Current Computer - Aided Drug Design - Volume 8, Issue 1, 2012

Chemobioinformatics: The Advancing Frontier of Computer-Aided Drug Design in the Post-Genomic Era Modern drug discovery is a highly expensive process, the cost of discovering one new drug ranging from $400 million to $2 billion. Drug design usually starts with the isolation of “lead” compounds, found by different approaches which include ethnopharmacology, natural product chemistry, screening of chemical librarie Read More

In the study, 18 antiepileptic hydantoin analogues were investigated by means of reversed-phase HPLC on C- 18 stationary phase and eluent acetonitrile-water. Quantitative structure-retention relationship (QSRR) study has been applied in order to understand factors that affect the retention which is closely correlated to the activity (ED50 values). To overview the compounds for similarities and dissimilarities principal Read More

Human Immunodeficiency Virus (HIV)-1 protease is one of the key targets for Acquired Immunodeficiency Syndrome (AIDS). A large number of inhibitors are being designed for this target with the focus towards interactions with backbone atoms to combat drug resistance. In the present study, we have developed QSAR models for 99 inhibitors which include P1/P1' and P2/P2' substituents with diverse scaffolds. In the prese Read More

The transporter associated with antigen processing (TAP) is essential for peptide delivery from the cytosol into the lumen of the endoplasmic reticulum (ER), where these peptides are loaded on a major histocompatibility complex (MHC) I molecules and form peptide-MHC complex. The peptide-MHC leaves the ER and displays their antigenic cargo on the cell surface to cytotoxic T cells. In this study, 89 physicochemical pr Read More

A novel computational technology based on fragmentation of the chemical compounds has been used for the fast and efficient prediction of activities of prospective protease inhibitors of the hepatitis C virus. This study spans over a discovery cycle from the theoretical prediction of new HCV NS3 protease inhibitors to the first cytotoxicity experimental tests of the best candidates. The measured cytotoxicity of the compou Read More

A major concern in the development of acetyl-CoA carboxylase-inhibiting (ACCase; EC 6.4.1.2) herbicides is the emergence of resistance as a result of the selection of distinct mutations within the CT domain. Mutations associated with resistance have been demonstrated to include both active sites and non-active sites, including Ile-1781-Leu, Trp- 2027-Cys, Ile-2041-Asn, Asp-2078-Gly, and Gly-2096-Ala (numbered according to t Read More

Lysine sulfonamide and its structural analogs, a class of Human Immunodeficiency Virus protease inhibitors has gained importance in recent years due to its mode of action. QSAR analysis for multiple ligand-receptor complexes can be performed using binding interaction energies derived from the molecular dynamics simulations. A Receptordependent QSAR (RD-QSAR) analysis was carried out for 65 lysine sulfonamide analogs Read More