Pub Date : 2025-12-01DOI: 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
Reactions of 5-(3-hydroxyphenyl)-1,3,4-oxadiazole-2(3H)-thione with various alkyl halides were performed, leading to the formation of novel S-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, 1H NMR, and 13C NMR spectroscopy. Additionally, the antimicrobial activities of the S-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.
{"title":"Synthesis and structures of S-alkyl derivatives 5-(3-hydroxyphenyl)-1,3,4-oxadiazole","authors":"R.Ya. Okmanov , A.A. Ziyaev , T.T. Toshmurodov , U.S. Makhmudov , A.G. Eshimbetov , S.A. Sasmakov , 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}
Pub Date : 2025-12-01DOI: 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
A new series of amide derivatives of 1,2,3-triazole-oxazole-pyrazoles (12a-j) 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 (10) and various types of aromatic carboxylic acids (11a-j) 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 12a, 12b, 12c & 12d were displayed most promising activity. Predominantly, one compound 12a 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 IC50 values of 0.44 ± 0.068 µM; 0.12 ± 0.071 µM; 0.53 ± 0.037 µM & 0.33 ± 0.086 µM.
{"title":"Design, synthesis and anticancer evaluation of amide derivatives of 1,2,3-triazole-oxazole-pyrazoles as anticancer agents","authors":"Srilatha Kornepati , Bhuvan Tej Mandava , G Jeevan Raghavendra , Venkatarama Venugopal Durvasula , Dontina Ganga Bhavani , Choragudi Chandrasekhar , 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> & <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 & 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}
Pub Date : 2025-11-27DOI: 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.
{"title":"Design, synthesis, computational evaluation and kinetic study of benzofuran-derived thiazolotriazole derivatives as potential anti-urease agents","authors":"Shawkat Hayat , Hayat Ullah , Fazal Rahim , Muhammad Haroon Hamed , Amina Qureshi , Shakoor Ahmad , Misbah Ullah Khan , Muhammad Sajid , Naveed Iqbal , Mahmoud A. Abdelaziz","doi":"10.1016/j.cdc.2025.101216","DOIUrl":"10.1016/j.cdc.2025.101216","url":null,"abstract":"<div><div>We synthesised a series of benzofuran-derived thiazole-triazole-fused derivatives, characterized through different techniques such as <sup>1</sup>HNMR, <sup>13</sup>CNMR and HR-EIMS and evaluated against urease enzyme. All analogues showed good inhibitory potential, having IC<sub>50</sub> values that ranged from 1.10 to 17.90 µM as compared to the reference drug thiourea (IC<sub>50</sub> = 21.86 µM). Analogues <strong>1, 2, 3, 5, 6</strong> and <strong>13</strong> (IC<sub>50</sub> = 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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101216"},"PeriodicalIF":2.7,"publicationDate":"2025-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735170","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}
Pub Date : 2025-11-26DOI: 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.
{"title":"Synthesis, biological evaluation, and computational analysis of fused bis-thiadiazole analogues as potential anti-Alzheimer’s and antidiabetic agents","authors":"Muhammad Shahid Nadeem , Sundas Tariq , Jalaluddin Azam Khan , Shakoor Ahmad , Hayat Ullah , Gaurav Gupta , Misbah Ullah Khan , Fazal Rahim , Khushi Muhammad","doi":"10.1016/j.cdc.2025.101215","DOIUrl":"10.1016/j.cdc.2025.101215","url":null,"abstract":"<div><div>Fused <em>bis</em>-thiadiazole analogues (<strong>1–20</strong>) was synthesized, characterized through <sup>1</sup>HNMR, <sup>13</sup>CNMR 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 <strong>8</strong> and <strong>12</strong> emerged as most effective inhibitors of AChE and BuChE, while analogues <strong>1</strong> and <strong>5</strong> 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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101215"},"PeriodicalIF":2.7,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735171","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}
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.
{"title":"Design, synthesis and anticancer activity of chalcone derivatives of pyrazolo[1,5-a]pyridine-1,3,4-oxadiazole","authors":"Krishna Babu Alapati , Dasari Sravani , B.B.V. Sailaja , B. Saritha , Somaiah Nalla","doi":"10.1016/j.cdc.2025.101214","DOIUrl":"10.1016/j.cdc.2025.101214","url":null,"abstract":"<div><div>A library of chalcone derivatives of pyrazolo[1,5-a]pyridine-1,3,4-oxadiazoles (<strong>11a-j</strong>) and its chemical structure are characterised by analytical data. Further, the <em>in vitro</em> anticancer effects of the newly synthesised compounds <strong>11a-j</strong> 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 (<strong>11a, 11b, 11g, 11i</strong> & <strong>11j</strong>) possessed more potent activity as compared with the positive control. Amongst them, one compound, <strong>11j,</strong> showed the most promising activity.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101214"},"PeriodicalIF":2.7,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788376","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}
Pub Date : 2025-11-06DOI: 10.1016/j.cdc.2025.101211
Kumar A C , Madalambika , Rangaswamy J , BharathKumar P M , Priyanka R Patil , Mallappa Shalavadi , Nagaraja Naik
A series of fifteen quinoline-linked N-acetylated 1,3,4-oxadiazole derivatives (4a–4o) were synthesized and structurally characterized using 1H NMR , 13C NMR , and mass spectrometry. Their in vivo anxiolytic potential was evaluated using the elevated plus maze (EPM) model in mice. Compounds 4d and 4h exhibited significant anxiolytic activity, with compound 4h demonstrating a time spent in open arms of 160.2 ± 2.48 s, 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. In silico 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 (4h) demonstrated the FMO energy of difference (ΔE) of 7.67 eV and electronic distribution was depicted by computing Molecular Electrostatic Potential (MEP) map. These findings suggest that oxadiazole derivatives, particularly compound 4h, may serve as promising biological lead for the development of new anxiolytic agents.
{"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 , Madalambika , Rangaswamy J , BharathKumar P M , Priyanka R Patil , Mallappa Shalavadi , 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":"2025-11-06","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}
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.
{"title":"Molecular interaction of posaconazole with human serum albumin: a spectroscopic and computational approach","authors":"Shravya Rao Madku , Bijaya Ketan Sahoo , K. Lavanya , Ragaiahgari Srinivas Reddy , Anna Tanuja Safala Bodapati , 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":"2025-10-29","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}
Pub Date : 2025-10-28DOI: 10.1016/j.cdc.2025.101210
K V Sayana, T Vishwanath
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.
{"title":"Development and characterization of biodegradable PVA-Starch electrospun films for potential mulch applications","authors":"K V Sayana, 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":"2025-10-28","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}
Pub Date : 2025-10-20DOI: 10.1016/j.cdc.2025.101208
Ahmed G.S Al-Azzawi , Ahmed Iraqi , Ahmed M. Sadoon , Omar M. Esmaeel , Ivan B. Karomi
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 (Eg opt) 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
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 (Eg elec) can be fine-tuned through the incorporation of linkers into the polymer chains. It can be observed that PPADTENT had a lower Eg elec 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.
{"title":"Experimental and theoretical study of linker effects on electrochemical and optical properties of alternating conjugated polymers","authors":"Ahmed G.S Al-Azzawi , Ahmed Iraqi , Ahmed M. Sadoon , Omar M. Esmaeel , 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":"2025-10-20","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}
This study reports the syntheses of graphene oxide (GO), reduced graphene oxide (rGO), and a composite of zirconium oxide and rGO (ZrO2/rGO). The rGO was procured via a microwave-assisted green synthesis technique. Nyctanthes arbor-tristis (Parijat) leaf extract was employed as the primary reductant, leveraging their phytochemicals as reducing and capping agents. To ensure effective reduction of GO layers, l-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 ZrO2/rGO composite. Power density of 6300 W/kg was achieved, indicating the composite's potential for rapid energy delivery.
{"title":"Green synthesis of zirconium oxide/reduced graphene oxide (ZrO2/rGO) composite using Nyctanthes arbor-tritis for high-performance supercapacitor application","authors":"Suveksha Tamang , Gunja Prasad , Joydeep Biswas , 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":"2025-09-13","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}
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