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

doi:10.17977/um0260v5i12021p013

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

Abstract

Model Quantitative structure-activity relationship (QSAR) dari turunan 3-tersubstitusi 4-anilino kumarin terhadap aktivitasnya sebagai anti-kanker pankreas telah berhasil dibuat dan divalidasi. Struktur molekul turunan 3-tersubstitusi 4-anilino kumarin dan aktivitas biologisnya yang digunakan disitasi dari penelitian yang telah dilakukan oleh Luo dkk. (Luo et al., 2017). Setiap molekul turunan 3-tersubstitusi 4-anilino kumarin yang digunakan dioptimasi menggunakan metode kalkulasi DFT/BPV86 6-31G. Model analisis QSAR dibentuk menggunakan metode Multi Linear Regression (MLR) dan model terbaik yang didapatkan adalah: 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, F_kal/F_tab = 3,269; SEE = 0.230.

Keywords

Anti-kanker, kumarin, QSAR, MLR

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DOI: http://dx.doi.org/10.17977/um0260v5i12021p013