DOI: 10.6084/m9.figshare.31244647
title: Data supporting the study: Rational Design and Biological Profiling of Novel Multifunctional 1,3-Thiazole Derivatives

description: This dataset supports the research article entitled <b>“Rational Design and Biological Profiling of Novel Multifunctional 1,3-Thiazole Derivatives as Potential Therapeutic Agents.”</b> All data are provided as a single compressed ZIP archive and comprise the complete experimental and computational results used to generate the figures, tables, and conclusions presented in the manuscript. The dataset is organized into clearly defined folders corresponding to in vitro, in silico, and in vivo investigations, together with a Supporting Information document. Each file included in the archive directly supports a specific biological evaluation, mechanistic interpretation, or structure–activity relationship discussed in the article.1. Folder: “1. Data_in vitro”This folder contains raw and processed experimental data obtained from in vitro biological assays conducted to evaluate the cytotoxic, enzyme inhibitory, anti-inflammatory, and antimicrobial activities of the synthesized 1,3-thiazole derivatives numbered 5a to 5q. These data support the biological screening, selectivity assessment, and comparative activity analysis reported in the manuscript.The file entitled <b>“Figure 1a). The IC50 values (µM) for 1,3-thiazole derivatives (5a-5q) were assessed on HEP G2 cell line.xlsx”</b> contains half-maximal inhibitory concentration values determined from cytotoxicity assays against the HepG2 human liver cancer cell line. This file supports the evaluation of anticancer activity and potency ranking of the tested compounds on hepatic cancer cells.The file entitled <b>“Figure 1b). The IC50 values (µM) for 1,3-thiazole derivatives (5a-5q) were assessed on MCF-7 cell line.xlsx”</b> provides IC50 values obtained from cytotoxicity assays performed on the MCF-7 human breast cancer cell line. These data support the discussion of compound activity across different cancer cell types and comparative cytotoxic profiles.The file entitled <b>“Figure 1c). The IC50 values (µM) for 1,3-thiazole derivatives (5a-5q) were assessed on A549 cell line.xlsx”</b> contains cytotoxicity data against the A549 human lung cancer cell line and supports cross-cell-line comparisons of anticancer efficacy.The file entitled <b>“Figure 1d). The IC50 values (µM) for 1,3-thiazole derivatives (5a-5q) were assessed on LLCPK1 cell line.xlsx”</b> reports IC50 values obtained from assays on the LLCPK1 normal kidney epithelial cell line. These data are used to assess cytotoxic selectivity and preliminary safety by comparison with cancer cell lines.The file entitled <b>“Figure 2a). The percentage of inhibition of 1,3-thiazole derivatives (5a–5q) against cancer HEP G2 cell line.xlsx”</b> contains percentage inhibition values derived from preliminary cytotoxic screening on HepG2 cells. This file supports the identification of active compounds prior to IC50 determination.The file entitled <b>“Figure 2b). The percentage of inhibition of 1,3-thiazole derivatives (5a–5q) against cancer MCF-7 cell line.xlsx”</b> provides screening inhibition data on MCF-7 cells and supports the selection of compounds for further dose–response analysis.The file entitled <b>“Figure 2c). The percentage of inhibition of 1,3-thiazole derivatives (5a–5q) against cancer A549 cell line.xlsx”</b> includes inhibition percentages measured on A549 cells and supports comparative screening across multiple cancer models.The file entitled <b>“Figure 2d). The percentage of inhibition of 1,3-thiazole derivatives (5a–5q) against cancer LLCPK1 cell line.xlsx”</b> contains inhibition data obtained on normal cells and supports selectivity evaluation at the screening stage.The file entitled <b>“Figure 5. Inhibitory activity (IC50 values, µM) of 1,3-thiazole derivatives (5a–5q) against α-glucosidase.xlsx”</b> reports enzyme inhibition data against α-glucosidase. These data support the antihyperglycemic potential of the synthesized compounds and the structure–activity relationship analysis discussed in the manuscript.The file entitled <b>“Figure 6. IC50 values for nitric oxide (NO) inhibitory activity of compounds (5a–5q).xlsx”</b> contains IC50 values obtained from nitric oxide inhibition assays. These data support the evaluation of anti-inflammatory activity of the tested compounds.The file entitled <b>“Table 1. The antibacterial activity of entries and the values of MIC of entries, (5a–5q) showed the value of the diameter of the inhibition zone.xlsx”</b> includes antibacterial activity data expressed as minimum inhibitory concentration values and inhibition zone diameters. This file supports the assessment of antibacterial potency and spectrum.The file entitled <b>“Table 2. The antifungal activity of entries and the values of MIC of entries, (5a-5q) against fungi presented the value of diameter of inhibition zone.xlsx”</b> provides antifungal activity data and supports evaluation of antifungal efficacy.The image files <b>“MIC of compounds 5d and 5e.tif”</b> and <b>“MIC of compounds 5f and 5j.tif”</b> contain representative images from antimicrobial minimum inhibitory concentration assays. These files provide visual confirmation of experimental outcomes and support the validity of MIC determinations.2. Folder: “2. Data_in silico”This folder contains computational data generated to rationalize the observed biological activities of the synthesized compounds and to support structure–activity relationship interpretation through molecular interaction analysis and pharmacokinetic prediction.The subfolder <b>“1. Docking calculations”</b> contains molecular docking output files in DLG format generated using validated docking protocols.The file <b>“1.Data docking anticancer activity of compound 5b_1T8I.dlg”</b> contains docking results for compound 5b against the anticancer target with Protein Data Bank identifier 1T8I and supports binding affinity and interaction analysis.The file <b>“2.Data docking anticancer activity of compound 5l_1T8I.dlg”</b> provides docking results for compound 5l and supports comparative anticancer docking analysis.The file <b>“3.Data docking anticancer activity of compound 5o_1T8I.dlg”</b> contains docking results for compound 5o and supports evaluation of structure-dependent binding behavior.The file <b>“4.Data docking anticancer activity of Camptothecin_pose 970_1T8I.dlg”</b> contains docking results for the reference drug camptothecin and supports benchmarking of synthesized compounds against a known anticancer agent.The file <b>“5.Data docking antibacterial activity of compound 5f_pose 716_2VF5.dlg”</b> provides docking results for antibacterial target interactions and supports antibacterial mechanism interpretation.The file <b>“6.Data docking antibacterial activity of compound 5o_pose 639_2VF5.dlg”</b> contains docking results for compound 5o and supports comparative antibacterial activity analysis.The file <b>“7.Data docking antibacterial activity of Chloraphenicol_pose 571_2VF5.dlg”</b> provides docking data for the reference antibacterial agent chloramphenicol and supports comparative binding analysis.The file <b>“8.Data docking alpha-glucosidase inhibition activity of compound 5k_pose 145_4J5T.dlg”</b> contains docking results for compound 5k against α-glucosidase and supports the proposed enzyme inhibition mechanism.The file <b>“9.Data docking alpha-glucosidase inhibition activity of Small ligand in 4J5T_pose 399.dlg”</b> provides docking results for the co-crystallized ligand and supports validation of the docking protocol.The file <b>“10.Data docking anti-inflammatory activity of compound 5h_pose 847_4WCU.dlg”</b> contains docking results supporting anti-inflammatory activity interpretation.The file <b>“11.Data docking anti-inflammatory activity of Dexamethasone_pose 267_4WCU.dlg”</b> provides docking data for the reference anti-inflammatory drug dexamethasone and supports comparative analysis.The subfolder <b>“2. Molecule dynamic (MD)”</b> contains the file <b>“The molecule dynamic (MD) simulation of complex of pose 145 or compound 5k.pdf”</b>, which reports molecular dynamics simulation results demonstrating the stability of the ligand–protein complex over time and supporting the reliability of docking predictions.The subfolder <b>“3. Pharmacokinetic(ADMET model)”</b> contains the file <b>“ADMET model of compound 5k.pdf”</b>, which reports predicted pharmacokinetic and drug-likeness properties and supports the selection of compound 5k as a promising candidate.3. Folder: “3. Data_in vivo”This folder contains in vivo experimental data obtained from zebrafish (Danio rerio) models used to evaluate antihyperglycemic activity.The file <b>“1. Plasma glucose concentrations (mmolL) in zebrafish (Danio rerio) subjected to in vivo treatment with maltodextrin.xlsx”</b> provides plasma glucose data for the diabetic control group.The file <b>“2. Plasma glucose concentrations (mmolL) in zebrafish (Danio rerio) subjected to in vivo treatment with acarbose.xlsx”</b> contains plasma glucose data for the positive control group treated with acarbose.The file <b>“3. Plasma glucose concentrations (mmolL) in zebrafish (Danio rerio) subjected to in vivo treatment with compound 5k.xlsx”</b> provides plasma glucose data supporting the antihyperglycemic efficacy of compound 5k.The file <b>“Figure 12. Postprandial blood glucose profiles of diabetic zebrafish treated with maltodextrin, acarbose, and compound (5k).xlsx”</b> supports time-dependent glucose regulation analysis.4. Supporting InformationThe file <b>“Supporting information.docx”</b> contains supplementary experimental procedures, compound characterization data, and additional results necessary for reproducibility and independent verification of the study.All files were generated during the course of this research and are provided to ensure full transparency, reproducibility, and independent assessment of the experimental and computational findings reported in the associated article. The dataset is supplied via a private Figshare link for peer review and will be made publicly accessible upon acceptance of the manuscript.