CINF 36 |
| Study of mutants associated with Indinavir and its related congeners was performed and the results analyzed using Cheminformatics approach. In continuation of our previous understanding of ‘different pocket sizes for different mutants', this study was aimed to explore the effect of substituents' binding on three major pockets of HIV protease viz. P1' P2 and P3. The information obtained was used to design effective substituents which can be used with other novel pharmacophore(s) to generate new leads. Different mutant variants such as K60C, V18C, NL4-3 (molecularly cloned strain), 4X and Q60C including WT were considered and their binding pattern relating to IC50 and CIC95 data was studied. Maximum of 36 data-points for each mutant position aiming at particular viral pocket were retrieved from the literature. Total of 36x5 data-points for each biological activity were collected. Quantitative statistical relationships were developed using various descriptors and regression techniques. It is anticipated that the results of this study would help in the development of efficient chemical probes/leads by evolution of existing examples.
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Sci-Mix
8:00 PM-10:00 PM, Monday, August 20, 2007 BCEC -- Exhibit Hall - B2, Sci-Mix
Division of Chemical Information |
