coli, Salmonella typhi, Shigella sonnei, and Bacillus cereus was assessed via the broth microdilution method. The synergistic effect with tetracycline was evaluated using the checkerboard assay. A total of 169 metabolites were detected, with 85 putatively annotated. Z. officinale oil demonstrated stronger antibacterial activity (MIC 7.8–15.6 μg/mL) and synergistic interaction with tetracycline (FICI 0.61). These findings highlight the potential of Zingiber essential oils as alternative antibacterial agents and underscore the utility of metabolomics for elucidating their bioactive profiles.

抗生素耐药性是一个全球性的健康挑战，促使人们寻找新的抗菌剂。植物源性精油因其多种生物活性成分而具有广阔的应用前景。本研究研究了传统上公认具有药用价值的木香姜和药用姜的精油。采用非靶向气相色谱-质谱（GC-MS）代谢组学方法结合化学计量学进行代谢物分析，同时通过肉汤微量稀释法评估其对大肠杆菌、伤寒沙门氏菌、索尼氏志贺氏菌和蜡样芽孢杆菌的抗菌活性。采用棋盘法评价其与四环素的协同作用。共检测到169种代谢物，其中85种推定注释。山茱萸油具有较强的抗菌活性（MIC值7.8 ~ 15.6 μg/mL），与四环素具有协同作用（FICI值0.61）。这些发现突出了生姜精油作为替代抗菌剂的潜力，并强调了代谢组学在阐明其生物活性谱方面的效用。

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引用次数: 0

Design, synthesis and biological evaluation of amide derivatives of 1,3,4-oxadiazol-pyridine-pyrimidine Derivatives as Anticancer Agents 抗癌药物1,3,4-恶二唑-吡啶-嘧啶酰胺衍生物的设计、合成及生物学评价

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2025-12-18 DOI: 10.1016/j.cdc.2025.101218

V.Vijaya Lakshmi , Ravi Subban , Hemalatha Devi , Thangamani Arumugam , Nalla Somaiah , Laxminarayana Eppakayala

A new series of amide derivatives of 1,3,4-oxadiazol-pyridine-pyrimidine (12a-j) and their structures are confirmed by ¹HNMR, ¹³CNMR and mass spectral data. Further, these were screened against four human cancer cell lines including of human breast cancer cell line (MCF-7), human lung cancer cell line (A549), human colon cancer cell line (Colo-205) and human ovarian cancer cell line (A2780) by employing of MTT assay, and the obtained results were expressed with IC₅₀ µM. Most of the tested compounds were exhibited remarkable anticancer properties as compared with etoposide (Etoposide) used as positive control. The results were summarized in Table 1. According the results, the IC₅₀ values ranges of compounds from 0.12±0.042 µM to 5.79±1.02 µM, as well as etoposide (Etoposide) showed values ranges from 0.17 ± 0.034 µM to 3.34 ± 0.152 µM, respectively. Among them, five derivatives 12a, 12b, 12c, 12d and 12e were displayed more potent anticancer activity than etoposide (Etoposide). In which one compound 12a was showed most promising activity.

用1HNMR、13CNMR和质谱数据证实了一系列新的1,3,4-恶二唑-吡啶-嘧啶（12a-j）酰胺衍生物及其结构。采用MTT法对人乳腺癌细胞株（MCF-7）、人肺癌细胞株（A549）、人结肠癌细胞株（Colo-205）和人卵巢癌细胞株（A2780）进行筛选，得到的结果在IC50µM下表达。与作为阳性对照的依托泊苷（etoposide）相比，大多数被测化合物表现出显著的抗癌特性。结果总结于表1。结果表明，化合物的IC50值范围为0.12±0.042µM ~ 5.79±1.02µM，依托泊苷（etoposide）的IC50值范围为0.17±0.034µM ~ 3.34±0.152µM。其中，12a、12b、12c、12d和12e 5个衍生物的抗癌活性均高于依托泊苷（etoposide）。其中一个化合物12a显示出最有希望的活性。

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引用次数: 0

Synthesis and biological evaluation of aryl incorporated (pyridin-4-yl)-1,3,4-oxadiazol-2-yl)oxazolo[5,4-b]pyridine derivatives as anticancer agents 芳基结合（吡啶-4-基）-1,3,4-恶二唑-2-基)恶唑[5,4-b]吡啶衍生物抗癌剂的合成及生物学评价

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2025-12-14 DOI: 10.1016/j.cdc.2025.101219

Palreddy Reshma , Saikrishna Balabadra , Swapna Maarepalli

A new library of aryl incorporated (pyridin-4-yl)-1,3,4-oxadiazol-2-yl)oxazolo[5,4-b]pyridine (9a-j) compounds are developed to explore new heterocyclic scaffolds with potential anticancer properties. The structural novelty of these hybrids arises from the strategic combination of an oxazolo[5,4-b]pyridine core with a 1,3,4-oxadiazole linker and diverse aryl moieties—an arrangement not previously investigated for anticancer applications. All synthesized compounds were thoroughly characterized by analytical and spectroscopic techniques. Further, the anticancer activity of the newly prepared compounds (9a-j) was assessed against a panel of four human cancer cell lines like human breast cancer (MCF-7), human lung cancer (A549), human colon cancer (Colo-205) & human ovarian cancer (A2780) by using of the MTT assay, and the results are compared with the known chemotherapeutic agent etoposide. All the investigated derivatives displayed moderate to good activity. Notably, compounds 9a, 9 g, 9 h, 9i, and 9j showed the most promising results, with compound 9j demonstrating exceptional potency across the tested models.

为了探索新的具有潜在抗癌特性的杂环支架，建立了一个新的芳基结合（吡啶-4-基）-1,3,4-恶二唑-2-基)恶唑[5,4-b]吡啶（9a-j）化合物文库。这些杂合体的结构新颖源于恶唑[5,4-b]吡啶核心与1,3,4-恶二唑连接体和多种芳基基团的战略性组合，这种排列以前未被研究用于抗癌应用。所有合成的化合物都通过分析和光谱技术进行了彻底的表征。此外，采用MTT法对新制备的化合物（9a-j）对人乳腺癌（MCF-7）、人肺癌（A549）、人结肠癌（Colo-205）和人卵巢癌（A2780） 4种人类癌细胞系的抗癌活性进行了评价，并与已知的化疗药物依托opo苷进行了比较。所研究的衍生物均表现出中等至良好的活性。值得注意的是，化合物9a、9g、9h、9i和9j显示出最有希望的结果，其中化合物9j在所有测试模型中都表现出优异的效力。

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引用次数: 0

Synthesis, biological evaluation, and computational analysis of fused bis-thiadiazole analogues as potential anti-Alzheimer’s and antidiabetic agents 作为潜在抗阿尔茨海默病和抗糖尿病药物的融合双噻二唑类似物的合成、生物学评价和计算分析

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2025-11-26 DOI: 10.1016/j.cdc.2025.101215

Muhammad Shahid Nadeem , Sundas Tariq , Jalaluddin Azam Khan , Shakoor Ahmad , Hayat Ullah , Gaurav Gupta , Misbah Ullah Khan , Fazal Rahim , Khushi Muhammad

Fused bis-thiadiazole analogues (1–20) was synthesized, characterized through ¹HNMR, ¹³CNMR and HR-EIMS and evaluated against acetylcholinesterase, butyrylcholinesterase, α-glucosidase and α-amylase enzymes. All compounds demonstrated inhibitory activity against AChE and BuChE, with IC₅₀ values ranging from 4.20 to 27.05 µM and 6.40 to 32.08 µM, respectively as compared to reference drug Allanzanthane (IC₅₀ = 14.11 and 16.02 µM, respectively). In a similar manner, significant inhibition was observed against α-glucosidase and α-amylase, with IC₅₀ values ranging from 3.30 to 29.20 µM and 7.07 to 32.40 µM, respectively as compared to standard drug acarbose (IC₅₀ = 14.11 and 18.05 µM). Analogues 8 and 12 emerged as most effective inhibitors of AChE and BuChE, while analogues 1 and 5 exhibited the highest activity against α-glucosidase and α-amylase enzymes. Molecular docking was conducted, revealing strong binding affinities and favourable interactions of most active derivatives within active sites of their respective target enzymes.

合成了融合双噻唑类似物（1-20），通过1HNMR、13CNMR和HR-EIMS对其进行了表征，并对乙酰胆碱酯酶、丁基胆碱酯酶、α-葡萄糖苷酶和α-淀粉酶进行了评价。所有化合物都表现出对AChE和BuChE的抑制活性，与参比药物Allanzanthane （IC₅₀分别= 14.11和16.02µM）相比，IC₅₀值分别为4.20至27.05µM和6.40至32.08µM。以类似的方式，观察到对α-葡萄糖苷酶和α-淀粉酶的显着抑制作用，与标准药物阿卡波糖（IC₅₀= 14.11和18.05µM）相比，IC₅₀值分别为3.30至29.20µM和7.07至32.40µM。类似物8和12对AChE和BuChE的抑制作用最强，而类似物1和5对α-葡萄糖苷酶和α-淀粉酶的抑制作用最强。通过分子对接，发现大多数活性衍生物在各自靶酶的活性位点内具有较强的结合亲和力和良好的相互作用。

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引用次数: 0

Design, synthesis, computational evaluation and kinetic study of benzofuran-derived thiazolotriazole derivatives as potential anti-urease agents 苯并呋喃衍生噻唑三唑类抗脲酶药物的设计、合成、计算评价及动力学研究

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2025-11-27 DOI: 10.1016/j.cdc.2025.101216

Shawkat Hayat , Hayat Ullah , Fazal Rahim , Muhammad Haroon Hamed , Amina Qureshi , Shakoor Ahmad , Misbah Ullah Khan , Muhammad Sajid , Naveed Iqbal , Mahmoud A. Abdelaziz

We synthesised a series of benzofuran-derived thiazole-triazole-fused derivatives, characterized through different techniques such as ¹HNMR, ¹³CNMR and HR-EIMS and evaluated against urease enzyme. All analogues showed good inhibitory potential, having IC₅₀ values that ranged from 1.10 to 17.90 µM as compared to the reference drug thiourea (IC₅₀ = 21.86 µM). Analogues 1, 2, 3, 5, 6 and 13 (IC₅₀ = 4.20, 3.30, 1.10, 1.40, 1.40 and 2.60 µM, respectively) showed many folds greater urease inhibitory potential than the reference drug thiourea. Structure-activity relationship was established by examining the various substitution types and patterns on the phenyl ring. Molecular modelling studies of the most potent inhibitors in the urease active site suggested multiple binding interactions with different amino acid residues. DFT, ADME and kinetic analysis was also carried out, which clearly indicated that all compounds are potent urease inhibitors and can be potential lead compounds in drug designing.

我们合成了一系列苯并呋喃衍生的噻唑-三唑融合衍生物，通过不同的技术如1HNMR， 13CNMR和HR-EIMS进行了表征，并对脲酶进行了评价。所有类似物均表现出良好的抑制潜力，与参比药物硫脲（IC50 = 21.86µM）相比，IC50值在1.10 ~ 17.90µM之间。类似物1、2、3、5、6和13 （IC50分别为4.20、3.30、1.10、1.40、1.40和2.60µM）显示出比参比药物硫脲高数倍的脲酶抑制潜力。通过考察苯基环上的各种取代类型和模式，建立了构效关系。对脲酶活性位点最有效的抑制剂的分子模拟研究表明，它们与不同的氨基酸残基存在多种结合相互作用。DFT、ADME和动力学分析表明，所有化合物都是有效的脲酶抑制剂，可能成为药物设计中的潜在先导化合物。

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引用次数: 0

Crystal structure, Hirshfeld surface analysis and antioxidant activity of a thiocyanato-incorporated copper(II) chelate based on a tridentate N2O donor Schiff base 基于三齿N2O施主席夫碱的硫氰酸铜螯合物的晶体结构、Hirshfeld表面分析和抗氧化活性

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2025-12-26 DOI: 10.1016/j.cdc.2025.101221

Roji J. Kunnath , Jinsa Mary Jacob , E. Manoj , M. Sithambaresan , Keerthana Narayanan , Rakesh K․E․ , Tony Francis , M.R.Prathapachandra Kurup

The present study explores the synthesis, characterization and detailed analysis of a copper(II) chelate [Cu(bsde)NCS], derived from the in-situ condensation of 3,5-dibromosalicylaldehyde and N,N-dimethylethylenediamine, incorporating a pseudohalide, thiocyanate (NCS^-). The characterization techniques combined single crystal X-ray diffraction, electronic, FT-IR and EPR spectroscopy. SCXRD analysis reveals that the complex crystallized in the monoclinic space group P2₁/n, with a slightly distorted square planar geometry around the copper(II). The EPR spectroscopy revealed an axial spectrum with g_|| > g_⊥, suggesting a distorted square planar geometry. Further insights into crystal packing and intermolecular interactions were gained through Hirshfeld surface analysis. In addition, the antioxidant activity of the complex using the DPPH radical scavenging assay, revealed promising free radical quenching efficiency.

本研究探讨了铜（II）螯合物[Cu(bsde)NCS]的合成、表征和详细分析，该螯合物由3,5-二溴水杨醛和N，N-二甲基乙二胺原位缩合而成，并含有假卤化物硫氰酸盐（NCS-）。表征技术结合了单晶x射线衍射、电子、FT-IR和EPR光谱。SCXRD分析表明，该配合物在单斜空间群P21/n中结晶，铜（II）周围呈轻微扭曲的方形平面几何形状。EPR光谱显示了一个具有g|| >； g⊥的轴向光谱，表明它是一个扭曲的方形平面几何。通过赫什菲尔德表面分析，进一步深入了解晶体堆积和分子间相互作用。此外，利用DPPH自由基清除实验对该配合物的抗氧化活性进行了研究，显示出了良好的自由基猝灭效果。

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引用次数: 0

Design, synthesis and anticancer activity of chalcone derivatives of pyrazolo[1,5-a]pyridine-1,3,4-oxadiazole 吡唑[1,5-a]吡啶-1,3,4-恶二唑查尔酮衍生物的设计、合成及其抗癌活性

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2025-11-25 DOI: 10.1016/j.cdc.2025.101214

Krishna Babu Alapati , Dasari Sravani , B.B.V. Sailaja , B. Saritha , Somaiah Nalla

A library of chalcone derivatives of pyrazolo[1,5-a]pyridine-1,3,4-oxadiazoles (11a-j) and its chemical structure are characterised by analytical data. Further, the in vitro anticancer effects of the newly synthesised compounds 11a-j were evaluated against four human cancer cell lines, including MCF-7 (human breast cancer), A549 (human lung cancer), Colo-205 (human colon cancer) & A2780 (human ovarian cancer), by employing the MTT method and the known chemotherapeutic drug candidate etoposide used as a positive control. Most of the tested compounds displayed remarkable anticancer activity with respect to cancer cell lines. Among all the derivatives, five derivatives (11a, 11b, 11g, 11i & 11j) possessed more potent activity as compared with the positive control. Amongst them, one compound, 11j, showed the most promising activity.

用分析数据对吡唑[1,5- A]吡啶-1,3,4-恶二唑（11a-j）查尔酮衍生物库及其化学结构进行了表征。此外，新合成的化合物11a-j通过MTT法和已知的化疗候选药物依托oposide作为阳性对照，对四种人类癌细胞系(包括MCF-7（人类乳腺癌），A549（人类肺癌），Colo-205（人类结肠癌）和A2780（人类卵巢癌）进行了体外抗癌效果评价。大多数被测化合物对癌细胞系显示出显著的抗癌活性。其中5个衍生物（11a、11b、11g、11i和11j）的活性较阳性对照更强。其中，化合物11j的活性最有希望。

引用次数: 0

Synthesis and characterization of single crystal XRD of polymeric sodium ferric EDTA monohydrate complex by solvent evaporation approach 溶剂蒸发法制备聚合物EDTA铁钠一水配合物及单晶XRD表征

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2026-02-01 Epub Date: 2026-01-09 DOI: 10.1016/j.cdc.2026.101222

S. Vimala , J. Rosaline Vimala , V.T. Paventhan

A novel polymeric sodium ferric EDTA monohydrate complex was synthesized through a solvent evaporation approach and thoroughly characterized by single-crystal X-ray diffraction (XRD), infrared (IR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, electron spin resonance (ESR) and thermogravimetric analysis (TGA). Single-crystal XRD revealed a three-dimensional polymeric structure where Fe(III) is seven-coordinated by the EDTA ligand and a water molecule forming a distorted pentagonal bipyramidal geometry, while sodium ions bridge carboxylate groups, extended by lattice water. The IR and UV-Vis spectra confirmed successful chelation via nitrogen and carboxylate oxygens and the ESR signal at g ≈ 4.3 substantiated the high-spin state of Fe(III). TGA demonstrated stepwise thermal decomposition, starting with water loss followed by breakdown of the organic matrix. The study showcases how structural design at the molecular level leads to stable, functional polymeric networks, addressing current gaps in Fe(III)EDTA and paving the way for their application in catalysis and bioavailable iron materials.

采用溶剂蒸发法合成了一种新型聚合物铁钠EDTA一水配合物，并用单晶x射线衍射（XRD）、红外（IR）光谱、紫外-可见（UV-Vis）光谱、电子自旋共振（ESR）和热重分析（TGA）对其进行了表征。单晶XRD显示了三维聚合物结构，其中Fe（III）由EDTA配体和水分子七配位形成扭曲的五边形双锥体几何形状，而钠离子桥接羧酸基团，由晶格水延伸。红外光谱和紫外可见光谱证实了Fe（III）通过氮和羧酸氧成功螯合，g≈4.3的ESR信号证实了Fe（III）的高自旋态。热重分析证明了逐步热分解，从失水开始，然后是有机基质的分解。该研究展示了分子水平上的结构设计如何导致稳定、功能的聚合物网络，解决了Fe(III)EDTA的电流缺口，并为其在催化和生物可利用铁材料中的应用铺平了道路。

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引用次数: 0

Molecular interaction of posaconazole with human serum albumin: a spectroscopic and computational approach 泊沙康唑与人血清白蛋白的分子相互作用：光谱和计算方法

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-12-01 Epub Date: 2025-10-29 DOI: 10.1016/j.cdc.2025.101209

Shravya Rao Madku , Bijaya Ketan Sahoo , K. Lavanya , Ragaiahgari Srinivas Reddy , Anna Tanuja Safala Bodapati , Rajdeep Chowdhury

Understanding drug–protein interactions is essential for optimizing pharmacokinetic properties and therapeutic efficacy. In this study, the binding mechanism of the antifungal drug posaconazole (PZA) with human serum albumin (HSA) was systematically investigated using a combination of spectroscopic techniques and molecular docking. UV–visible spectroscopy indicated complex formation, as evidenced by a hyperchromic shift upon HSA addition. Fluorescence quenching studies revealed significant interaction between PZA and HSA, with binding and quenching constants in the range of 10⁴ M⁻¹. Thermodynamic parameters (ΔH° = 2.676 kJ mol⁻¹; ΔS° = −19.30 J mol⁻¹ K⁻¹) suggest that the binding process is primarily driven by hydrophobic forces, van der Waals interactions, and electrostatic attractions. Molecular docking analysis further confirmed the spontaneous binding of PZA at a site between subdomains IIA and IIB of HSA, located between the classical binding sites I and II. Circular dichroism (CD) spectroscopy showed that the secondary structure of HSA remained largely unaltered upon drug binding, indicating minimal conformational change. These findings provide valuable insights into the molecular basis of PZA–HSA interactions, with implications for drug design and delivery.

了解药物-蛋白质相互作用对于优化药代动力学性质和治疗效果至关重要。本研究采用光谱技术和分子对接相结合的方法，系统研究了抗真菌药物泊沙康唑（PZA）与人血清白蛋白（HSA）的结合机制。紫外可见光谱学表明络合物的形成，证明了在加入HSA后的高色移。荧光猝灭研究显示PZA和HSA之间有显著的相互作用，其结合常数和猝灭常数在10⁴M⁻¹范围内。热力学参数（ΔH°= 2.676 kJ mol⁻¹；ΔS°=−19.30 jmol⁻¹K⁻¹）表明，这种结合过程主要是由疏水力、范德华相互作用和静电吸引驱动的。分子对接分析进一步证实PZA在HSA亚结构域IIA和IIB之间的一个位点自发结合，该位点位于经典结合位点I和II之间。圆二色性（CD）光谱显示，HSA的二级结构在药物结合后基本保持不变，表明构象变化很小。这些发现为PZA-HSA相互作用的分子基础提供了有价值的见解，对药物设计和给药具有指导意义。

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引用次数: 0