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All Journal Jurnal Natur Indonesia Indonesian Journal of Biotechnology INDONESIAN JOURNAL OF PHARMACY Indonesian Journal of Chemistry Jurnal Ilmu Kefarmasian Indonesia Jurnal Ilmiah Kanderang Tingang Molluca Journal of Chemistry Education (MJoCE) Panrannuangku Jurnal Pengabdian Masyarakat Jurnal Abdi Masyarakat Indonesia Makara Journal of Science
Ruslin Hadanu
Universitas Sembilanbelas November Kolaka
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Economics, Econometrics & Finance Education Engineering Health Professions Immunology & microbiology Library & Information Science Materials Science & Nanotechnology Medicine & Pharmacology Public Health

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Journal : INDONESIAN JOURNAL OF PHARMACY

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Modeling of Quinoacridinium Derivatives as Antitumor Agents using a QSAR analysis Hadanu, Ruslin
Indonesian Journal of Pharmacy Vol 30 No 3, 2019
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (939.229 KB) | DOI: 10.14499/indonesianjpharm30iss3pp167

Abstract

A QSAR analysis has been performed on a compound series of 1-11 quinoacridinium derivatives as internal test compounds, and compounds of 12-15 quinoacridinium derivatives as external test compounds. The electronic descriptors used in this study were atomic net charge (q), dipole moment (μ), ELUMO, EHOMO, polarizability (α), and Log P. They were calculated through HyperChem for Windows 8.0 software using semi-empirical PM3 method. The antitumor activity (IC50) of quinoacridinium derivative compounds was obtained from literature. Furthermore, the model of QSAR equation was analyzed through RML method which produced the best QSAR equation model: Log IC50 = -13.010 + 15.338(qC3) - 4.31(qC4) - 155.308(qC9) + 33.626(qC11) + 26.626(qC12) + 24.631(qC14) - 0.228(μ) - 0.621(ELUMO) - 0.066(α) + 0.233(Log P). The model of QSAR equation has a correlation coefficient n = 11, (r) = 1.00, (r2) = 1.00, SE = 0, and PRESS = 0.003. Among 28 compounds of quinoacridinium derivative which were designed, only 15 compounds, namely 16, 19-20, 22-28, 30-32, 39, and 40 compounds, have been recommended to be synthesized in the laboratory.
Co-Authors Adelin, La Alimuddin Alimuddin Amin, Muhtar Apituley, Daniel Ambrosius Nicholas Ayu Kusumawati Ayu Rahayu Azzajjad, Muhammad Fath Chairil Anwar Daniel Ambrosius Nicholas Apituley Dewi Satria Ahmar Dian Permana Eti Nurwening Sholikhah Halim Halim, Halim I Wayan Sutapa Ilimu, Edi Iqmal Tahir Iqmal Tahir Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina La Adelin Mahardika Agus Widjayanti Mahardika Agus Wijayanti Mahardika Agus Wijayanti Mahardika Agus Wijayanti Marham Sitorus Musdalifatul Adewia MUSTAFA MUSTAFA Mustafa Mustafa Mustofa . Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Muzuni, Muzuni Nazudin . NAZUDIN NAZUDIN Nazudin, Nazudin Nur Salam Nurfianti Nurwijayanti Sabirin Mastjeh Sabirin Mastjeh Sabirin Mastjeh Sabirin Mastjeh Salim Idris Samsaifil Samsaifil Sitarina Widyarini