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How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases

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dc.contributor.authorERDEM, SAFİYE
dc.contributor.authorsFjodorova N., Novic M., Venko K., Drgan V., Rasulev B., SAÇAN M., ERDEM S., Tugcu G., Toropova A. P., Toropov A. A.
dc.date.accessioned2023-05-02T08:15:00Z
dc.date.available2023-05-02T08:15:00Z
dc.date.issued2022-01-01
dc.description.abstractFullerene derivatives (FDs) belong to a relatively new family of nano-sized organic compounds. They are widely applied in materials science, pharmaceutical industry, and (bio) medicine. This research focused on the study of FDs in terms of their potential inhibitory effect on therapeutic targets associated with diabetic disease, as well as analysis of protein-ligand binding in order to identify the key binding characteristics of FDs. Therapeutic drug compounds when entering the biological system usually inevitably encounter and interact with a vast variety of biomolecules that are responsible for many different functions in organisms. Protein biomolecules are the most important functional components and used in this study as target structures. The structures of proteins [(PDB ID: 1BMQ, 1FM6, 1GPB, 1H5U, 1US0)] belonging to the class of anti-diabetes targets were obtained from the Protein Data Bank (PDB). Protein binding activity data (binding scores) were calculated for the dataset of 169 FDs related to these five proteins. Subsequently, the resulting data were analyzed using various machine learning and cheminformatics methods, including artificial neural network algorithms for variable selection and property prediction. The Quantitative Structure-Activity Relationship (QSAR) models for prediction of binding scores activity were built up according to five Organization for Economic Co-operation and Development (OECD) principles. All the data obtained can provide important information for further potential use of FDs with different functional groups as promising medical antidiabetic agents. Binding scores activity can be used for ranking of FDs in terms of their inhibitory activity (pharmacological properties) and potential toxicity. (c) 2022 The Authors. Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology. This is an open access article under the CC BY license (http://creativecommons. org/licenses/by/4.0/).
dc.identifier.citationFjodorova N., Novic M., Venko K., Drgan V., Rasulev B., SAÇAN M., ERDEM S., Tugcu G., Toropova A. P., Toropov A. A., "How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases", COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, cilt.20, ss.913-924, 2022
dc.identifier.doi10.1016/j.csbj.2022.02.006
dc.identifier.endpage924
dc.identifier.issn2001-0370
dc.identifier.startpage913
dc.identifier.urihttps://pubmed.ncbi.nlm.nih.gov/35242284/
dc.identifier.urihttps://hdl.handle.net/11424/288998
dc.identifier.volume20
dc.language.isoeng
dc.relation.ispartofCOMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectYaşam Bilimleri
dc.subjectBiyoteknoloji
dc.subjectMoleküler Biyoloji ve Genetik
dc.subjectSitogenetik
dc.subjectTemel Bilimler
dc.subjectLife Sciences
dc.subjectBiotechnology
dc.subjectMolecular Biology and Genetics
dc.subjectCytogenetic
dc.subjectNatural Sciences
dc.subjectBİYOKİMYA VE MOLEKÜLER BİYOLOJİ
dc.subjectMoleküler Biyoloji ve Genetik
dc.subjectYaşam Bilimleri (LIFE)
dc.subjectBİYOTEKNOLOJİ VE UYGULAMALI MİKROBİYOLOJİ
dc.subjectMikrobiyoloji
dc.subjectBIOCHEMISTRY & MOLECULAR BIOLOGY
dc.subjectMOLECULAR BIOLOGY & GENETICS
dc.subjectLife Sciences (LIFE)
dc.subjectBIOTECHNOLOGY & APPLIED MICROBIOLOGY
dc.subjectMICROBIOLOGY
dc.subjectBiochemistry, Genetics and Molecular Biology (miscellaneous)
dc.subjectClinical Biochemistry
dc.subjectCancer Research
dc.subjectMolecular Biology
dc.subjectDrug Discovery
dc.subjectAging
dc.subjectGeneral Biochemistry, Genetics and Molecular Biology
dc.subjectApplied Microbiology and Biotechnology
dc.subjectMolecular Medicine
dc.subjectBiochemistry
dc.subjectStructural Biology
dc.subjectFullerene-based nanoparticles
dc.subjectFullerene derivatives
dc.subjectNeural network models
dc.subjectAnti-diabetic targets
dc.subjectProtein-ligand binding
dc.subjectQSAR
dc.subjectNANOPARTICLES
dc.subjectANTIOXIDANTS
dc.subjectINHIBITION
dc.subjectVALIDATION
dc.subjectMANAGEMENT
dc.subjectCHEMISTRY
dc.subjectTOXICITY
dc.subjectRECEPTOR
dc.subjectDOCKING
dc.subjectFullerene-based nanoparticles
dc.subjectFullerene derivatives
dc.subjectNeural network models
dc.subjectAnti-diabetic targets
dc.subjectProtein–ligand binding
dc.titleHow fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases
dc.typearticle
dspace.entity.typePublication
local.avesis.idf020ce22-222e-495a-9c7a-eb1f979de72d
local.indexed.atWOS
local.indexed.atPUBMED
local.indexed.atSCOPUS
relation.isAuthorOfPublication99f2f09c-7e48-402f-9bb9-ccdd73c27ec2
relation.isAuthorOfPublication.latestForDiscovery99f2f09c-7e48-402f-9bb9-ccdd73c27ec2

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