QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP AND MOLECULAR MODELLING STUDIES ON HIV 1 INTEGRASE INHIBITORS

Shailendra Agarwal, Suparna Ghosh, Anita K., Shweta Singh Career College, Barkatullah University, Bhopal 462021 shailgenie143@gmail.com

Human immunodeficiency virus type I (HIV 1) is the causative agent of acquired immunodeficiency syndrome (AIDS) which has become a major world wide epidemic since 1981. The use of a 1,3,4-oxadiazole in combination with an 8-hydroxy-1,6-naphthyridine ring system has been shown to deliver potent enzyme and antiviral activity through inhibition of viral DNA integration.

A quantitative structure activity relationship (QSAR) study has been made on a series of HIV 1 integrase inhibitors, namely, a series of 1,3,4 Oxadiazole substituted Napthyridines. The study reveals significant correlation between anti HIV potencies and some physiochemical properties of the compounds, indicating that for the series the activity of the compound is controlled by the molecular topology along with certain other parameters. This could rationalize the integrase proliferation activity profile of the compounds used in the present study as well as the important structural features responsible for the activity. Using the correlation some potent prospective IN inhibitors have been predicted. From this QSAR study, we find that molecular connectivity is the important parameters that govern IN proliferation activity of the 1,3,4 Oxadiazole substituted napthyridine. It is also inferred that interaction of an aromatic substituent with the enzyme can play a good role in proliferation activity, whereas compounds with lesser number of oxygen atom may prove to be detrimental for the activity