Qsar based Modeling of Anti Malarial Activities of Some Compounds against P. Falciparum using Selected Topological and hysiochemical Parameters
A number of drugs have been investigated for their use in the treatment of malaria. However, new strains of
P.falciparum resistant found against some of the existing drugs, which are causing a substantial deterioration in the clinical
treatment. This has motivated the search for new anti malarial drugs that are effective against this strain of malaria, thus
having a very high priority in anti malarial drug design. A set of 21 compounds has been chosen in the present study for its
anti malarial activity reported in the form of log RA, . i.e. logarithm of relative activity (RA = IC 50 of artemesinin / IC 50 of
The present study investigates the impact of topological parameters on the anti malarial activity of given set of compounds
active against D-6, strains of P.Falciparum, using QSAR analysis, followed by its statistical evaluation using regression
analysis. An indicator parameter has also been used signifying the presence of halogen atom at suitable position. The
statistical analysis of the data produced the highest R 2 value (0.9640) and R 2 CV (0.9626) for the best penta parametric model
suggested that almost 96% variance in the data could be explained using this model.
The best model obtained showed the significance of connectivity indices in modeling the activity. A high value of third order
connectivity indice and first order valence connectivity indice and low value of third order valence connectivity indice along
with the presence of halogen atom attached to the phenyl ring are effective for modeling the activity.
Index terms - QSAR, cross validation, topological parameters, regression and connectivity indices.