In vitro cytotoxic effects, in silico studies, some metabolic enzymes inhibition, and vibrational spectral analysis of novel ?-amino alcohol compounds

Basit Öğe Kaydı
dc.authoridParham Taslimi / 0000-0002-3171-0633en_US
dc.authorscopusidParham Taslimi / 56658628800en_US
dc.authorwosidParham Taslimi / AAL-2788-2020en_US
dc.contributor.authorTaş, Ayça
dc.contributor.authorTüzün, Burak
dc.contributor.authorKhalilov, Ali N.
dc.contributor.authorTaslimi, Parham
dc.contributor.authorAğbektaş, Tuğba
dc.contributor.authorÇakmak Keklikçioğlu, Neşe
dc.date.accessioned2022-11-08T13:18:51Z
dc.date.available2022-11-08T13:18:51Z
dc.date.issued2023en_US
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractIn this study, an efficient single-step method for the preparation of ?-amino alcohols (1–3) in aqueous media was applied. The aim was to investigate the cytotoxic activity of Compounds 1, 2 and 3 in neuroblastoma SH-SY5Y cell line and mouse fibroblast L-929 cell lines. Cytotoxic activities of compounds 1, 2 and 3 in this cell lines were also determined by MTT method. Cells were incubated with different concentrations of Compound 3 showed the highest cytotoxic activity in SHY5Y cells at an IC50 dose of 13.01±0.87 µM at 72 h compared to other compounds. Compound 3 was determined to have lower cytotoxic activity in L-929 cells. The chemical activities of the molecules against the B3LYP, HF, M062X level 3–21 g, 6–31 g, and SDD basis set with the Gaussian package program and biologically against the adenosine A(2A) receptor (PDB ID: 3PWH and 5NM4) proteins for neuroblastoma tumors cell with the Maestro Molecular modeling platform by Schrödinger were compared. Both experimental and theoretical NMR, UV–vis, and IR spectra of the studied molecules were compared. ADME/T analysis was performed to examine the drug properties of the molecules. Finally, these assayed for their activities against metabolic enzymes acetylcholinesterase and ?-glucosidase. The most potent compounds against AChE were order compounds 3, 2 and 1 with Ki values of 35.88±6.61, 43.75±8.28, and 45.34±3.50 µM against AChE, respectively. The results indicated that all the synthesized compounds exhibited excellent inhibitory activities against mentioned enzymes as compared with standard inhibitors. These inhibitors may be candidates for drug design.en_US
dc.identifier.citationTas, A., Tüzün, B., Khalilov, A. N., Taslimi, P., Ağbektas, T., & Cakmak, N. K. (2023). In vitro cytotoxic effects, in silico studies, some metabolic enzymes inhibition, and vibrational spectral analysis of novel β-amino alcohol compounds. Journal of Molecular Structure, 1273 doi:10.1016/j.molstruc.2022.134282en_US
dc.identifier.doi10.1016/j.molstruc.2022.134282en_US
dc.identifier.scopus2-s2.0-85139837305en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.134282
dc.identifier.urihttps://hdl.handle.net/20.500.12713/3264
dc.identifier.volume1273en_US
dc.identifier.wosWOS:000923077600001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorTaslimi, Parham
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCell Cultureen_US
dc.subjectDFTen_US
dc.subjectEnzyme Inhibitionen_US
dc.subjectMolecular Dockingen_US
dc.subjectβ-amino Alcoholsen_US
dc.titleIn vitro cytotoxic effects, in silico studies, some metabolic enzymes inhibition, and vibrational spectral analysis of novel ?-amino alcohol compoundsen_US
dc.typeArticleen_US

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
Küçük Resim Yok
İsim:
1-s2.0-S0022286022019329-main.pdf
Boyut:
5.63 MB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin / Full Text
İndir
Lisans paketi
Listeleniyor 1 - 1 / 1
Küçük Resim Yok
İsim:
license.txt
Boyut:
1.44 KB
Biçim:
Item-specific license agreed upon to submission
Açıklama:
İndir

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu
Kimya Bölümü Makale Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu