Karya
Judul/Title Study of Quinazoline Derivative Compound as Anticancer on EGFRWT Protein using Quantitative Structure-Activity Relationship (QSAR)
Penulis/Author HERLINA RASYID (1); Dr.rer.nat. Ria Armunanto, S.Si, M.Si. (2); Prof. Drs. Bambang Purwono, M.Sc., Ph.D. (3)
Tanggal/Date 2017
Kata Kunci/Keyword
Abstrak/Abstract 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
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3PEER REVIEW_BAMBANG PURWONO 19.pdf[PAK] Peer Review