Pub 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":"2026-01-15","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 : 2026-01-14DOI: 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":"2026-01-14","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}
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":"2026-01-14","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 : 2026-01-11DOI: 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":"2026-01-11","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 : 2026-01-09DOI: 10.1016/j.cdc.2026.101222
S. Vimala , J. Rosaline Vimala , V.T. Paventhan
A novel polymeric sodium ferric EDTA monohydrate complex was synthesized through a solvent evaporation approach and thoroughly characterized by single-crystal X-ray diffraction (XRD), infrared (IR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, electron spin resonance (ESR) and thermogravimetric analysis (TGA). Single-crystal XRD revealed a three-dimensional polymeric structure where Fe(III) is seven-coordinated by the EDTA ligand and a water molecule forming a distorted pentagonal bipyramidal geometry, while sodium ions bridge carboxylate groups, extended by lattice water. The IR and UV-Vis spectra confirmed successful chelation via nitrogen and carboxylate oxygens and the ESR signal at g ≈ 4.3 substantiated the high-spin state of Fe(III). TGA demonstrated stepwise thermal decomposition, starting with water loss followed by breakdown of the organic matrix. The study showcases how structural design at the molecular level leads to stable, functional polymeric networks, addressing current gaps in Fe(III)EDTA and paving the way for their application in catalysis and bioavailable iron materials.
{"title":"Synthesis and characterization of single crystal XRD of polymeric sodium ferric EDTA monohydrate complex by solvent evaporation approach","authors":"S. Vimala , J. Rosaline Vimala , V.T. Paventhan","doi":"10.1016/j.cdc.2026.101222","DOIUrl":"10.1016/j.cdc.2026.101222","url":null,"abstract":"<div><div>A novel polymeric sodium ferric EDTA monohydrate complex was synthesized through a solvent evaporation approach and thoroughly characterized by single-crystal X-ray diffraction (XRD), infrared (IR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, electron spin resonance (ESR) and thermogravimetric analysis (TGA). Single-crystal XRD revealed a three-dimensional polymeric structure where Fe(III) is seven-coordinated by the EDTA ligand and a water molecule forming a distorted pentagonal bipyramidal geometry, while sodium ions bridge carboxylate groups, extended by lattice water. The IR and UV-Vis spectra confirmed successful chelation via nitrogen and carboxylate oxygens and the ESR signal at g ≈ 4.3 substantiated the high-spin state of Fe(III). TGA demonstrated stepwise thermal decomposition, starting with water loss followed by breakdown of the organic matrix. The study showcases how structural design at the molecular level leads to stable, functional polymeric networks, addressing current gaps in Fe(III)EDTA and paving the way for their application in catalysis and bioavailable iron materials.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"61 ","pages":"Article 101222"},"PeriodicalIF":2.7,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-26DOI: 10.1016/j.cdc.2025.101221
Roji J. Kunnath , Jinsa Mary Jacob , E. Manoj , M. Sithambaresan , Keerthana Narayanan , Rakesh K․E․ , Tony Francis , M.R.Prathapachandra Kurup
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-). 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 P21/n, with a slightly distorted square planar geometry around the copper(II). The EPR spectroscopy revealed an axial spectrum with g|| > g⊥, 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.
{"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":"2025-12-26","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}
Pub Date : 2025-12-18DOI: 10.1016/j.cdc.2025.101220
Muhammad Shahid Nadeem , Sundas Tariq , Hayat Ullah , Imran Kazmi , Mustafa A. Zeyadi , Fazal Rahim , Syed Adnan Ali Shah
A new series of oxadiazole-thiadiazole hybrid analogs were synthesized, characterized by NMR, HR-EIMS and tested for acetylcholinesterase, butyrylcholinesterase, α-amylase and α-glucosidase inhibition. All analogues showed good inhibitory potentials with varying degree of cholinesterase inhibition potentials ranging in between 6.20 ± 0.18 to 23.20 ± 0.18 µM (AChE) and 5.40 ± 0.20 to 29.08 ± 0.03 µM (BuChE) when compared with standard drug allanzanthane having IC50 values 14.11 ± 0.03 µM and 16.02 ± 0.24 µM, respectively. All the analogues also displayed varying range of inhibitory potentials against α-glucosidase and α-amylase with IC50 values ranging between 6.02 ± 0.10 to 27.40 ± 0.20 (α-glucosidase) and 5.07 ± 0.04 to 30.40 ± 0.20 µM (α-amylase) as compared to standard drug acarbose (IC50 = 14.11 ± 0.03 µM and 18.05 ± 0.10 µM, 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.
{"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":"2025-12-18","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}
A new series of amide derivatives of 1,3,4-oxadiazol-pyridine-pyrimidine (12a-j) and their structures are confirmed by 1HNMR, 13CNMR 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 IC50 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 Table 1. According the results, the IC50 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 12a, 12b, 12c, 12d and 12e were displayed more potent anticancer activity than etoposide (Etoposide). In which one compound 12a was showed most promising activity.
{"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":"2025-12-18","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}
A new library of aryl incorporated (pyridin-4-yl)-1,3,4-oxadiazol-2-yl)oxazolo[5,4-b]pyridine (9a-j) 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 (9a-j) 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.
{"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":"2025-12-14","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}
Pub Date : 2025-12-01DOI: 10.1016/j.cdc.2025.101217
Hendri Wasito , Amelia Rizqa Fauziyah , Aprilia Nur Tasfiyati , Harris Antonius , Yuli Widyastuti , Abdi Wira Septama
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 Zingiber cassumunar and Zingiber officinale, 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 Escherichia coli, Salmonella typhi, Shigella sonnei, and Bacillus cereus 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. Z. officinale 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.
{"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":"2025-12-01","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}
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