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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
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
{"title":"Synthesis and characterization of single crystal XRD of polymeric sodium ferric EDTA monohydrate complex by solvent evaporation approach","authors":"S. Vimala ,&nbsp;J. Rosaline Vimala ,&nbsp;V.T. Paventhan","doi":"10.1016/j.cdc.2026.101222","DOIUrl":"10.1016/j.cdc.2026.101222","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101222"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
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
{"title":"Molecular interaction of posaconazole with human serum albumin: a spectroscopic and computational approach","authors":"Shravya Rao Madku ,&nbsp;Bijaya Ketan Sahoo ,&nbsp;K. Lavanya ,&nbsp;Ragaiahgari Srinivas Reddy ,&nbsp;Anna Tanuja Safala Bodapati ,&nbsp;Rajdeep Chowdhury","doi":"10.1016/j.cdc.2025.101209","DOIUrl":"10.1016/j.cdc.2025.101209","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101209"},"PeriodicalIF":2.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Development and characterization of biodegradable PVA-Starch electrospun films for potential mulch applications 生物可降解聚乙烯醇-淀粉静电纺丝膜的开发和表征
IF 2.7
Chemical Data Collections Pub Date : 2025-12-01 Epub Date: 2025-10-28 DOI: 10.1016/j.cdc.2025.101210
K V Sayana, T Vishwanath
{"title":"Development and characterization of biodegradable PVA-Starch electrospun films for potential mulch applications","authors":"K V Sayana,&nbsp;T Vishwanath","doi":"10.1016/j.cdc.2025.101210","DOIUrl":"10.1016/j.cdc.2025.101210","url":null,"abstract":"<div><div>Mulching films are widely employed in agriculture to conserve soil moisture, regulate temperature, and suppress weed growth. Yet, the dominance of polyethylene and other petroleum-derived plastics has led to persistent environmental pollution due to their non-degradable nature. Biodegradable polymers are being explored as sustainable substitutes, with poly(vinyl alcohol) (PVA) and starch receiving significant attention owing to their non-toxicity, biodegradability, and ability to form films. In this work, combined PVA–starch films were produced via electrospinning and systematically examined for their structural, thermal, mechanical, and degradation characteristics. Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) revealed strong polymer–polymer interactions and reduced crystallinity within the blends. Thermal stability and transition behaviours were assessed through differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). Scanning electron microscopy (SEM) confirmed uniform nanofiber formation, while tensile analysis demonstrated improved strength and flexibility compared with starch-only films. The X-ray Photoelectron Spectroscopy (XPS) was carried out to examine the surface chemical composition of the pure and degraded samples, confirming the changes in functional groups during degradation. Contact angle measurements reflected the hydrophilic surface nature, and soil burial experiments confirmed biodegradability through progressive weight loss. Overall, the findings indicate that electrospun PVA–starch films possess suitable mechanical, thermal, and degradation properties, supporting their potential as eco-friendly alternatives to conventional plastic mulch films.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101210"},"PeriodicalIF":2.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Green synthesis of zirconium oxide/reduced graphene oxide (ZrO2/rGO) composite using Nyctanthes arbor-tritis for high-performance supercapacitor application 绿色合成氧化锆/还原性氧化石墨烯(ZrO2/rGO)复合材料,用于高性能超级电容器应用
IF 2.7
Chemical Data Collections Pub Date : 2025-12-01 Epub Date: 2025-09-13 DOI: 10.1016/j.cdc.2025.101207
Suveksha Tamang , Gunja Prasad , Joydeep Biswas , Nayan Kamal Bhattacharyya
{"title":"Green synthesis of zirconium oxide/reduced graphene oxide (ZrO2/rGO) composite using Nyctanthes arbor-tritis for high-performance supercapacitor application","authors":"Suveksha Tamang ,&nbsp;Gunja Prasad ,&nbsp;Joydeep Biswas ,&nbsp;Nayan Kamal Bhattacharyya","doi":"10.1016/j.cdc.2025.101207","DOIUrl":"10.1016/j.cdc.2025.101207","url":null,"abstract":"<div><div>This study reports the syntheses of graphene oxide (GO), reduced graphene oxide (rGO), and a composite of zirconium oxide and rGO (ZrO<sub>2</sub>/rGO). The rGO was procured via a microwave-assisted green synthesis technique. <em>Nyctanthes arbor-tristis</em> (Parijat) leaf extract was employed as the primary reductant, leveraging their phytochemicals as reducing and capping agents. To ensure effective reduction of GO layers, <span>l</span>-ascorbic acid has been used as an auxiliary reducing agent. The mild reducing agent enables controlled reduction while preserving functional groups. The synthesized materials were characterized through optical, vibrational, and morphological analyses. Furthermore, electrochemical testing via cyclic voltammetry and galvanostatic charge-discharge revealed a specific capacitance of 210.58 F/g at 5 mV/s for the ZrO<sub>2</sub>/rGO composite. Power density of 6300 W/kg was achieved, indicating the composite's potential for rapid energy delivery.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101207"},"PeriodicalIF":2.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 structures of S-alkyl derivatives 5-(3-hydroxyphenyl)-1,3,4-oxadiazole s -烷基衍生物5-(3-羟基苯基)-1,3,4-恶二唑的合成与结构
IF 2.7
Chemical Data Collections Pub Date : 2025-12-01 Epub Date: 2025-11-14 DOI: 10.1016/j.cdc.2025.101212
R.Ya. Okmanov , A.A. Ziyaev , T.T. Toshmurodov , U.S. Makhmudov , A.G. Eshimbetov , S.A. Sasmakov , B. Tashkhodzhaev
{"title":"Synthesis and structures of S-alkyl derivatives 5-(3-hydroxyphenyl)-1,3,4-oxadiazole","authors":"R.Ya. Okmanov ,&nbsp;A.A. Ziyaev ,&nbsp;T.T. Toshmurodov ,&nbsp;U.S. Makhmudov ,&nbsp;A.G. Eshimbetov ,&nbsp;S.A. Sasmakov ,&nbsp;B. Tashkhodzhaev","doi":"10.1016/j.cdc.2025.101212","DOIUrl":"10.1016/j.cdc.2025.101212","url":null,"abstract":"<div><div>Reactions of 5-(3-hydroxyphenyl)-1,3,4-oxadiazole-2(3<em>H</em>)-thione with various alkyl halides were performed, leading to the formation of novel <em>S</em>-alkyl derivatives. The structures of the synthesized compounds were confirmed by single-crystal X-ray diffraction analysis. Comprehensive characterization was carried out using IR, UV–Vis, Mass, <sup>1</sup>H NMR, and <sup>13</sup>C NMR spectroscopy. Additionally, the antimicrobial activities of the <em>S</em>-alkyl derivatives were evaluated, revealing promising biological potential. Hirshfeld surface analysis indicated that O···H and N···H contacts are the most significant interactions in all structures, offering insights into their intermolecular packing. These findings contribute to the understanding of structure-activity relationships in 1,3,4-oxadiazole derivatives.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101212"},"PeriodicalIF":2.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145614774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design, synthesis and anticancer evaluation of various aryl thiazole amino quinazoline derivatives as anticancer agents 各种芳基噻唑氨基喹唑啉衍生物抗癌剂的设计、合成及抗癌评价
IF 2.7
Chemical Data Collections Pub Date : 2025-12-01 Epub Date: 2025-08-31 DOI: 10.1016/j.cdc.2025.101204
Bala Koteswara Rao P , Pravin R Bhansali , Vijaykumar Chollety , Somaiah Nalla
{"title":"Design, synthesis and anticancer evaluation of various aryl thiazole amino quinazoline derivatives as anticancer agents","authors":"Bala Koteswara Rao P ,&nbsp;Pravin R Bhansali ,&nbsp;Vijaykumar Chollety ,&nbsp;Somaiah Nalla","doi":"10.1016/j.cdc.2025.101204","DOIUrl":"10.1016/j.cdc.2025.101204","url":null,"abstract":"<div><div>A new series of various aryl thiazole amine incorporated quinazoline (<strong>10a-j</strong>) derivatives and their structures are characterized by <sup>1</sup>HNMR, <sup>13</sup>CNMR and mass spectral data. Further, all the newly developed (<strong>10a-j</strong>) derivatives are assessed for their preliminary anticancer activity against four human cancer cell lines, such as MCF-7(human breast cancer), A549 (human lung cancer), Colo-205 (human colon cancer) &amp; A2780 (human ovarian cancer) by employing the MTT method and etoposide (Etoposide) used as a positive control. Most of the screened compounds were displayed good to moderate activity as compared with etoposide (Etoposide). The IC50 values range from 0.02±0.0072 µM to 7.90±2.14 µM, and the positive control showed values ranging from 0.17 ± 0.034 µM to 3.34 ± 0.152 µM respectively. Among the tested derivatives, five compounds <strong>10a, 10<em>g</em>, 10h, 10i</strong> and <strong>10j</strong> exhibited more potent activity. Mainly, one compound <strong>10j</strong> displayed superior anticancer activity than the positive control.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101204"},"PeriodicalIF":2.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Experimental and theoretical study of linker effects on electrochemical and optical properties of alternating conjugated polymers 连接剂对交变共轭聚合物电化学和光学性能影响的实验和理论研究
IF 2.7
Chemical Data Collections Pub Date : 2025-12-01 Epub Date: 2025-10-20 DOI: 10.1016/j.cdc.2025.101208
Ahmed G.S Al-Azzawi , Ahmed Iraqi , Ahmed M. Sadoon , Omar M. Esmaeel , Ivan B. Karomi
{"title":"Experimental and theoretical study of linker effects on electrochemical and optical properties of alternating conjugated polymers","authors":"Ahmed G.S Al-Azzawi ,&nbsp;Ahmed Iraqi ,&nbsp;Ahmed M. Sadoon ,&nbsp;Omar M. Esmaeel ,&nbsp;Ivan B. Karomi","doi":"10.1016/j.cdc.2025.101208","DOIUrl":"10.1016/j.cdc.2025.101208","url":null,"abstract":"<div><div>Two novel π-extended conjugated copolymers with different linkers between an electron-rich donor (D) segment (dodecyloxy phenyl-anthracene-PAn) and an electron-deficient acceptor (A) segment (naphthothiadiazole -NT) were successfully designed and prepared by Sonogashira coupling reaction. Different π-linkers, acetylene (Ac) or acetylene–thiophene (Ac-TP) linker units, have been incorporated between (D) PA and (A) NT to fine-tune the electronic properties of Poly(9,10-bis(4-(dodecyloxy) phenyl) anthracene-2,6-diethynylene-alt-4,9- naphtho[2,3-c][1,2,5]thiadiazole) PPADENT and Poly(5,5ʼ-(9,10-bis(4-(dodecyloxy)phenyl)anthracene-2,6-diyl)bis(ethynyl-2-thienyl)-alt-4,9-naphtho[2,3-c][1,2,5]thiadiazole) PPADTENT, respectively. The resulting polymers were fully characterised using varied techniques, including UV–Vis, GPC, CV, TGA, XRD, and DFT calculations. This aims to investigate the linker's effect on the polymer's solubility, molecular weight, thermal, morphological, optical, and electrochemical characteristics. PPADTENT. Both polymers exhibited moderate Mw, resulting in low solubilities in organic solvents. This is due to the insertion of triple bond linkers over the conjugated polymer main chains. The absorption maxima of PPADENT and PPADTENT in the solid state are located at 670 and 702 nm, respectively. Therefore, PPADTENT exhibited a lower optical bandgap (E<sub>g opt</sub>) at 1.54 eV relative to its counterpart PPADENT, leading to red-shifted and broadened absorption of sunlight. The lowest optical bandgap for PPADTENT indicates a more extended electronic delocalisation on the</div><div>linker moieties (Ac-TP) compared to its counterpart polymer PPADENT. Furthermore, theoretical and experimental results for the obtained polymers indicated that the electrochemical band gap (E<sub>g elec</sub>) can be fine-tuned through the incorporation of linkers into the polymer chains. It can be observed that PPADTENT had a lower E<sub>g elec</sub> than that of its analogue PPADENT, owing to the insertion of the Ac-TP segment instead of the Ac linker over polymeric chains. This led to enhancing the donating ability of polymer chains, resulting in a change in the positions of LUMO and HOMO energy levels. This current research investigated the linker effects between the A and D units on the alternate A–D polymers and shed light on the design of new, novel alternating polymers with improved electronic properties. Our findings revealed that the introduction of Ac or Ac-TP linker is an effective method for manipulating the optical and electronic properties, which is considered a good candidate for solar applications. However, the main drawback is that it is difficult to fabricate a photovoltaic device from these polymers because of their low solubility in common organic solvents.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101208"},"PeriodicalIF":2.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145358997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design, synthesis and anticancer evaluation of amide derivatives of 1,2,3-triazole-oxazole-pyrazoles as anticancer agents 抗癌药物1,2,3-三唑-恶唑-吡唑酰胺类衍生物的设计、合成及抗癌评价
IF 2.7
Chemical Data Collections Pub Date : 2025-12-01 Epub Date: 2025-11-22 DOI: 10.1016/j.cdc.2025.101213
Srilatha Kornepati , Bhuvan Tej Mandava , G Jeevan Raghavendra , Venkatarama Venugopal Durvasula , Dontina Ganga Bhavani , Choragudi Chandrasekhar , Mandava Venkata Basaveswara Rao
{"title":"Design, synthesis and anticancer evaluation of amide derivatives of 1,2,3-triazole-oxazole-pyrazoles as anticancer agents","authors":"Srilatha Kornepati ,&nbsp;Bhuvan Tej Mandava ,&nbsp;G Jeevan Raghavendra ,&nbsp;Venkatarama Venugopal Durvasula ,&nbsp;Dontina Ganga Bhavani ,&nbsp;Choragudi Chandrasekhar ,&nbsp;Mandava Venkata Basaveswara Rao","doi":"10.1016/j.cdc.2025.101213","DOIUrl":"10.1016/j.cdc.2025.101213","url":null,"abstract":"<div><div>A new series of amide derivatives of 1,2,3-triazole-oxazole-pyrazoles <strong>(12a-j)</strong> were synthesized by the reaction between 4-(1-((2-(1-methyl-1H-pyrazol-4-yl)oxazol-4-yl)methyl)-1H-1,2,3-triazol-4-yl)aniline (<strong>10</strong>) and various types of aromatic carboxylic acids (<strong>11a-j)</strong> in the presence of HATU and DIPEA in THF at rt for 12 hrs. All the synthesized derivatives were evaluated for their anticancer activity against MCF-7 (breast cancer), A549 (lung cancer), Colo-205 (colon cancer) and A2780 (ovarian cancer) by utilizing of MTT assay. Here, we used the well-recognized anticancer drug candidate as etoposide as positive control. The obtained were compared with etoposide. Almost all these derivatives were exhibited remarkable anticancer activity. Among them, four compounds <strong>12a, 12b, 12c</strong> &amp; <strong>12d</strong> were displayed most promising activity. Predominantly, one compound <strong>12a</strong> with 3,4,5-trimethoxy electron donating group on the phenyl ring exhibited potent anticancer activity against MCF-7, A549, Colo-205 and A2780 cell lines with IC<sub>50</sub> values of 0.44 ± 0.068 µM; 0.12 ± 0.071 µM; 0.53 ± 0.037 µM &amp; 0.33 ± 0.086 µM.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101213"},"PeriodicalIF":2.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145680921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring quinoline tethered N-acetylated-1,3,4-oxadiazole hybrids as a promising anxiolytic agent: Synthesis, in vivo biological and in Silico studies 探索喹啉系链n -乙酰化-1,3,4-恶二唑复合物作为一种有前途的抗焦虑剂:合成、体内生物学和硅研究
IF 2.7
Chemical Data Collections Pub Date : 2025-12-01 Epub Date: 2025-11-06 DOI: 10.1016/j.cdc.2025.101211
Kumar A C , Madalambika , Rangaswamy J , BharathKumar P M , Priyanka R Patil , Mallappa Shalavadi , Nagaraja Naik
{"title":"Exploring quinoline tethered N-acetylated-1,3,4-oxadiazole hybrids as a promising anxiolytic agent: Synthesis, in vivo biological and in Silico studies","authors":"Kumar A C ,&nbsp;Madalambika ,&nbsp;Rangaswamy J ,&nbsp;BharathKumar P M ,&nbsp;Priyanka R Patil ,&nbsp;Mallappa Shalavadi ,&nbsp;Nagaraja Naik","doi":"10.1016/j.cdc.2025.101211","DOIUrl":"10.1016/j.cdc.2025.101211","url":null,"abstract":"<div><div>A series of fifteen quinoline-linked N-acetylated 1,3,4-oxadiazole derivatives <strong>(4a–4o)</strong> were synthesized and structurally characterized using <sup>1</sup>H NMR , <sup>13</sup>C NMR , and mass spectrometry. Their <em>in vivo</em> anxiolytic potential was evaluated using the elevated plus maze (EPM) model in mice. Compounds <strong>4d</strong> and <strong>4h</strong> exhibited significant anxiolytic activity, with compound <strong>4h</strong> demonstrating a time spent in open arms of <strong>160.2 ± 2.48 s</strong>, which was comparable to that of the standard drug diazepam (154.5 ± 3.77 s). Structure-activity relationship (SAR) analysis indicated that electron-donating substituents and the oxadiazole scaffold contributed positively to biological activity. Molecular docking studies revealed favourable interactions between these compounds and GABA receptor sites, supporting their mechanism of action. <em>In silico</em> ADME and toxicity assessments using SwissADME and ProTox-II (v3.0) predicted good oral bioavailability, drug-likeness, and low toxicity. In addition, Density Functional Theory (DFT) studies were carried out on lead compound <strong>(4h)</strong> demonstrated the FMO energy of difference (ΔE) of <strong>7.67</strong> eV and electronic distribution was depicted by computing Molecular Electrostatic Potential (MEP) map. These findings suggest that oxadiazole derivatives, particularly compound <strong>4h,</strong> may serve as promising biological lead for the development of new anxiolytic agents.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101211"},"PeriodicalIF":2.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145516580","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 molecular docking of sulphonamide-imidazole derivatives as potential antibacterial agents 潜在抗菌药物磺胺-咪唑衍生物的合成与分子对接
IF 2.7
Chemical Data Collections Pub Date : 2025-10-01 Epub Date: 2025-09-02 DOI: 10.1016/j.cdc.2025.101205
Rajashekar Reddy Nimmareddy , Rajitha Nimmareddy , Narender Reddy Modugu , M.D. Khaja Moinoddin , Lavanya Jilla , Kommera Rajani Kumar
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