ACADSTAFF UGM
| Title | : | USE OF ATOMIC CHARGE DESCRIPTORS CALCULATED BY ELECTRONEGATIVITY EQUALIZATION METHOD IN QSAR ANALYSIS OF INHIBITOR PGAM1 XANTHONE DERIVATIVE COMPOUNDS |
| Author | : |
Mokhammad Fajar Pradipta, S.Si.,M.Eng. (1) |
| Date | : | 16 2019 |
| Keyword | : | QSAR,PGAM1 inhibitor,Mulliken population analysis, EEM,multilinear regression QSAR,PGAM1 inhibitor,Mulliken population analysis, EEM,multilinear regression |
| Abstract | : | Application of atomic charge descriptors calculated by electronegativity equalization method (EEM) had been conducted on QSAR analysis of anticyanobacteria maleimide derivative compounds. This research aimed to examine application of EEM in descriptor calculations performed on the QSAR method using multiple linear regression (MLR) analysis for the new design of anticyanobacteria compounds. Molecular optimization was conducted using MNDO semiempirical method applied to the maleimide derivative compounds. The atomic charge descriptor calculated by Mulliken population analysis method and EEM using compounds structure optimized by MNDO. The QSAR model were derived from MLR analysis by using backward method. Based on the results of this study, EEM was an atomic net charge descriptor calculation method that gives less accurate results but had a faster time compared to APM resulting from semiempirical optimization methods CNDO, MNDO, AM1, and PM3. QSAR using the MLR method by calculating the atomic net charge descriptor with the APM method showed the best results on 19 PGAM1 inhibitor xanthone derivative compounds, indicated by the correlation coefficient value of 0.96 and PRESS score of 0.12. |
| Group of Knowledge | : | |
| Level | : | Internasional |
| Status | : |
Published
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