Analysis of quantitative structure-activity relationship of quinazoline compound had been carried out. Some of quinazoline
derivative structures and activities were taken from literature. Electronic and molecular parameters were calculated by using DFT
(B3LYP/6-31G) method. Multi-linearity regression analysis was employed to determine QSAR equation model. The result of the
analysis is QSAR equation, described asfollows:
Log IC50 = -0.896 + 6.476qC12 + (-33.215)qC19 + (-49.783)HOMO + 0.005Volume + (-0.473)Log P + (-0.007)Mass
(n = 34, R
2
= 0.951, PRESS = 0.602, SD = 0.282, ?
2
= 0.220)
This equation was utilized to design and predict a new compound containing a more effective bioactivity as an anti-cancer. From the
analysis, we found two new compounds with IC50 = 1.820 nM) and IC50 = 1.585 nM on EGFRWT protein. These compounds have met
the Lipinski’s rule, claiming them as fine drug molecules with a good adsorption system.
Rumpun Ilmu
Kimia
Bahasa Asli/Original Language
English
Level
Internasional
Status
Dokumen Karya
No
Judul
Tipe Dokumen
Aksi
1
2017-Global Research Online-Herlina.pdf
[PAK] Full Dokumen
2
Study of Quinazoline Derivative Compound as Anticancer on EGFRWT Protein using Quantitative Structure-Activity Relationship (QSAR).pdf