Published Paper Details:

Since long time there is lot of progress in anti-HIV-1 therapy, still antiviral chemotherapy suffers from various side effects and drug resistance. The oxadiazole compound has proved to inhibit integration activity to block viral replication at non-toxic concentrations. To understand the properties, a linear quantitative structure activity relationship (QSAR) model is presented for modeling and predicting the inhibition of HIV-1 integrase. The model was produced by using the stepwise multiple linear regression technique on a database that consist of 67 recently discovered 1, 3, 4-oxadiazole substituted naphthyridine derivatives. The developed QSAR model was evaluated for statistical significance and predictive power; Physicochemical Parameters of all compounds have been calculated using chemsketch program of ACD labs. Further topological indices were calculated using dragon software and connectivity indices along with correlation matrix was used to find out the relationship among compound. The compounds are divided into training set of 55 compounds which includes 82% of whole data set and test set of 12 compounds which include 18% of whole data set. Then the models are made by using observed and estimated values and by plotting graph between them. Thus, the key conclusion of this study is its connectivity index order 1, lowest unoccupied molecular orbitals and further it has significant affect on the inhibition of HIV-1 integrase activity by 1, 3, 4-oxadiazole substituted naphthyridine derivatives. The study will be helpful in designing potent antagonists of HIV-1 integrase.We have observed that in our case R2 for models with biparameteric, tetraparametric molecular descriptors are 0.7368 and 0.7560 respectively while as Veerasamy Ravichandran et al reported 0.643 and 0.748. That's why our results are much more superior then the result reported by Veerasamy Ravichandran et al.