Comparative Docking and CoMFA Analysis of Curcumine Derivatives as HIV-1 Integrase Inhibitors

The docking studies and comparative molecular field analysis (CoMFA) were performed on highly active molecules of curcumine derivatives against 3′ processing activity of HIV-1 integrase (IN) enzyme. The optimum CoMFA model was selected with statistically significant cross-validated r2 value of 0.815 and non-cross validated r2 value of 0.99. The common pharmacophore of highly active molecules … Continued

CoMFA and CoMSIA of Diverse Pyrrolidine Analogs as Dipeptidyl Peptidase IV Inhibitors: Active Site Requirements

The inhibition of dipeptidyl peptidase IV (DPP-IV) has emerged as an attractive target in the treatment of type 2 diabetes. In view of this development, a critical analysis of structural requirements of the DPP-IV inhibitors is envisioned to identify the significant features toward design of selective inhibitors. The comparative molecular field analysis (CoMFA) and comparative … Continued

Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis of Hydroxyethylamine Derivatives as Selective Human BACE-1 Inhibitor

Three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed based on comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), on a series of 43 hydroxyethylamine derivatives, acting as potent inhibitors of β-site amyloid precursor protein (APP) cleavage enzyme (BACE-1). The crystal structure of the BACE-1 enzyme (PDB ID: 2HM1) with one of … Continued

Fragment-based QSAR: Perspectives in Drug Design

Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for the identification of hits, generation of leads, as well as to accelerate the optimization of leads into drug candidates. Quantitative structure-activity relationship (QSAR) methods … Continued

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