Yenamandra S. Prabhakar

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The quantitative structure-activity relationships (QSAR) of the Aldose Reductase (AR) inhibitory activity of 48 flavones were studied using Free-Wilson, Combinatorial Protocol in Multiple Linear Regression (CP-MLR), and Partial Least Squares (PLS) procedures. For the latter two procedures 152 Molconn-Z parameters and six indicators corresponding to the(More)
CoMFA and CoMSIA based 3D-QSAR of HIV-1 RT wild and mutant (K103, Y181C, and Y188L) inhibitory activities of 4-benzyl/benzoyl pyridin-2-ones followed by protein informatics of corresponding non-nucleoside inhibitors' binding pockets from pdbs 2BAN, 3MED, 1JKH, and 2YNF were analysed to discover consensus features of the compounds for broad-spectrum(More)
Two series of closely related antimalarial agents, 7-chloro-4-(3',5'-disubstituted anilino)quinolines, have been analyzed using Combinatorial Protocol in Multiple Linear Regression (CP-MLR) for the structure-activity relations with more than 450 topological descriptors for each set. The study clearly suggested that 3'- and 5'-substituents of the anilino(More)
A strategy is described to identify new antimalarial agents to overcome the drug resistance and/or failure issues through in silico screening of multiple biological targets. As a part of this, three enzymes namely CTPS, CK, and GST were selected, from among 56 drug targets of P. falciparum, and used them in virtual screening of ZINC database entries which(More)
An algorithm, based on "vertex priority values" has been proposed to uniquely sequence and represent connectivity matrices of chemical structures of cyclic/acyclic functionalized achiral hydrocarbons and their derivatives. In this method, "vertex priority values" have been assigned in terms of atomic weights, subgraph lengths, loops, and heteroatom(More)
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