Correlation between IN SILICO and IN VITRO results of 1-(benzoyloxy)urea and its derivatives as potential anti-cancer drugs

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dc.citation.epage24
dc.citation.issue1
dc.citation.spage19
dc.citation.volume11
dc.contributor.affiliationFaculty of Pharmacy, Universitas Airlangga, Jl. Darmawangsa Dalam Surabaya 60282, Indonesia
dc.contributor.affiliationFaculty of Science and Technology, Universitas Airlangga Surabaya, Indonesia
dc.contributor.authorHardjono, Suko
dc.contributor.authorSiswodihardjo, Siswandono
dc.contributor.authorPramono, Purwanto
dc.contributor.authorDarmanto, Win
dc.date.accessioned2018-06-20T12:59:12Z
dc.date.available2018-06-20T12:59:12Z
dc.date.created2017-01-20
dc.date.issued2017-01-20
dc.description.abstractЗа модифікованою реакцією Шоттена- Баумана з додаванням хлористого бензоїлу або його гомологів до гідроксисечовини в тетрагідрофурані синтезовано 1-(бен- зоїлокси)сечовину та її похідні. Структуру синтезованих речовин підтверджено UV-Vis та інфрачервоною спектро- скопією, методами 1Н ЯМР, 13С ЯМР і мас-спектроскопією. Дослідження in silico стосовно протипухлинної активності 1- (бензоїлокси)сечовини та її похідних у ферменті рібонук- леотідредуктази (PDB:2EUD) проведено за допомогою програми Molegro. Протиракову активність за методом in vitro визначали за допомогою методу ММТ до колоній клітин HeLa. Показано, що результати in silico (Rerank Score) корелюють з результатами in vitro (log1/IC50). Визначено лінійну залежність між результатaми in silico та in vitro.
dc.description.abstract11-(Benzoyloxy)urea and its derivatives were synthesized by modified Scotten-Bauman reaction with adding benzoyl chloride or homologs to hydroxyurea in tetrahydrofuran. Structure characterization was conducted based on ultra-violet (UV-VIS) spectrum, infrared (FT-IR), H nucleus magnetic resonance (1H NMR), C nuclear magnetic resonance (13C NMR) and mass spectrometry (MS). In silico test to predict anti-cancer activity of 1-(benzoyloxy)urea and its derivatives in ribonucleotide reductase enzyme (PDB: 2EUD) was done using Molegro Program. The anti-cancer activity test was performed in vitro by using MTT method to HeLa cell lines. In silico test result (Rerank Score) was correlated relative to anti-cancer activity (log1/IC50). There was a significant linear relationship between in vitro and in silico anti-cancer activity.
dc.format.extent19-24
dc.format.pages6
dc.identifier.citationCorrelation between IN SILICO and IN VITRO results of 1-(benzoyloxy)urea and its derivatives as potential anti-cancer drugs / Suko Hardjono, Siswandono Siswodihardjo, Purwanto Pramono, Win Darmanto // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2017. — Vol 11. — No 1. — P. 19–24.
dc.identifier.citationenCorrelation between IN SILICO and IN VITRO results of 1-(benzoyloxy)urea and its derivatives as potential anti-cancer drugs / Suko Hardjono, Siswandono Siswodihardjo, Purwanto Pramono, Win Darmanto // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2017. — Vol 11. — No 1. — P. 19–24.
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/42071
dc.language.isoen
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 1 (11), 2017
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dc.relation.referencesen[3] Wiestler O., Haendler B. and Mumberg D., Cancer Stem Cells, Novel Concepts and Prospects for Tumor Therapy, Ernst Schering Found. Symp. Proc., Germany, Berlin 2007.
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dc.relation.referencesen[5] Khayat A., Guimaraes A., Cardoso P. et al., Genet. Mol. Biol.,2004, 27, 115.
dc.relation.referencesen[6] Chabner B. and Calabresi P., Chemotherapy of Neoplastic Diseases. [in:] Goodman&Gilman’s, The Pharmacological Basis of Therapeutics, 10th edn. McGraw-Hill, New York 2001, 1388-1445.
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dc.relation.referencesen[8] Jenzen F., Introduction to Computational Chemistry, 2nd edn. Odense, Denmark 2007.
dc.relation.referencesen[9] Korolkovas A., Essentials of Medicinal Chemistry, 2nd edn. John Wiley and Sons, New York, Singapore 1988.
dc.relation.referencesen[10] Topliss J., J. Med. Chem, 1972, 15, 1006.
dc.relation.referencesen[11] Xu H., Faber C., Uchiki T. et.al., PNAS, 2006, 103, 4028.
dc.relation.referencesen[12] Clayden J., Geeves N. and Warren S., Organic Chemistry, 2nd edn. Oxford University Press, NY 2012.
dc.relation.referencesen[13] Zinner G. and Staffel R., Arc. Pharm. Ber. Ges., 1969, 302,438.
dc.relation.referencesen[14] Siverstein R., Webster F. and Kiemle D., Spectrofotometric Identification of Organic Compound, 7th edn. John Wiley and Sons Inc., NY 2005.
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dc.relation.referencesen[16] Hardjono S., Siswodihardjon S., Pramono P. and DarmantoW., Curr. Drug Disc. Technol., 2016, 13, 101.
dc.relation.urihttp://www.depkes.go.id/resources/download/general/
dc.relation.urihttp://www.komputasi.lipi.go.id
dc.relation.urihttp://ccrcfarmasiugm.wordpress.com/protokol
dc.rights.holder© Національний університет „Львівська політехніка“, 2017
dc.rights.holder© Hardjono S., Siswodihardjo S., Pramono P., Darmanto W., 2017
dc.subject1-(бензоїлокси)сечовина
dc.subjectпохідні
dc.subjectin vitro
dc.subjectin silico
dc.subject1-(benzoyloxy)urea
dc.subjectderivatives
dc.subjectin silico test
dc.subjectin vitro test
dc.subjectrerank score
dc.titleCorrelation between IN SILICO and IN VITRO results of 1-(benzoyloxy)urea and its derivatives as potential anti-cancer drugs
dc.title.alternativeКореляція IN SILICO та IN VITRO результатів дослідження 1-(бензоїлокси)сечовини та її похідних як потенційних протиракових препаратів
dc.typeArticle

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Chemistry & Chemical Technology. – 2017. – Vol. 11, No. 1