Kajian Senyawa Turunan Benzopirazin sebagai Antimalaria Menggunakan Metode HKSA dan MLR

Abstract

The optimization of molecular geometry, study of the quantitatife structureactivity relationship (QSAR) and multilinear regression (MLR) on derivatives benzopirazine compounds have been conducted with substitution groups electron (R7) donors such as:-Br,-COOH,-NH2,-NH3,-OH and-C5H6. Molecular structure model have been done with computationally using hyperchem 8.0.10 sofware. Results geometry optimization using the semi-emperical AM1 method show the total energy of each compound by A1-A6. Determine of the relationship between descriptors included Log P, Polari, SAG, SAA, EH, EHOMO, ELUMO, ΔEG, MD and clean charge with antimalarial activity (IC50 Experiments) shows a correlation. Descriptor show a relationship with antimalarian activity (IC50 Experiments) then, determined the best QSAR equal model condocted with multilinear regression analysis using SPSS 22 program. The results of analysis obtained for the best QSAR equation model found in model 4 equation: Log 1/IC50 = 2.357-(0.041) EH + (0.297) Polari-(0.

Modeling the Relationship of Net Atomic Charge with the Activity of 5-Aminopyrazole Derivative Compounds as Antioxidants with AM1 Method

“…Correlation test aims to determine the level of closeness of the relationship between variables. The results of the correlation show that all the descriptors of 5-aminopyrazole derivatives have a relationship with biological activity as indicated by the criteria values that are close to +1 and -1 values and a significance value of <0.05 [20].…”

“…The statistical method used in the QSAR analysis is the correlation method and the multilinear regression method to produce the QSAR equation model. Correlation analysis was carried out to see the descriptors that had a biological activity relationship with Log 1/IC50 experimentally [20] and their independent variables which included qN1, qN2, qC3, qC4, qC5, qN6. Correlation test aims to determine the level of closeness of the relationship between variables.…”

“…The R Square value of 0.524 describes the effect of the independent variable (descriptor) on the dependent variable (biological activity) [22]. The SE (Standard Error) value is a parameter measuring the value of the error variation in the experiment [20]. The SE value in model 1 is 0.1462.…”

“…In geometry optimization, a stable conformation of the compound with the lowest potential energy is obtained by doing iterations where energy calculations occur when the conformational change of the compound occurs and occurs repeatedly until it reaches the convergence limit, in this study the convergence limit is 0.00001 kcal. If fulfilled, a stable compound with the lowest potential energy will be obtained [20]. From the results of the calculation of the potential energy of the first 5-aminopyrazole derivative (A1) before optimization -95496.7200653 kcal/mol and after optimization, it is smaller, namely -108117.4006019 kcal/mol as shown in Table 1.…”

“…The potential energy proves that geometric optimization affects bond angles and distances. between atoms so that energy changes occur until the lowest potential energy is obtained which indicates the molecular structure of the compound in a stable state has been reached [20].…”