ACADSTAFF UGM
| Title | : | Design of New Potential Antimalaria Compound Based on QSAR Analysis of Chalcone Derivatives |
| Author | : |
Dr.rer.nat. Ria Armunanto, S.Si, M.Si. (1) Prof. Drs. Bambang Purwono, M.Sc., Ph.D. (2) JUFRIZAL SYAHRI (3) |
| Date | : | 0 2016 |
| Keyword | : | Antimalaria, Chalcone, QSAR Analysis. Antimalaria, Chalcone, QSAR Analysis. |
| Abstract | : | Quantitative structure and activity relationship (QSAR) analysis was the sophisticated method in rational drug design, based on combination of statistical and computational chemistry calculations. Electronic and molecular descriptors for 31 chalcone derivatives were calculated using DFT/B3LYP. The best obtained QSAR equation was determined by multiple linear regression was log pIC50 = 30.719 (qC6) – 44.913 (qC7) – 101.702 (qC8) – 89.497 (qO16) ?37.408 (ELUMO) – 67.188. The equation has 95% conviction level with the statistical parameters n = 31, r = 0.968, r2 = 0.937, adjusted r2 = 0.920, SEE = 0.096, Fcalc/Ftable = 21.712 and PRESS = 0.174. This model was used to design 7 new potential antimalaria compounds of chalcone derivatives with the best log pIC50 value is ?5.106; ?6.421 and ?8.305. |
| Group of Knowledge | : | Kimia |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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| No | Title | Action |
|---|---|---|
| 1 |
2016-QSAR-Global Research Online-Jurnal Jufrizal.pdf
Document Type : [PAK] Full Dokumen
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| 2 |
Design of New Potential Antimalaria Compound Based on QSAR Analysis of Chalcone Derivatives.pdf
Document Type : [PAK] Cek Similarity
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| 3 |
PEER REVIEW_BAMBANG PURWONO 20.pdf
Document Type : [PAK] Peer Review
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