Pub Date : 2026-03-01Epub Date: 2026-02-22DOI: 10.1016/j.cdc.2026.101233
Anna V. Ruseikina , Leonid A. Solovyov , Svetlana S. Volkova , Ruslan Zh. Kasseinov , Damir A. Safin
We report the first successful synthesis and characterization of a new polycrystalline compound, namely quaternary sulfide β-EuLuAgS3. The synthesis was carried out from stoichiometric mixtures of EuS, Lu2S3, Ag and S in a sealed ampoule at 1170 K. Compound β-EuLuAgS3 crystallizes in trigonal space group Rm with the unit cell parameters of a = 3.9784(7) Å and c = 9.985(2) Å. The crystal structure of the title compound exhibits a 3D framework of edge-sharing (Eu/Lu/Ag)S6 octahedra, where the metal cations Eu2+/Lu3+/Ag+ statistically occupy a single crystallographic site. Electronic structure studies confirmed the semiconducting nature of the material, with a band gap of 1.64 eV for direct and 1.18 eV for indirect transitions. Raman spectroscopy revealed characteristic vibrational modes between 150 and 500 cm–1, confirming the formation of a structurally ordered quaternary sulfide and providing a phononic fingerprint for the compound.
{"title":"A new quaternary sulfide semiconductor β-EuLuAgS3 with a photovoltaic-relevant band gap","authors":"Anna V. Ruseikina , Leonid A. Solovyov , Svetlana S. Volkova , Ruslan Zh. Kasseinov , Damir A. Safin","doi":"10.1016/j.cdc.2026.101233","DOIUrl":"10.1016/j.cdc.2026.101233","url":null,"abstract":"<div><div>We report the first successful synthesis and characterization of a new polycrystalline compound, namely quaternary sulfide <em>β</em>-EuLuAgS<sub>3</sub>. The synthesis was carried out from stoichiometric mixtures of EuS, Lu<sub>2</sub>S<sub>3</sub>, Ag and S in a sealed ampoule at 1170 K. Compound <em>β</em>-EuLuAgS<sub>3</sub> crystallizes in trigonal space group <em>R</em><span><math><mover><mn>3</mn><mo>¯</mo></mover></math></span><em>m</em> with the unit cell parameters of <em>a</em> = 3.9784(7) Å and <em>c</em> = 9.985(2) Å. The crystal structure of the title compound exhibits a 3D framework of edge-sharing (Eu/Lu/Ag)S<sub>6</sub> octahedra, where the metal cations Eu<sup>2+</sup>/Lu<sup>3+</sup>/Ag<sup>+</sup> statistically occupy a single crystallographic site. Electronic structure studies confirmed the semiconducting nature of the material, with a band gap of 1.64 eV for direct and 1.18 eV for indirect transitions. Raman spectroscopy revealed characteristic vibrational modes between 150 and 500 cm<sup>–1</sup>, confirming the formation of a structurally ordered quaternary sulfide and providing a phononic fingerprint for the compound.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101233"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147385047","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 : 2026-03-01Epub Date: 2026-01-15DOI: 10.1016/j.cdc.2026.101225
Paras Sahu , Syed Mohd Hussain , Md Sadullah , Kunal Ghosh
This work analyzes the effects of precursor concentration and deposition temperature on the surface and structural characteristics of zinc oxide (ZnO) thin films produced by aerosol-assisted chemical vapor deposition (AACVD). The results show an exponential rise in the deposition rate of ZnO films from 350 °C to 550 °C. Precursor concentration has a similar pattern, with a non-linear increase in deposition rate at precursor concentrations between 0.025 M and 0.15 M. The observed exponential and non-linear relationship between the rate of deposition, temperature of deposition, and concentration of the precursor solution has made it easier to control the thickness and quality of the film. These findings will lead to new developments in the future. According to FESEM, AFM, XPS, XRD, and UV–Vis characterizations, the ideal film had a thickness of 518.1 nm and an RMS roughness of 6.91 nm at 350 °C and 0.025 M. This work helps to optimize the production of ZnO thin films as electron-selective layers to enhance photovoltaic performance.
{"title":"ZnO thin films deposited by a custom-built AACVD system: Influence of deposition parameters on morphological and structural properties","authors":"Paras Sahu , Syed Mohd Hussain , Md Sadullah , Kunal Ghosh","doi":"10.1016/j.cdc.2026.101225","DOIUrl":"10.1016/j.cdc.2026.101225","url":null,"abstract":"<div><div>This work analyzes the effects of precursor concentration and deposition temperature on the surface and structural characteristics of zinc oxide (ZnO) thin films produced by aerosol-assisted chemical vapor deposition (AACVD). The results show an exponential rise in the deposition rate of ZnO films from 350 °C to 550 °C. Precursor concentration has a similar pattern, with a non-linear increase in deposition rate at precursor concentrations between 0.025 M and 0.15 M. The observed exponential and non-linear relationship between the rate of deposition, temperature of deposition, and concentration of the precursor solution has made it easier to control the thickness and quality of the film. These findings will lead to new developments in the future. According to FESEM, AFM, XPS, XRD, and UV–Vis characterizations, the ideal film had a thickness of 518.1 nm and an RMS roughness of 6.91 nm at 350 °C and 0.025 M. This work helps to optimize the production of ZnO thin films as electron-selective layers to enhance photovoltaic performance.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101225"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025531","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 : 2026-03-01Epub Date: 2026-01-14DOI: 10.1016/j.cdc.2026.101223
Misbah , Shawkat Hayat , Hayat Ullah , Fazal Rahim , Fazal Suhrab Gul , Abdur Rab , Naveed Iqbal , Muhammad Taha , Muhammad Sajid , Mahmoud A. Abdelaziz
Type 2 diabetes mellitus is a prevalent metabolic disorder characterized by chronic hyperglycemia resulting from impaired insulin secretion or action. Inhibition of α-amylase and α-glucosidase is a widely accepted approach for controlling postprandial glucose levels. In this study, a series of 1,3,4-thiadiazole-based Schiff base derivatives (1–15) was synthesized and structurally characterized using NMR and HR-EIMS techniques. All compounds were evaluated in vitro for their inhibitory activity against α-glucosidase and α-amylase, with IC₅₀ values ranging from 28.60 ± 0.30 to 66.70 ± 0.50 µM and 6.60 ± 0.30 to 30.50 ± 0.30 µM, respectively. Compound 2 exhibited the highest potency against both enzymes, surpassing the standard drug, acarbose. Molecular docking supported the experimental data, revealing strong interactions with essential active-site residues. Additionally, ADMET analysis confirmed favorable drug-likeness and safety profiles. These findings suggest that thiadiazole-based Schiff bases are promising candidates for the development of safer and more effective antidiabetic therapies.
{"title":"Thiadiazole-linked Schiff bases as promising a-glucosidase and a-amylase inhibitors: synthesis, molecular docking and ADME analysis","authors":"Misbah , Shawkat Hayat , Hayat Ullah , Fazal Rahim , Fazal Suhrab Gul , Abdur Rab , Naveed Iqbal , Muhammad Taha , Muhammad Sajid , Mahmoud A. Abdelaziz","doi":"10.1016/j.cdc.2026.101223","DOIUrl":"10.1016/j.cdc.2026.101223","url":null,"abstract":"<div><div>Type 2 diabetes mellitus is a prevalent metabolic disorder characterized by chronic hyperglycemia resulting from impaired insulin secretion or action. Inhibition of α-amylase and α-glucosidase is a widely accepted approach for controlling postprandial glucose levels. In this study, a series of 1,3,4-thiadiazole-based Schiff base derivatives (<strong>1–15</strong>) was synthesized and structurally characterized using NMR and HR-EIMS techniques. All compounds were evaluated <em>in vitro</em> for their inhibitory activity against α-glucosidase and α-amylase, with IC₅₀ values ranging from 28.60 ± 0.30 to 66.70 ± 0.50 µM and 6.60 ± 0.30 to 30.50 ± 0.30 µM, respectively. Compound 2 exhibited the highest potency against both enzymes, surpassing the standard drug, acarbose. Molecular docking supported the experimental data, revealing strong interactions with essential active-site residues. Additionally, ADMET analysis confirmed favorable drug-likeness and safety profiles. These findings suggest that thiadiazole-based Schiff bases are promising candidates for the development of safer and more effective antidiabetic therapies.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101223"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025583","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 : 2026-03-01Epub Date: 2026-02-05DOI: 10.1016/j.cdc.2026.101228
G. Kiruthiga , P. Sivajeyanthi , K. Balasubramani , R. Srinivasan , K. Thanikasalam
The title Schiff base compound (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)-3-methoxybenzohydrazide (DCHBMBH) crystal was grown by slow evaporation method. The title compound was characterized by single crystal X-ray diffraction, Hirshfeld surface analysis, FT-IR, 1H NMR and Frontier molecular orbital analysis. The crystal belongs to triclinic system with P-1 space group. The crystal structure is stabilized by N−H∙∙∙O, O−H∙∙∙O and C−H∙∙∙O hydrogen bonding interactions. Hirshfeld surface and fingerprint plot analyses were employed to investigate the intermolecular interactions within the crystal structures. The charge transfer interaction between donor and acceptor groups is revealed by the frontier molecular orbital energy gap. Molecular docking studies were carried out against bovine serum albumin (BSA) to investigate the interaction between DCHBMCH and the BSA macromolecule. There is a good agreement between theoretical and experimental values are demonstrated in this work.
{"title":"Synthesis, crystal structure, Hirshfeld surface, molecular docking and HOMO-LUMO energy levels of (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)-3-methoxybenzohydrazide","authors":"G. Kiruthiga , P. Sivajeyanthi , K. Balasubramani , R. Srinivasan , K. Thanikasalam","doi":"10.1016/j.cdc.2026.101228","DOIUrl":"10.1016/j.cdc.2026.101228","url":null,"abstract":"<div><div>The title Schiff base compound (<em>E</em>)-<em>N'</em>-(3,5-dichloro-2-hydroxybenzylidene)-3-methoxybenzohydrazide (DCHBMBH) crystal was grown by slow evaporation method. The title compound was characterized by single crystal X-ray diffraction, Hirshfeld surface analysis, FT-IR, <sup>1</sup>H NMR and Frontier molecular orbital analysis. The crystal belongs to triclinic system with P-1 space group. The crystal structure is stabilized by N−H∙∙∙O, O−H∙∙∙O and C−H∙∙∙O hydrogen bonding interactions. Hirshfeld surface and fingerprint plot analyses were employed to investigate the intermolecular interactions within the crystal structures. The charge transfer interaction between donor and acceptor groups is revealed by the frontier molecular orbital energy gap. Molecular docking studies were carried out against bovine serum albumin (BSA) to investigate the interaction between DCHBMCH and the BSA macromolecule. There is a good agreement between theoretical and experimental values are demonstrated in this work.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101228"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170919","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 : 2026-03-01Epub Date: 2026-01-11DOI: 10.1016/j.cdc.2026.101224
Aiman Bibi , Muhammad Shahid Nadeem , Bibi Nazia Murtaza , Saima Iftikhar , Imran Kazmi , Hayat Ullah , Shawkat Hayat , Khushi Muhammad , Shoaib Khan , Misbah Ullah Khan , Fazal Suhrab Gul , Fazal Rahim
The development of effective cholinesterase inhibitors remains a key therapeutic strategy for the management of neurodegenerative disorders such as Alzheimer’s disease. In this context, the present study aimed to design and synthesize structurally diverse oxadiazole-based analogues and evaluate their inhibitory potential against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). A series of substituted oxadiazole analogues (1–25) were synthesized and structurally characterized using ¹HNMR, ¹³CNMR, and HREI-MS techniques. The synthesized compounds were screened for their inhibitory activity against AChE and BuChE, exhibiting IC₅₀ values ranging from 14.11 ± 0.35 to 37.55 ± 0.14 µM for AChE and 17.15 ± 1.35 to 46.08 ± 0.43 µM for BuChE. Among the tested series, analogue 21 displayed the most potent dual inhibitory activity against AChE and BuChE (IC₅₀ = 14.11 ± 0.35 and 17.15 ± 1.35 µM, respectively). In contrast, analogue 25 showed the weakest inhibition, likely due to steric hindrance caused by the presence of a bulky benzyloxybenzene substituent. Furthermore, molecular docking studies were performed to elucidate the binding interactions of the most active analogues within the active sites of the target enzymes, providing structural insights that support the experimental findings.
{"title":"Potent cholinesterase inhibitors for alzheimer’s disease: synthesis, biological evaluation and computational analysis of novel oxadiazole analogues","authors":"Aiman Bibi , Muhammad Shahid Nadeem , Bibi Nazia Murtaza , Saima Iftikhar , Imran Kazmi , Hayat Ullah , Shawkat Hayat , Khushi Muhammad , Shoaib Khan , Misbah Ullah Khan , Fazal Suhrab Gul , Fazal Rahim","doi":"10.1016/j.cdc.2026.101224","DOIUrl":"10.1016/j.cdc.2026.101224","url":null,"abstract":"<div><div>The development of effective cholinesterase inhibitors remains a key therapeutic strategy for the management of neurodegenerative disorders such as Alzheimer’s disease. In this context, the present study aimed to design and synthesize structurally diverse oxadiazole-based analogues and evaluate their inhibitory potential against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). A series of substituted oxadiazole analogues (<strong>1–25</strong>) were synthesized and structurally characterized using ¹H<img>NMR, ¹³C<img>NMR, and HREI-MS techniques. The synthesized compounds were screened for their inhibitory activity against AChE and BuChE, exhibiting IC₅₀ values ranging from 14.11 ± 0.35 to 37.55 ± 0.14 µM for AChE and 17.15 ± 1.35 to 46.08 ± 0.43 µM for BuChE. Among the tested series, analogue 21 displayed the most potent dual inhibitory activity against AChE and BuChE (IC₅₀ = 14.11 ± 0.35 and 17.15 ± 1.35 µM, respectively). In contrast, analogue 25 showed the weakest inhibition, likely due to steric hindrance caused by the presence of a bulky benzyloxybenzene substituent. Furthermore, molecular docking studies were performed to elucidate the binding interactions of the most active analogues within the active sites of the target enzymes, providing structural insights that support the experimental findings.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101224"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996241","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 : 2026-03-01Epub Date: 2026-01-24DOI: 10.1016/j.cdc.2026.101227
G. Venkatesh , Khayala Mammadova , Alvina Sadigova , S. Balasubramaniyan , A. Manikandan , M. Santhamoorthy , D. Shanmugapriya , P. Vennila
The present study synthesized and analyzed two novel benzhydrazide derivatives, (E)-N'-(4-(1H-imidazol-1-yl)benzylidene)-4-hydroxybenzohydrazide (HIB) and (E)-4-hydroxy-N'-(4-(2-morpholinoethoxy)benzylidene)benzohydrazide (HMB), and their structures were characterized using NMR, FT-IR, Fluorescence, and UV-Vis spectroscopy. The NMR spectra, electronic properties, vibrational frequencies, and molecular geometries of the synthesized compounds were examined using DFT/B3LYP/6-31G(d,p) level and discussed their physical properties. Additionally, the compounds were tested against both positive and negative bacteria, and they demonstrated significant antibacterial activity. Antioxidant activity was assessed using the DPPH radical scavenging assay, demonstrating a dose-dependent response in both compounds, with HMB again exhibiting enhanced activity due to the presence of the morpholinoethoxy moiety. The anticancer activity was evaluated in vitro against HepG2 (liver) and A549 (lung) human cancer cell lines. The HMB and HIB compounds were subjected to molecular docking studies against the Penicillin-Binding Proteins (PBPs) of S. aureus and E. coli, aiming to assess their potential as antibacterial agents.
{"title":"Design, synthesis, and biological evaluation of novel benzhydrazide derivatives: Antibacterial, antioxidant and docking studies","authors":"G. Venkatesh , Khayala Mammadova , Alvina Sadigova , S. Balasubramaniyan , A. Manikandan , M. Santhamoorthy , D. Shanmugapriya , P. Vennila","doi":"10.1016/j.cdc.2026.101227","DOIUrl":"10.1016/j.cdc.2026.101227","url":null,"abstract":"<div><div>The present study synthesized and analyzed two novel benzhydrazide derivatives, (E)-N'-(4-(1H-imidazol-1-yl)benzylidene)-4-hydroxybenzohydrazide (HIB) and (E)-4-hydroxy-N'-(4-(2-morpholinoethoxy)benzylidene)benzohydrazide (HMB), and their structures were characterized using NMR, FT-IR, Fluorescence, and UV-Vis spectroscopy. The NMR spectra, electronic properties, vibrational frequencies, and molecular geometries of the synthesized compounds were examined using DFT/B3LYP/6-31G(d,p) level and discussed their physical properties. Additionally, the compounds were tested against both positive and negative bacteria, and they demonstrated significant antibacterial activity. Antioxidant activity was assessed using the DPPH radical scavenging assay, demonstrating a dose-dependent response in both compounds, with HMB again exhibiting enhanced activity due to the presence of the morpholinoethoxy moiety. The anticancer activity was evaluated <em>in vitro</em> against HepG2 (liver) and A549 (lung) human cancer cell lines. The HMB and HIB compounds were subjected to molecular docking studies against the Penicillin-Binding Proteins (PBPs) of <em>S. aureus</em> and <em>E. coli</em>, aiming to assess their potential as antibacterial agents.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101227"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170918","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 new library of 1,2,3-triazole ring incorporated (1,3,4-thiadiazol-2-yl)pyrimidin-5-yl)-3-(4-nitrophenyl)-1,2,4-thiadiazole (11a-j) have been designed and synthesized. Further, the anticancer activity of the newly synthesized compounds 11a-j is screened against a panel of four type’s human cancer cell lines such as PC3 (human prostate cancer), A549 (human lung cancer), MCF-7 (human breast cancer) and A2780 (human ovarian cancer) by employing the MTT method. The achieved outcomes were incorporated in Table 1, and were compared with etoposide as positive control. Almost all the tested derivatives displayed noticeable activity as etoposide. Among all, six compounds 11a, 11b, 11g, 11h, 11i and 11j displayed remarkable activity than positive control. Mainly, one compound 11a showed superior activity against PC3, A549, MCF-7 and A280 cell lines with IC50 values of 0.04±0.0087 µM; 0.06±0.0069 µM; 0.02±0.0054 µM & 0.22±0.0048 µM respectively.
{"title":"Design, synthesis and biological evaluation of 1,2,3-Triazole ring incorporated (1,3,4-thiadiazol-2-yl)pyrimidin-5-yl)-3-(4-nitrophenyl)-1,2,4-thiadiazole derivatives as anticancer agents","authors":"Batta Kondala Rao , Reddymasu Sreenivasulu , Somaiah Nalla , Kiranmayi Peddi","doi":"10.1016/j.cdc.2026.101232","DOIUrl":"10.1016/j.cdc.2026.101232","url":null,"abstract":"<div><div>A new library of 1,2,3-triazole ring incorporated (1,3,4-thiadiazol-2-yl)pyrimidin-5-yl)-3-(4-nitrophenyl)-1,2,4-thiadiazole (<strong>11a-j</strong>) have been designed and synthesized. Further, the anticancer activity of the newly synthesized compounds <strong>11a-j</strong> is screened against a panel of four type’s human cancer cell lines such as PC3 (human prostate cancer), A549 (human lung cancer), MCF-7 (human breast cancer) and A2780 (human ovarian cancer) by employing the MTT method. The achieved outcomes were incorporated in <strong>Table 1</strong>, and were compared with etoposide as positive control. Almost all the tested derivatives displayed noticeable activity as etoposide. Among all, six compounds <strong>11a, 11b, 11<em>g</em>, 11h, 11i</strong> and <strong>11j</strong> displayed remarkable activity than positive control. Mainly, one compound <strong>11a</strong> showed superior activity against PC3, A549, MCF-7 and A280 cell lines with IC<sub>50</sub> values of 0.04±0.0087 µM; 0.06±0.0069 µM; 0.02±0.0054 µM & 0.22±0.0048 µM respectively.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101232"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147385046","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 new series of aryl 1,3,4-oxadiazole–quinazoline hybrids (10a–j) was designed, synthesized, and evaluated for anticancer activity. The target compounds were prepared through a sequential amination, Suzuki coupling, oxadiazole ring construction, and final cross-coupling strategy, and their structures were confirmed by NMR, HRMS, and IR spectroscopy. The synthesized compounds were screened for in vitro cytotoxicity against four human cancer cell lines—MCF-7 (breast), A549 (lung), Colo-205 (colon), and A2780 (ovarian)—using the MTT assay, with etoposide as the reference drug. Compounds 10a, 10b, 10c and 10d exhibited significant anticancer activity. In particular, compound 10a, bearing a 3,4,5-trimethoxyphenyl moiety, demonstrated the most promising anticancer activity MCF-7, A549, Colo-205 and A2780 cell lines with IC50 values of 0.21 ± 0.042 µM, 0.03 ± 0.0085 µM, 0.13 ± 0.077 µM, and 0.48 ± 0.069 µM respectively. Further, Molecular docking studies against HDAC2 supported the biological results by revealing favorable binding interactions. These findings suggest that aryl 1,3,4-oxadiazole–quinazoline hybrids represent promising leads for further anticancer drug development.
{"title":"Synthesis, biological evaluation, and molecular docking studies of aryl 1,3,4-oxadiazole–quinazoline derivatives as anticancer agents","authors":"Umeshwar Reddy Yenna , Marri Pradeep kumar , Maheshwar Kundarapu , Vishweshwar Punna , Rajashekar Reddy Nimmareddy","doi":"10.1016/j.cdc.2026.101226","DOIUrl":"10.1016/j.cdc.2026.101226","url":null,"abstract":"<div><div>A new series of aryl 1,3,4-oxadiazole–quinazoline hybrids (<strong>10a–j</strong>) was designed, synthesized, and evaluated for anticancer activity. The target compounds were prepared through a sequential amination, Suzuki coupling, oxadiazole ring construction, and final cross-coupling strategy, and their structures were confirmed by NMR, HRMS, and IR spectroscopy. The synthesized compounds were screened for <em>in vitro</em> cytotoxicity against four human cancer cell lines—MCF-7 (breast), A549 (lung), Colo-205 (colon), and A2780 (ovarian)—using the MTT assay, with etoposide as the reference drug. Compounds <strong>10a, 10b, 10c</strong> and <strong>10d</strong> exhibited significant anticancer activity. In particular, compound <strong>10a</strong>, bearing a 3,4,5-trimethoxyphenyl moiety, demonstrated the most promising anticancer activity MCF-7, A549, Colo-205 and A2780 cell lines with IC<sub>50</sub> values of 0.21 ± 0.042 µM, 0.03 ± 0.0085 µM, 0.13 ± 0.077 µM, and 0.48 ± 0.069 µM respectively. Further, Molecular docking studies against HDAC2 supported the biological results by revealing favorable binding interactions. These findings suggest that aryl 1,3,4-oxadiazole–quinazoline hybrids represent promising leads for further anticancer drug development.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101226"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025568","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 : 2026-03-01Epub Date: 2026-02-02DOI: 10.1016/j.cdc.2026.101229
Nagi Reddy. K , Jyothi Mandala , Somaiah Nalla
A new series of chalcone derivatives of [1,2,4]triazolo[4,3-a]pyridines (13a-j) were synthesized by the reaction between 2-(5-(8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl)oxazole-5-carbaldehyde (11) intermediate and different types of aromatic ketones (12a-j) in the presence of piperidine in ethanol at reflux for 12 hrs time period. Further, these are screened against four human cancer cell lines such as human breast cancer cell line (MCF-7), human lung cancer cell line (A549), human colon cancer cell line (Colo-205) and human ovarian cancer cell line (A2780) by employing the MTT assay. The results are compared with etoposide as used as positive control. According the results most of the tested compounds showed good to moderate activity than positive control. The IC50 values ranges of compounds from 0.12±0.071 µM to 6.36±1.97 µM, as well as etoposide showed values ranges from 0.17 ± 0.034 µM to 3.34 ± 0.152 µM, respectively. Amongst, four compounds 13a, 13b, 13i & 13j exhibited remarkable activity than positive control. Specifically, the compound 13j with 3,5-dinitro electron withdrawing substituent on the phenyl ring displayed most promising activity against MCF-7, A549, Colo-205 and A2780 cell lines with IC50 values of 0.12±0.071 µM; 0.14±0.049 µM; 0.32±0.054 µM & 0.28±0.063 µM)
{"title":"Synthesis and Biological Evaluation of chalcone derivatives of [1,2,4]triazolo[4,3-a]pyridines as Anticancer Agents","authors":"Nagi Reddy. K , Jyothi Mandala , Somaiah Nalla","doi":"10.1016/j.cdc.2026.101229","DOIUrl":"10.1016/j.cdc.2026.101229","url":null,"abstract":"<div><div>A new series of chalcone derivatives of [1,2,4]triazolo[4,3-a]pyridines (<strong>13a-j) were synthesized by the reaction between 2-(5-(8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl)oxazole-5-carbaldehyde (11) intermediate and different types of aromatic ketones (12a-j) in the presence of piperidine in ethanol at reflux for 12 hrs time period. Further, these are screened against four human cancer cell lines such as human breast cancer cell line (MCF-7), human lung cancer cell line (A549), human colon cancer cell line (Colo-205) and human ovarian cancer cell line (A2780) by employing the MTT assay. The results are compared with etoposide as used as positive control. According the results most of the tested compounds showed good to moderate activity than positive control. The IC50 values ranges of compounds from 0.12±0.071 µM to 6.36±1.97 µM, as well as etoposide showed values ranges from 0.17</strong> ± 0.034 µM to 3.34 ± 0.152 µM, respectively. Amongst, four compounds <strong>13a, 13b, 13i</strong> & <strong>13j</strong> exhibited remarkable activity than positive control. Specifically, the compound <strong>13j</strong> with 3,5-dinitro electron withdrawing substituent on the phenyl ring displayed most promising activity against MCF-7, A549, Colo-205 and A2780 cell lines with IC<sub>50</sub> values of 0.12±0.071 µM; 0.14±0.049 µM; 0.32±0.054 µM & 0.28±0.063 µM)</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101229"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170920","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 : 2026-03-01Epub Date: 2026-02-12DOI: 10.1016/j.cdc.2026.101230
K. Abaid , C. Ben Aissa , N. Jebli , K. Van Hecke , S. Touil
A series of unprecedented bisallenylphosphoramides was prepared using a two-step synthetic pathway from terminal propargyl alcohols. The structures of the synthesized compounds were characterized by various spectroscopic tools including IR, NMR (1H, 31P, 13C), as well as mass spectrometry and single-crystal X-ray diffraction. Intermolecular interactions in the crystal structure were further studied and confirmed using Hirshfeld surface analysis.
{"title":"Synthesis and structural analysis of novel bisallenylphosphoramide derivatives","authors":"K. Abaid , C. Ben Aissa , N. Jebli , K. Van Hecke , S. Touil","doi":"10.1016/j.cdc.2026.101230","DOIUrl":"10.1016/j.cdc.2026.101230","url":null,"abstract":"<div><div>A series of unprecedented bisallenylphosphoramides was prepared using a two-step synthetic pathway from terminal propargyl alcohols. The structures of the synthesized compounds were characterized by various spectroscopic tools including IR, NMR (<sup>1</sup>H, <sup>31</sup>P, <sup>13</sup>C), as well as mass spectrometry and single-crystal X-ray diffraction. Intermolecular interactions in the crystal structure were further studied and confirmed using Hirshfeld surface analysis.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101230"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147385045","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号