The index of ideality of correlation: QSAR studies of hepatitis C virus NS3/4A protease inhibitors using SMILES descriptors.

Robust and reliable QSAR models were developed to predict half-maximal inhibitory concentration (IC50) values of hepatitis C virus NS3/4A protease inhibitors from the Monte Carlo technique. 524 HCV NS3/4A protease inhibitors were extracted from the scientific literature to create a reasonably large set. The models were developed using CORAL software by using two target functions namely target function 1 (TF1) without applying the index of ideality of correlation (IIC) and target function 2 (TF2) that uses IIC. The constructed models based on TF2 were statistically more significant and robust than the models based on TF1. The determination coefficients (r2) of training and test sets were 0.86 and 0.88 for the best split based on TF2. The promoters of the increase/decrease of activity were also extracted and interpreted in detail. The model interpretation results explain the role of different structural attributes in predicting the pIC50 values of hepatitis C virus NS3/4A protease inhibitors. Based on the mechanistic model interpretation results, eight new compounds were designed and their pIC50 values were predicted based on the average prediction of ten models.

A placebo controlled study of albendazole in the treatment of pulmonary echinococcosis.

Infection with Echinococcus granulosus is endemic in Middle Eastern countries. Some patients are noted to undergo spontaneous resolution, but many require surgical removal with its associated risks. Although, there are studies showing favourable responses to medical treatment, there is no controlled study on the effect of albendazole. In this study, 20 patients with 179 E. granulosus cysts affecting the lungs were entered into a triple blind parallel randomized clinical trial comparing the effects of albendazole versus placebo. Fifteen patients (150 cysts) completed 6 months of treatment; four patients (26 cysts) were in the placebo group and 11 patients (124 cysts) in the treatment group receiving 800 mg albendazole daily in three cycles of 6 weeks with 2 weeks between cycles. Ten of 11 patients (91%) in the treatment group showed either cure (five patients) or improvement (five patients); in the placebo group, only one of four (25%) showed spontaneous improvement but no cure. In the treatment group, 88 of 124 cysts (71%) showed improvement compared to four of 26 (15.4%) in the placebo group (p=0.000). Complication from therapy was insignificant; one case had recurrent disease, which responded to further therapy. It is suggested that patients suffering from uncomplicated hydatid disease should be given a trial of albendazole before surgery is considered.