Design of selective cyclooxygenase-2 (COX-2) inhibitors is still a challenging task because of active site similarities between COX isoenzymes. To help with this issue, we tried to generate a 3D-QSAR (3 dimensional quantitative structure activity relationship) model that might reflect the essential features of COX-2 active sites. Compounds in a series of resveratrol derivatives inhibitors with ...

We have carried out a computational structure-based design of new potent pyrrolidine carboxamide (PCAMs) inhibitors of enoyl-acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis (MTb). Three-dimensional (3D) models of InhA-PCAMx complexes were prepared by in situ modification of the crystal structure of InhA-PCAM1 (Protein Data Bank (PDB) entry code: 4U0J), the reference compound...

hirudin is an anticoagulant agent of the salivary glands of the medicinal leech. recombinant hirudin (r-hir) displays certain drawbacks including bleeding and immunogenicity. to solve these problems, cysteine-specific pegylation has been proposed as a successful technique. however, proper selection of the appropriate cysteine residue for substitution is a critical step. this study has, for the ...

conclusions our underlying hypothesis is that recapitulating the three-dimensional early embryonic structure, in order to reproduce better in vitro the three-dimensional morphogenetic-like re-arrangements, would improve cells differentiation, when in vivo transplanted; moreover, it could be used as a simplified cancer disease model and reliable drug evaluation method as well. results the proces...

We present a multiscale agent-based non-small cell lung cancer model that consists of a 3D environment with which cancer cells interact while processing phenotypic changes. At the molecular level, transforming growth factor beta (TGFbeta) has been integrated into our previously developed in silico model as a second extrinsic input in addition to epidermal growth factor (EGF). The main aim of th...