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All Journal JC-T (Journal Cis-Trans) : Jurnal Kimia dan Terapannya
Daratu Eviana Kusuma Putri
Jurusan Kimia, FMIPA, Universitas Negeri Malang, Indonesia.
Biochemistry, Genetics & Molecular Biology

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Model QSAR dari Turunan 3- tersubstitusi 4-Anilino Kumarin terhadap Aktivitas Anti-kanker Pankreas Daratu Eviana Kusuma Putri; Harno Dwi Pranowo; Anugrah Ricky Wijaya; Aman Santoso
JC-T (Journal Cis-Trans) : Jurnal Kimia dan Terapannya Vol. 5 No. 1 (2021)
Publisher : Universitas Negeri Malang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.17977/um0260v5i12021p013

Abstract

Quantitative structure-activity relationship (QSAR) from 3-substituted 4-anilino coumarin derivativesas anti pancreas cancer had been successfully generated and validated. The 3-substituted 4-anilinocoumarin derivatives structures and their biological activities were taken from the research of Luo et al.Each structure of 3-substituted 4-anilino coumarin derivatives was optimized using DFT/BPV86 6-31Gmethod. The QSAR models were generated by Multi Linear Regression (MLR) and the best model gainedwas: Log IC50 = 4,02 + (-7,126 x qC7) + (-5,709 x qC8) + (6,845 x qC18); n = 18; r2 train = 0.701; r2 test = 0.849, Fkal/Ftab = 3,269; SEE = 0.230. From this model, Log IC50 of pancreas cancer from 3-substituted 4- anilino coumarin derivatives can be reduced by modifying qC7, qC8, dan qC18 as the coefficient values ofeach descriptor.
Co-Authors Aman Santoso Anugrah Ricky Wijaya Harno Dwi Pranowo