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

Authors

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.

DOI:

https://doi.org/10.17977/um0260v5i12021p013

Keywords:

Anti-kanker, Kumarin, QSAR, MLR

Abstract

Quantitative structure-activity relationship (QSAR) from 3-substituted 4-anilino coumarin derivatives
as anti pancreas cancer had been successfully generated and validated. The 3-substituted 4-anilino
coumarin 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 6-31G
method. The QSAR models were generated by Multi Linear Regression (MLR) and the best model gained
was: 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 of
each descriptor.