Publication:
A computational (DFT) study on the anti-malarial drug: Lumefantrine

dc.contributor.authorKunduracıoğlu, Ahmet
dc.contributor.buuauthorKUNDURACIOĞLU, AHMET
dc.contributor.departmentBursa Uludağ Üniversitesi/Mustafakemalpaşa Meslek Yüksekokulu
dc.contributor.researcheridAAG-7804-2021
dc.date.accessioned2024-10-08T06:40:44Z
dc.date.available2024-10-08T06:40:44Z
dc.date.issued2023-08-01
dc.description.abstractThis study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine, which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule, such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan'14. Both HF and DFT methods were used with different basis sets for the calculations. The results calculated by the software were compared to experimental results from the literature. Both computational and experimental results were exhibited as tables. Some calculated results, such as HOMO-LUMO boundary orbitals and electrostatic potential map, were also given as graphics and pictures.
dc.description.sponsorshipBu çalışmada kullanılan SPARTAN-14 yazılımı Pamukkale Üniversitesi Bilimsel Araştırma Destek Birimi'nin (Proje no: HZL-2014/5) mali desteğiyle satın alınmıştır.
dc.identifier.doi10.3390/app13169219
dc.identifier.eissn2076-3417
dc.identifier.issue16
dc.identifier.urihttps://doi.org/10.3390/app13169219
dc.identifier.urihttps://www.mdpi.com/2076-3417/13/16/9219
dc.identifier.urihttps://hdl.handle.net/11452/46038
dc.identifier.volume13
dc.identifier.wos001055298200001
dc.indexed.wosWOS.SCI
dc.language.isoen
dc.publisherMDPI
dc.relation.journalApplied Sciences-basel
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectMolecular-structure
dc.subjectVibrational-spectra
dc.subjectNmr
dc.subject4-aminoquinoline
dc.subjectLumefantrine
dc.subjectAnti-malarial activity
dc.subjectSpectral analysis
dc.subjectHomo-lumo
dc.subjectMolecular structure
dc.subjectScience & technology
dc.subjectPhysical sciences
dc.subjectTechnology
dc.subjectChemistry, multidisciplinary
dc.subjectEngineering, multidisciplinary
dc.subjectMaterials science, multidisciplinary
dc.subjectPhysics, applied
dc.subjectChemistry
dc.subjectEngineering
dc.subjectMaterials science
dc.subjectPhysics
dc.titleA computational (DFT) study on the anti-malarial drug: Lumefantrine
dc.typeArticle
dspace.entity.typePublication
relation.isAuthorOfPublication3d632a0c-dacc-463e-aad7-a1e28ecb4e5f
relation.isAuthorOfPublication.latestForDiscovery3d632a0c-dacc-463e-aad7-a1e28ecb4e5f

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