2026-10-19T02:47:32Zhttps://ebyu-rdlopen.rawdatalibrary.net/oai/request

oai:ebyu-rdlopen.rawdatalibrary.net:ebyu/115002026-10-18T21:13:16Zopenairedrivercom_ebyu_10000col_ebyu_10001

Synthesis of new two 1,2-disubstituted benzimidazole compounds: their in vitro anticancer and in silico molecular docking studiesYavuz, Sevtap Caglar1,2-disubstituted benzimidazoleADMETAnticancer activityCytotoxicity studiesDFTMolecular dockingSpartan 10In this study, two new molecules were synthesized from the reaction of 2-methyl-1H-benzo[d]imidazole with aryl halides in the presence of a strong base. The structures newly of synthesized 1,2-disubstituted benzimidazole compounds were characterized using spectroscopic techniques (FT-IR, 1HNMR, 13CNMR) and chromatographic technique (LC/MS). For discovering an effective anticancer drug, the developed heterocyclic compounds were screened against three different human cancer cell lines (A549, DLD-1, and L929). The results demonstrated that of IC50 values of compound 2a were higher as compared to cisplatin for the A549 and DLD-1 cell lines. The frontier molecular orbital (FMO), and molecular electrostatic potential map (MEP) analyses were studied by using DFT (density functional theory) calculations at B3LYP/6-31G** level of theory. The molecular docking studies of the synthesized compound with lung cancer protein, PDB ID: 1M17, and colon cancer antigen proteins, PDB ID: 2HQ6 were performed to compare with experimental and theoretical data. Compound 2a had shown the best binding affinity with -6.6 kcal/mol. It was observed that the theoretical and experimental studies carried out supported each other. © The Author(s) 2024.BioMed Central Ltd2024Articlehttps://rdlopen.rawdatalibrary.net/r/ebyu/11500https://doi.org/10.1186/s13065-024-01241-z2661-801XenBMC Chemistryinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://ebyu-rdlopen.rawdatalibrary.net/tr/items/ebyu/11500