ACADSTAFF UGM
| Title | : | Study of Quinazoline Derivative Compound as Anticancer on EGFRWT Protein using Quantitative Structure-Activity Relationship (QSAR) |
| Author | : |
HERLINA RASYID (1) Dr.rer.nat. Ria Armunanto, S.Si, M.Si. (2) Prof. Drs. Bambang Purwono, M.Sc., Ph.D. (3) |
| Date | : | 0 2017 |
| Keyword | : | Quinazoline, protein EGFRwt , QSAR, DFT (B3LYP/6-31G) Quinazoline, protein EGFRwt , QSAR, DFT (B3LYP/6-31G) |
| 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. |
| Group of Knowledge | : | Kimia |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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| No | Title | Action |
|---|---|---|
| 1 |
2017-Global Research Online-Herlina.pdf
Document Type : [PAK] Full Dokumen
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| 2 |
Study of Quinazoline Derivative Compound as Anticancer on EGFRWT Protein using Quantitative Structure-Activity Relationship (QSAR).pdf
Document Type : [PAK] Cek Similarity
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View |
| 3 |
PEER REVIEW_BAMBANG PURWONO 19.pdf
Document Type : [PAK] Peer Review
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