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}
A novel series of sulphonamide–imidazole hybrid derivatives (12a–12l) was rationally designed, synthesized, and evaluated for antibacterial activity against Gram-positive bacteria, Bacillus subtilis and Staphylococcus aureus. The antibacterial potential was assessed using the broth microdilution method, with streptomycin serving as the reference drug. Among the synthesized compounds, 12a, 12c, 12d, 12f, and 12h demonstrated notable antibacterial activity, exhibiting inhibition zones of 16–19 mm (B. subtilis) and 15–20 mm (S. aureus), with MIC values ranging from 4.58 to 9.56 µg/mL, comparable to that of streptomycin (6.14–6.25 µg/mL). To further understand their mechanism of action, molecular docking studies were conducted against the FimH lectin domain of Escherichia coli K12 (PDB ID: 4XO8). Compounds 12a and 12b displayed strong binding affinities (−7.92 and −7.18 kcal/mol, respectively), forming key hydrogen bonds with active site residues, validating the design rationale. Structure–activity relationship (SAR) analysis indicated that electron-withdrawing and sterically favorable substituents on the sulphonamide ring enhance antibacterial potency. Additionally, in silico ADME and toxicity predictions revealed that most compounds exhibited favorable drug-likeness, with the exception of 12l, which showed potential reproductive toxicity. These findings highlight the sulphonamide–imidazole hybrids—particularly 12a, 12c, 12d, 12f, and 12h—as promising leads for further optimization as antibacterial agents targeting resistant Gram-positive pathogens.
{"title":"Synthesis and molecular docking of sulphonamide-imidazole derivatives as potential antibacterial agents","authors":"Rajashekar Reddy Nimmareddy , Rajitha Nimmareddy , Narender Reddy Modugu , M.D. Khaja Moinoddin , Lavanya Jilla , Kommera Rajani Kumar","doi":"10.1016/j.cdc.2025.101205","DOIUrl":"10.1016/j.cdc.2025.101205","url":null,"abstract":"<div><div>A novel series of sulphonamide–imidazole hybrid derivatives (<strong>12a–12l</strong>) was rationally designed, synthesized, and evaluated for antibacterial activity against Gram-positive bacteria, <em>Bacillus subtilis</em> and <em>Staphylococcus aureus</em>. The antibacterial potential was assessed using the broth microdilution method, with streptomycin serving as the reference drug. Among the synthesized compounds, <strong>12a, 12c, 12d, 12f,</strong> and <strong>12h</strong> demonstrated notable antibacterial activity, exhibiting inhibition zones of 16–19 mm (<em>B. subtilis</em>) and 15–20 mm (<em>S. aureus</em>), with MIC values ranging from 4.58 to 9.56 µg/mL, comparable to that of streptomycin (6.14–6.25 µg/mL). To further understand their mechanism of action, molecular docking studies were conducted against the FimH lectin domain of <em>Escherichia coli</em> K12 (PDB ID: 4XO8). Compounds <strong>12a</strong> and <strong>12b</strong> displayed strong binding affinities (−7.92 and −7.18 kcal/mol, respectively), forming key hydrogen bonds with active site residues, validating the design rationale. Structure–activity relationship (SAR) analysis indicated that electron-withdrawing and sterically favorable substituents on the sulphonamide ring enhance antibacterial potency. Additionally, in silico ADME and toxicity predictions revealed that most compounds exhibited favorable drug-likeness, with the exception of <strong>12l</strong>, which showed potential reproductive toxicity. These findings highlight the sulphonamide–imidazole hybrids—particularly <strong>12a, 12c, 12d, 12f, and 12h</strong>—as promising leads for further optimization as antibacterial agents targeting resistant Gram-positive pathogens.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101205"},"PeriodicalIF":2.7,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145003981","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 : 2025-08-31DOI: 10.1016/j.cdc.2025.101204
Bala Koteswara Rao P , Pravin R Bhansali , Vijaykumar Chollety , Somaiah Nalla
A new series of various aryl thiazole amine incorporated quinazoline (10a-j) derivatives and their structures are characterized by 1HNMR, 13CNMR and mass spectral data. Further, all the newly developed (10a-j) 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) & 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 10a, 10g, 10h, 10i and 10j exhibited more potent activity. Mainly, one compound 10j displayed superior anticancer activity than the positive control.
{"title":"Design, synthesis and anticancer evaluation of various aryl thiazole amino quinazoline derivatives as anticancer agents","authors":"Bala Koteswara Rao P , Pravin R Bhansali , Vijaykumar Chollety , 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) & 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":"2025-08-31","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}
Argan oil (AO) extraction processes including mechanical pressing and artisanal methods have a direct influence on the chemical composition and the oil oxidative stability. This study examines the impact of different extraction techniques on the composition, quality, and stability of AO. Four types of AO were prepared from the same batch of kernels. The first is an edible oil obtained by mechanical pressing from roasted kernels (EPAO); the second is a cosmetic oil, produced using the same method from unroasted kernels (CPAO); the third is an artisanal edible oil (AEAO); and the fourth is an artisanal edible oil made from nuts regurgitated by goats (AEAOG).
The outcomes reveal that the extraction processes used significantly (p < 0.05) impacted the chemical quality and oxidative stability of the AO samples. Free fatty acids content (FFA) varied from 0.20 to 0.25 g/100 g, peroxide value (PV) from 0.52 to 1.48 mEq O2/kg, and coefficients extinctions K232 and K270 from 1.13 to 1.39 and 0.18 to 0.25, respectively. Saponification (SV) and iodine (IV) values ranged from 193.14 to 193.78 mg KOH/g and from 100.88 to 103.30 g I2/100 g, respectively. Fatty acid analysis shows that saturated fatty acids (SFA) oscillated between 18.52 ± 0.20 and 19.52 ± 0.77 g/100 g, while unsaturated fatty acids (UFA) range was between 79.9 ± 0.72 and 80.75 ± 0.30 g/100 g. Among the sterols, schottenol was present in the highest concentrations, ranging from 44 to 47 g/100 g. Tocopherol levels ranged from 659.90 to 765.90 mg/kg, β-carotene from 11.45 to 20.50 mg/kg, and phospholipids from 0.07 to 3.41 mg/kg.
Accelerated oxidation tests, carried out using the Rancimat method at temperatures ranging from 363 to 413 K (90 to 140 °C) under an air flow of 20 L/h, were used to determine the kinetic parameters of the oils. At room temperature, EPAO showed the highest oxidative stability, with an induction time of 22 ± 3 months, followed by AEAO and AEAOG, both with 15 ± 2 months. However, CPAO showed a lower stability, with an induction time of 11 ± 1 months, requiring special storage precautions.
{"title":"Evaluating the effects of extraction method on physicochemical properties and shelf-life of argan (Argania spinosa L. Skeels) Oil","authors":"Abderrahim Asbbane , Jamila Gagour , Otmane Hallouch , El Hassan Sakar , Rabha Aissa , Saïd Gharby","doi":"10.1016/j.cdc.2025.101203","DOIUrl":"10.1016/j.cdc.2025.101203","url":null,"abstract":"<div><div>Argan oil (AO) extraction processes including mechanical pressing and artisanal methods have a direct influence on the chemical composition and the oil oxidative stability. This study examines the impact of different extraction techniques on the composition, quality, and stability of AO. Four types of AO were prepared from the same batch of kernels. The first is an edible oil obtained by mechanical pressing from roasted kernels (EPAO); the second is a cosmetic oil, produced using the same method from unroasted kernels (CPAO); the third is an artisanal edible oil (AEAO); and the fourth is an artisanal edible oil made from nuts regurgitated by goats (AEAOG).</div><div>The outcomes reveal that the extraction processes used significantly (<em>p</em> < 0.05) impacted the chemical quality and oxidative stability of the AO samples. Free fatty acids content (FFA) varied from 0.20 to 0.25 g/100 g, peroxide value (PV) from 0.52 to 1.48 mEq O<sub>2</sub>/kg, and coefficients extinctions K<sub>232</sub> and K<sub>270</sub> from 1.13 to 1.39 and 0.18 to 0.25, respectively. Saponification (SV) and iodine (IV) values ranged from 193.14 to 193.78 mg KOH/g and from 100.88 to 103.30 g I<sub>2</sub>/100 g, respectively. Fatty acid analysis shows that saturated fatty acids (SFA) oscillated between 18.52 ± 0.20 and 19.52 ± 0.77 g/100 g, while unsaturated fatty acids (UFA) range was between 79.9 ± 0.72 and 80.75 ± 0.30 g/100 g. Among the sterols, schottenol was present in the highest concentrations, ranging from 44 to 47 g/100 g. Tocopherol levels ranged from 659.90 to 765.90 mg/kg, β-carotene from 11.45 to 20.50 mg/kg, and phospholipids from 0.07 to 3.41 mg/kg.</div><div>Accelerated oxidation tests, carried out using the Rancimat method at temperatures ranging from 363 to 413 K (90 to 140 °C) under an air flow of 20 L/h, were used to determine the kinetic parameters of the oils. At room temperature, EPAO showed the highest oxidative stability, with an induction time of 22 ± 3 months, followed by AEAO and AEAOG, both with 15 ± 2 months. However, CPAO showed a lower stability, with an induction time of 11 ± 1 months, requiring special storage precautions.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101203"},"PeriodicalIF":2.7,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922439","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 : 2025-08-12DOI: 10.1016/j.cdc.2025.101202
Douw Gerbrand Faurie, Kasturie Premlall, Lawrence Kipyegon Koech
This article reports high-resolution data of T1.15Fe and V75Ti10Zr7.5Ni7.5 hydride-forming metals specifically. However, the data for LaNi4.8Sn0.2, LaNi4.9Sn0.1, and La0.8Ce0.2Ni5 have also been shared in the same repository. The data was generated using a model published by Lototskyy in 2016 and a computational solving method published by Faurie & Premlall in 2025. From this, MATLAB scripts were generated and used to generate the high-density isotherm data for dissemination. This article aims to make the high-resolution isotherm data and associated MATLAB scripts for segment calculations available to the broader scientific community. Sharing the isotherm data eliminates the need for the regeneration of the isotherm data for the specific metal hydrides. Furthermore, it enables the possible development of models by providing a larger dataset to consider. Especially for the future generation of metal hydride neural network isotherm models, which require large datasets.
{"title":"High-resolution simulated metal hydride pressure-concentration-temperature isotherm data with software","authors":"Douw Gerbrand Faurie, Kasturie Premlall, Lawrence Kipyegon Koech","doi":"10.1016/j.cdc.2025.101202","DOIUrl":"10.1016/j.cdc.2025.101202","url":null,"abstract":"<div><div>This article reports high-resolution data of T1.15Fe and V75Ti10Zr7.5Ni7.5 hydride-forming metals specifically. However, the data for LaNi4.8Sn0.2, LaNi4.9Sn0.1, and La0.8Ce0.2Ni5 have also been shared in the same repository. The data was generated using a model published by Lototskyy in 2016 and a computational solving method published by Faurie & Premlall in 2025. From this, MATLAB scripts were generated and used to generate the high-density isotherm data for dissemination. This article aims to make the high-resolution isotherm data and associated MATLAB scripts for segment calculations available to the broader scientific community. Sharing the isotherm data eliminates the need for the regeneration of the isotherm data for the specific metal hydrides. Furthermore, it enables the possible development of models by providing a larger dataset to consider. Especially for the future generation of metal hydride neural network isotherm models, which require large datasets.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101202"},"PeriodicalIF":2.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144879612","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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