Model QSAR dari Turunan 3- tersubstitusi 4-Anilino Kumarin terhadap Aktivitas Anti-kanker Pankreas

Daratu Eviana Kusuma Putri (Jurusan Kimia, FMIPA, Universitas Negeri Malang, Indonesia.)
Harno Dwi Pranowo (Departemen Kimia, FMIPA, Universitas Gadjah Mada, Indonesia)
Anugrah Ricky Wijaya (Jurusan Kimia, FMIPA, Universitas Negeri Malang, Indonesia.)
Aman Santoso (Jurusan Kimia, FMIPA, Universitas Negeri Malang, Indonesia.)

JC-T (Journal Cis-Trans) : Jurnal Kimia dan Terapannya
Vol. 5 No. 1 (2021)

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.