QSAR analysis of benzothiazole derivatives of antimalarial compounds based on AM1 semi-empirical method

R Hadanu, S Idris, IW Sutapa - Indonesian Journal of Chemistry, 2015 - journal.ugm.ac.id
Indonesian Journal of Chemistry, 2015journal.ugm.ac.id
Abstract Quantitative Structure and Activity Relationship (QSAR) analysis of 13
benzothiazoles derivatives compound as antimalarial compounds have been performed
using electronic descriptor of the atomic net charges (q), dipole moment (μ), E LUMO, E
HOMO and polarizability (α). The electronic structures as descriptors were calculated
through HyperChem for Windows 7.0 using AM1 semi-empirical method. The descriptors
were obtained through molecules modeling to get the most stable structure after geometry …
Abstract
Quantitative Structure and Activity Relationship (QSAR) analysis of 13 benzothiazoles derivatives compound as antimalarial compounds have been performed using electronic descriptor of the atomic net charges (q), dipole moment (μ), E LUMO, E HOMO and polarizability (α). The electronic structures as descriptors were calculated through HyperChem for Windows 7.0 using AM1 semi-empirical method. The descriptors were obtained through molecules modeling to get the most stable structure after geometry optimization step. The antimalarial activity (IC 50) were taken from literature. The best model of QSAR model was determined by multiple linear regression approach and giving equation of QSAR: Log IC 50= 23.527+ 4.024 (qC 4)+ 273.416 (qC 5)+ 141.663 (qC 6)–0.567 (E LUMO)–3.878 (E HOMO)–2.096 (α). The equation was significant on the 95% level with statistical parameters: n= 13, r= 0.994, r 2= 0.987, SE= 0.094, F calc/F table= 11.212, and gave the PRESS= 0.348. Its means that there were only a relatively few deviations between the experimental and theoretical data of antimalarial activity.
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