QSAR Study for a Series of 31 Peptide-Mimetic Analogues with the Ability to Inhibit HIV-1 Protease Using Receptor Surface Analysis
Journal Title: International Journal of Modern Engineering Research (IJMER) - Year 2013, Vol 3, Issue 2
Abstract
Abstract: The quantitative structure–activity relationship analysis of a set of 31 peptide- mimetic analogues of HIV – 1 protease inhibitors was performed by receptor surface analysis. RSA is a useful tool in situations when the 3D structure of the receptor is unknown since one can build a hypothetical model of the receptor site. A receptor surface model embodies essential information about the hypothetical receptor site as a three-dimensional surface with associated properties such as hydrophobicity, partial charge, electrostatic (ELE) potential, van der Waals (VDW) potential, and hydrogen bonding propensity. The surface points that organize as triangle meshes in the construction of the RSA store these properties as associated scalar values. Receptor surface models provide compact, quantitative descriptors, which capture threedimensional information of interaction energies in terms of steric and electrostatic fields at each surface point, which in other techniques are calculated using probe interactions at various grid points. These descriptors can be used for 3D QSAR studies.
Authors and Affiliations
Dr. T. Anthoney Swamy
Keywords
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