Cytotoxic activity and docking studies of 2-arenoxybenzaldehyde N-acyl hydrazone and 1,3,4-oxadiazole derivatives against various cancer cell lines

Aydın, Esranur; Şentürk, Ahmet Mesut; Başpınar Küçük, Hatice; Güzel, Mustafa

Cytotoxic activity and docking studies of 2-arenoxybenzaldehyde N-acyl hydrazone and 1,3,4-oxadiazole derivatives against various cancer cell lines

dc.authorid	0000-0001-7850-0177
dc.authorid	0000-0002-1423-0435
dc.contributor.author	Aydın, Esranur
dc.contributor.author	Şentürk, Ahmet Mesut
dc.contributor.author	Başpınar Küçük, Hatice
dc.contributor.author	Güzel, Mustafa
dc.date.accessioned	2022-11-28T07:34:49Z
dc.date.available	2022-11-28T07:34:49Z
dc.date.issued	2022
dc.department	İstanbul Medipol Üniversitesi, Eczacılık Fakültesi, Temel Eczacılık Bilimleri Bölümü, Analitik Kimya Ana Bilim Dalı
dc.department	İstanbul Medipol Üniversitesi, Rektörlük, Sağlık Bilim ve Teknolojileri Araştırma Enstitüsü
dc.department	İstanbul Medipol Üniversitesi, Sağlık Bilimleri Enstitüsü, Moleküler Tıp ve Biyoteknoloji Ana Bilim Dalı
dc.description.abstract	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 1e had the minimum IC50 value of 13.39 mu M. For the MDA-MB-231 cell line, oxadiazole 2l demonstrated the lowest IC50 value, with 22.73 mu M. For PC-3, hydrazone 1d showed the lowest C50 value of 9.38 mu M. The three most promising compounds were determined as compounds 1e, 1d, and 2a based on their minimum IC50 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.
dc.identifier.citation	Aydın, E., Şentürk, A. M., Başpınar Küçük, H. ve Güzel, M. (2022). Cytotoxic activity and docking studies of 2-arenoxybenzaldehyde N-acyl hydrazone and 1,3,4-oxadiazole derivatives against various cancer cell lines. Molecules, 27(21). https://doi.org/10.3390/molecules27217309
dc.identifier.doi	10.3390/molecules27217309
dc.identifier.issn	1420-3049
dc.identifier.issue	21
dc.identifier.pmid	36364134
dc.identifier.scopus	2-s2.0-85141637692
dc.identifier.scopusquality	Q1
dc.identifier.uri	https://doi.org/10.3390/molecules27217309
dc.identifier.uri	https://hdl.handle.net/20.500.12511/10032
dc.identifier.volume	27
dc.identifier.wos	000882313900001	en_US
dc.identifier.wosquality	Q2
dc.indekslendigikaynak	Web of Science
dc.indekslendigikaynak	Scopus
dc.indekslendigikaynak	PubMed
dc.institutionauthor	Aydın, Esranur
dc.institutionauthor	Güzel, Mustafa
dc.language.iso	en
dc.publisher	MDPI
dc.relation.ispartof	Molecules	en_US
dc.relation.publicationcategory	Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	A-549
dc.subject	Anticancer Activity
dc.subject	Docking
dc.subject	Hydrazone Derivatives
dc.subject	MDA-MB-231
dc.subject	Molecular Modeling Studies
dc.subject	Oxadiazole Derivatives
dc.subject	PC-3
dc.title	Cytotoxic activity and docking studies of 2-arenoxybenzaldehyde N-acyl hydrazone and 1,3,4-oxadiazole derivatives against various cancer cell lines
dc.type	Article