{"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}
K. Abaid , C. Ben Aissa , N. Jebli , K. Van Hecke , S. Touil
{"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}
Muhammad Shahid Nadeem , Sundas Tariq , Hayat Ullah , Imran Kazmi , Mustafa A. Zeyadi , Fazal Rahim , Syed Adnan Ali Shah
{"title":"Oxadiazole-thiadiazole hybrid analogues as potential anti-diabetic and anti-Alzheimer’s agents: synthesis, in vitro biological evaluation, in silico molecular docking and ADME Analysis","authors":"Muhammad Shahid Nadeem , Sundas Tariq , Hayat Ullah , Imran Kazmi , Mustafa A. Zeyadi , Fazal Rahim , Syed Adnan Ali Shah","doi":"10.1016/j.cdc.2025.101220","DOIUrl":"10.1016/j.cdc.2025.101220","url":null,"abstract":"<div><div>A new series of oxadiazole-thiadiazole hybrid analogs were synthesized, characterized by NMR, HR-EIMS and tested for acetylcholinesterase, butyrylcholinesterase, <em>α</em>-amylase and <em>α</em>-glucosidase inhibition. All analogues showed good inhibitory potentials with varying degree of cholinesterase inhibition potentials ranging in between 6.20 <strong>±</strong> 0.18 to 23.20 <strong>±</strong> 0.18 <em>µ</em>M (AChE) and 5.40 <strong>±</strong> 0.20 to 29.08 <strong>±</strong> 0.03 <em>µ</em>M (BuChE) when compared with standard drug allanzanthane having IC<sub>50</sub> values 14.11 ± 0.03 <em>µ</em>M and 16.02 ± 0.24 <em>µ</em>M, respectively. All the analogues also displayed varying range of inhibitory potentials against <em>α</em>-glucosidase and <em>α</em>-amylase with IC<sub>50</sub> values ranging between 6.02 <strong>±</strong> 0.10 to 27.40 <strong>±</strong> 0.20 (<em>α</em>-glucosidase) and 5.07 <strong>±</strong> 0.04 to 30.40 <strong>±</strong> 0.20 <em>µ</em>M (<em>α</em>-amylase) as compared to standard drug acarbose (IC<sub>50</sub> = 14.11 ± 0.03 <em>µ</em>M and 18.05 ± 0.10 <em>µ</em>M, respectively). Limited structure activity relationship were established which is mainly based on the nature and position of substituents on phenyl ring. Molecular docking study were carried out to examine binding sites interactions of most active scaffolds with both targeted enzymes and ADMET analysis were performed to study the drug likeness properties.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101220"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880795","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}
Hendri Wasito , Amelia Rizqa Fauziyah , Aprilia Nur Tasfiyati , Harris Antonius , Yuli Widyastuti , Abdi Wira Septama
{"title":"GC–MS metabolomic dataset of Zingiber officinale and Zingiber cassumunar essential oils with antibacterial activity","authors":"Hendri Wasito , Amelia Rizqa Fauziyah , Aprilia Nur Tasfiyati , Harris Antonius , Yuli Widyastuti , Abdi Wira Septama","doi":"10.1016/j.cdc.2025.101217","DOIUrl":"10.1016/j.cdc.2025.101217","url":null,"abstract":"<div><div>Antibiotic resistance poses a global health challenge, driving the search for novel antibacterial agents. Plant-derived essential oils offer promising potential due to their diverse bioactive constituents. This study investigates the essential oils of <em>Zingiber cassumunar</em> and <em>Zingiber officinale</em>, traditionally recognized for their medicinal properties. Metabolite profiling was conducted using a non-targeted gas chromatography–mass spectrometry (GC–MS) metabolomics approach combined with chemometrics, while antibacterial activity against <em>Escherichia coli, Salmonella typhi, Shigella sonnei</em>, and <em>Bacillus cereus</em> was assessed via the broth microdilution method. The synergistic effect with tetracycline was evaluated using the checkerboard assay. A total of 169 metabolites were detected, with 85 putatively annotated. <em>Z. officinale</em> oil demonstrated stronger antibacterial activity (MIC 7.8–15.6 μg/mL) and synergistic interaction with tetracycline (FICI 0.61). These findings highlight the potential of Zingiber essential oils as alternative antibacterial agents and underscore the utility of metabolomics for elucidating their bioactive profiles.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101217"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683755","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}
{"title":"Design, synthesis and biological evaluation of amide derivatives of 1,3,4-oxadiazol-pyridine-pyrimidine Derivatives as Anticancer Agents","authors":"V.Vijaya Lakshmi , Ravi Subban , Hemalatha Devi , Thangamani Arumugam , Nalla Somaiah , Laxminarayana Eppakayala","doi":"10.1016/j.cdc.2025.101218","DOIUrl":"10.1016/j.cdc.2025.101218","url":null,"abstract":"<div><div>A new series of amide derivatives of 1,3,4-oxadiazol-pyridine-pyrimidine (<strong>12a-j</strong>) and their structures are confirmed by <sup>1</sup>HNMR, <sup>13</sup>CNMR and mass spectral data. Further, these were screened against four human cancer cell lines including of human breast cancer cell line (MCF-7), human lung cancer cell line (A549), human colon cancer cell line (Colo-205) and human ovarian cancer cell line (A2780) by employing of MTT assay, and the obtained results were expressed with IC<sub>50</sub> µM. Most of the tested compounds were exhibited remarkable anticancer properties as compared with etoposide (Etoposide) used as positive control. The results were summarized in <strong>Table 1</strong>. According the results, the IC<sub>50</sub> values ranges of compounds from 0.12±0.042 µM to 5.79±1.02 µM, as well as etoposide (Etoposide) showed values ranges from 0.17 ± 0.034 µM to 3.34 ± 0.152 µM, respectively. Among them, five derivatives <strong>12a, 12b, 12c, 12d</strong> and <strong>12e</strong> were displayed more potent anticancer activity than etoposide (Etoposide). In which one compound <strong>12a</strong> was showed most promising activity.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101218"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880796","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}
{"title":"Synthesis and biological evaluation of aryl incorporated (pyridin-4-yl)-1,3,4-oxadiazol-2-yl)oxazolo[5,4-b]pyridine derivatives as anticancer agents","authors":"Palreddy Reshma , Saikrishna Balabadra , Swapna Maarepalli","doi":"10.1016/j.cdc.2025.101219","DOIUrl":"10.1016/j.cdc.2025.101219","url":null,"abstract":"<div><div>A new library of aryl incorporated (pyridin-4-yl)-1,3,4-oxadiazol-2-yl)oxazolo[5,4-b]pyridine (<strong>9a-j</strong>) compounds are developed to explore new heterocyclic scaffolds with potential anticancer properties. The structural novelty of these hybrids arises from the strategic combination of an oxazolo[5,4-b]pyridine core with a 1,3,4-oxadiazole linker and diverse aryl moieties—an arrangement not previously investigated for anticancer applications. All synthesized compounds were thoroughly characterized by analytical and spectroscopic techniques. Further, the anticancer activity of the newly prepared compounds (<strong>9a-j</strong>) was assessed against a panel of four human cancer cell lines like human breast cancer (MCF-7), human lung cancer (A549), human colon cancer (Colo-205) & human ovarian cancer (A2780) by using of the MTT assay, and the results are compared with the known chemotherapeutic agent etoposide. All the investigated derivatives displayed moderate to good activity. Notably, compounds 9a, 9 g, 9 h, 9i, and 9j showed the most promising results, with compound 9j demonstrating exceptional potency across the tested models.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101219"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880751","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}
Muhammad Shahid Nadeem , Sundas Tariq , Jalaluddin Azam Khan , Shakoor Ahmad , Hayat Ullah , Gaurav Gupta , Misbah Ullah Khan , Fazal Rahim , Khushi Muhammad
{"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":"2026-02-01","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}
Shawkat Hayat , Hayat Ullah , Fazal Rahim , Muhammad Haroon Hamed , Amina Qureshi , Shakoor Ahmad , Misbah Ullah Khan , Muhammad Sajid , Naveed Iqbal , Mahmoud A. Abdelaziz
{"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":"2026-02-01","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}
Roji J. Kunnath , Jinsa Mary Jacob , E. Manoj , M. Sithambaresan , Keerthana Narayanan , Rakesh K․E․ , Tony Francis , M.R.Prathapachandra Kurup
{"title":"Crystal structure, Hirshfeld surface analysis and antioxidant activity of a thiocyanato-incorporated copper(II) chelate based on a tridentate N2O donor Schiff base","authors":"Roji J. Kunnath , Jinsa Mary Jacob , E. Manoj , M. Sithambaresan , Keerthana Narayanan , Rakesh K․E․ , Tony Francis , M.R.Prathapachandra Kurup","doi":"10.1016/j.cdc.2025.101221","DOIUrl":"10.1016/j.cdc.2025.101221","url":null,"abstract":"<div><div>The present study explores the synthesis, characterization and detailed analysis of a copper(II) chelate [Cu(bsde)NCS], derived from the in-situ condensation of 3,5-dibromosalicylaldehyde and N,N-dimethylethylenediamine, incorporating a pseudohalide, thiocyanate (NCS<sup>-</sup>). The characterization techniques combined single crystal X-ray diffraction, electronic, FT-IR and EPR spectroscopy. SCXRD analysis reveals that the complex crystallized in the monoclinic space group <em>P</em>2<sub>1</sub>/n, with a slightly distorted square planar geometry around the copper(II). The EPR spectroscopy revealed an axial spectrum with g<sub>||</sub> > <em>g</em><sub>⊥</sub>, suggesting a distorted square planar geometry. Further insights into crystal packing and intermolecular interactions were gained through Hirshfeld surface analysis. In addition, the antioxidant activity of the complex using the DPPH radical scavenging assay, revealed promising free radical quenching efficiency.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101221"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921315","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}
{"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":"2026-02-01","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}