QSAR Studies of Potent Inhibitors of Malaria Parasite Dihydroorate Dehydrogenase By Comparative Analysis
Sharma Rajesh, Rajesh Patel, Patil Swaraj · 2012
Three-dimensional quantitative structure–activity relationship (3D-QSAR) analyses were carried out on derivatives as Dihydroorate dehydrogenase inhibitors in order to elucidate their antimalarial activities. The most significant values of model 1 generated are internal predictivity 77.039% (q2 =0.77039) and external predictivity 89.00 % (pred_r2 = 0.89) variance in antimalarial activity. The comparative studies had performed with different software. By studying the QSAR model one can select the suitable parameter for designing active compound with maximum potency and relation of the physiochemical property with biological activity can be easily understood. It is hoped that the work presented here will play an important role in understanding the relationship of physiochemical parameters with structure and biological activity. By studying the QSAR model one can select the suitable parameter for designing active compound for antimalarial activity with maximum potency. By the help of the QSAR we can generate a most active compound which is helpful in the future designing of the new compound. The parameter which contribute maximum in the biological activity are molecular weight (MW), Principal Moment of Inertia – Z (PMIZ) and Non-1,4 Van der waal Energy N1,4 VDWE. Valstat software generates the biological equation and the correlation matrix which is beneficial in understanding the potency of the compound. KEY WORD: Dihydroorate dehydrogenase inhibitors, antimalarial, external predictivity, potency, structure