Cytotoxic Activity and Docking Studies of 2-arenoxybenzaldehyde N-acyl Hydrazone and 1,3,4-Oxadiazole Derivatives against Various Cancer Cell Lines

• Published in: Molecules (Basel, Switzerland) Vol. 27; no. 21; p. 7309
• Main Authors: Aydın, Esranur, Şentürk, Ahmet Mesut, Küçük, Hatice Başpınar, Güzel, Mustafa
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 27.10.2022; MDPI
• Subjects: A-549; anticancer activity; Antineoplastic Agents - chemistry; Antineoplastic Agents - pharmacology; Blood-brain barrier; Breast cancer; Cancer; Cell Line, Tumor; Cell Proliferation; Chemical compounds; Crizotinib; Cytotoxicity; Drug Screening Assays, Antitumor; Fibroblasts; hydrazone derivatives; Hydrazones; Hydrazones - pharmacology; Kinases; Lung cancer; MDA-MB-231; Molecular docking; Molecular Docking Simulation; Molecular Structure; Neoplasms; oxadiazole derivatives; Oxadiazoles; Oxadiazoles - chemistry; Oxadiazoles - pharmacology; PC-3; Prostate cancer; R&D; Research & development; Structure-Activity Relationship; Toxicity; Tumor cell lines; Wound healing; oxadiazole derivatives; docking; hydrazone derivatives; A-549; molecular modeling studies; anticancer activity; PC-3; MDA-MB-231
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules27217309

To understand whether previously synthesized novel hydrazone and oxadiazole derivatives have promising anticancer effects, docking studies and in vitro toxicity assays were performed on A-549, MDA-MB-231, and PC-3 cell lines. The antiproliferative properties of the compounds were investigated using molecular docking experiments. Each compound's best-docked poses, binding affinity, and receptor-ligand interaction were evaluated. Compounds' molecular weights, logPs, TPSAs, abilities to pass the blood-brain barrier, GI absorption qualities, and CYPP450 inhibition have been given. When the activities of these molecules were examined in vitro, for the A-549 cell line, hydrazone had the minimum IC value of 13.39 μM. For the MDA-MB-231 cell line, oxadiazole demonstrated the lowest IC value, with 22.73 μM. For PC-3, hydrazone showed the lowest C50 value of 9.38 μM. The three most promising compounds were determined as compounds , , and based on their minimum IC values, and an additional scratch assay was performed for A-549 and MDA-MB-231 cells, which have high migration capacity, for the three most potent molecules; it was determined that these molecules did not show a significant antimetastatic effect.