APLIKASI KOMPUTASI KIMIA DALAM ANALISIS HUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS (HKSA) DARI SENYAWA AKTIF ANTIBAKTERI ANALOG N-ALKIL IMIDAZOL PADA BAKTERI (Staphilococcus aureus) DENGAN PARAMETER ELEKTRONIKMETODE AUSTIN MODEL (AM 1)
Abstrak: A quantitative
structure activity relationship study on a series of N-alkyl imidazole
analogues using combination of various atomic descriptors and molecular
descriptors have been investigated. The research was aimed to obtain mathematic
equation Quantitative Structure-Activity Relationship of N-alkyl Imidazole
analougues as antibacterial agents at bacteria Staphilococcus aureus with
electronic parameters used semiempiric Austin Model 1 (AM1) method .Several statistical expressions were
developed using stepwise multiple liner regression analysis. The best
quantitative structure activity relationship models were further validated by
leave-one-out method of cross-validation. The study revealed that the atomic
net charges of C2&C3,E-Homo,E-lumo,dipole moment (µ),and Total Energy (ET)
contributed positively, and atomic net charges of C1,N1,&N2,Binding Energy
(Eb),RMS Gradient (RMS), and Elecrtonic Energy (Ee) contributed negatively. The quantitative
structure activity relationship study provides important structural insights in
designing of potent antibacterial agents. Several alternative models which have
possibility to express the correlation betwen biological activity and
electronic parameters, ”The best model” is represented by a linear function of
activity versus atomic net charges of C2&C3 and E-Homo,E-lumo,dipole moment
(µ),and Total Energy (Ee) is axpressed by:
Log(1/C) = 114,614 (±28,461) + 505,362 (±149,739) qC2 + 247,641(±47,025)qC3 + 0,819(±0,379) E-Homo +
93,404 (±25,997)E-Lumo + -24,982(±6,066)µ + -0,002(±0,000).ET The cross
validation analisys give minimal value of PRESS = 106,231and SEP = 3,435
Penulis: Rizqi Nur Azizah,
Gemini Alam, Yusnita Rifai, Christiana Lethe
Kode Jurnal: jpfarmasidd130283
