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.
Rumpun Ilmu
Kimia
Bahasa Asli/Original Language
English
Level
Internasional
Status
Dokumen Karya
No
Judul
Tipe Dokumen
Aksi
1
2016-QSAR-Global Research Online-Jurnal Jufrizal.pdf
[PAK] Full Dokumen
2
Design of New Potential Antimalaria Compound Based on QSAR Analysis of Chalcone Derivatives.pdf
