Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4?-fluorobenzophenone (FAB)

Basit Öğe Kaydı
dc.contributor.authorSatheeshkumar, Rajendran
dc.contributor.authorPrabha, Kolandaivel
dc.contributor.authorVennila, Kailasam Natesan
dc.contributor.authorSayin, Koray
dc.contributor.authorGüney, Elif
dc.contributor.authorKaminsky, Werner
dc.contributor.authorAcevedo, Roberto
dc.date.accessioned2024-10-26T17:51:39Z
dc.date.available2024-10-26T17:51:39Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn this work, synthesis, and crystal structure of molecule 2-amino-4?-fluorobenzophenone (FAB) is confirmed by using FT-IR, FT-Raman, 1H and 13C NMR chemical shifts, compared with calculated parameters using B3LYP/ 6-311+G(d) basis sets in water were found in good agreement. The optimized geometry of the molecule (FAB) was compared to the experimental XRD values. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), Hirshfeld surface analysis, Mulliken charges recognize the chemically active sites of this molecule responsible for its chemical reactivity. In silico molecular docking analyses of molecule (FAB) have been done with vascular endothelial growth factor receptor 2 (VEGFR2) kinase inhibitors. Further, the bioavailability of molecule (FAB) was investigated by ADME and p450 analyses. © 2022 Elsevier B.V.
dc.description.sponsorshipScientific Research Project Fund of Sivas Cumhuriyet University, (RGD-020)
dc.identifier.doi10.1016/j.molstruc.2022.133552
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-85133417143
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.133552
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26364
dc.identifier.volume1267
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject2-Amino-4?-fluorobenzophenone; ADME studies; DFT calculations; Molecular docking studies
dc.titleSpectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4?-fluorobenzophenone (FAB)
dc.typeArticle

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu