Journal: Sensors (Basel, Switzerland)

Article Title: Construction of Fluorescent Immunosensor Quenchbody to Detect His-Tagged Recombinant Proteins Produced in Bioprocess

doi: 10.3390/s21154993

Figure Lengend Snippet: -CDOCKER Energy and -CDOCKER Interaction Energy calculated by CDOCKER in Discovery Studio for each mutant.

Article Snippet: A docking simulation based on the PDB structure 1KTR with bound ligand (His 4 ) was performed using CDOCKER, a grid-based molecular dynamics docking algorithm [ ], in Discovery Studio v18.1.0.1 (DS, Dassault Systèmes BIOVIA, Vélizy-Villacoublay, France).

Techniques: Mutagenesis

Journal: Cureus

Article Title: In Silico Analysis of Selected Mikania Constituents As Human HMG-CoA Reductase, Human Inducible Nitric Oxide Synthase, and Human Squalene Synthase Inhibitory Agents

doi: 10.7759/cureus.55110

Figure Lengend Snippet: Cdocker interaction energy analysis of 26 ligands with human HMG CoA reductase (hHMGR) using Discovery Studio® 3.1 F■: failed to dock; ◊: +-π interaction

Article Snippet: Further, all the above-mentioned ligands were prepared using the Cdocker in-build ligand preparation procedure (Discovery Studio® 3.1, Accelrys, Inc., San Diego, CA) for the present study [ ].

Techniques: Residue

Journal: Cureus

Article Title: In Silico Analysis of Selected Mikania Constituents As Human HMG-CoA Reductase, Human Inducible Nitric Oxide Synthase, and Human Squalene Synthase Inhibitory Agents

doi: 10.7759/cureus.55110

Figure Lengend Snippet: Cdocker interaction energy analysis of 26 ligands with human inducible nitric oxide synthase (hiNOS) using Discovery Studio® 3.1. F■: failed to dock; ◊- π- π: interaction; ▲: sigma-π interaction; ♦: π sigma interaction

Article Snippet: Further, all the above-mentioned ligands were prepared using the Cdocker in-build ligand preparation procedure (Discovery Studio® 3.1, Accelrys, Inc., San Diego, CA) for the present study [ ].

Techniques: Residue

Journal: Cureus

Article Title: In Silico Analysis of Selected Mikania Constituents As Human HMG-CoA Reductase, Human Inducible Nitric Oxide Synthase, and Human Squalene Synthase Inhibitory Agents

doi: 10.7759/cureus.55110

Figure Lengend Snippet: Cdocker interaction energy analysis of 26 ligands with human squalene synthase (hSQS) using Discovery Studio® 3.1. F■: failed to dock; ◊: sigma-π interaction

Article Snippet: Further, all the above-mentioned ligands were prepared using the Cdocker in-build ligand preparation procedure (Discovery Studio® 3.1, Accelrys, Inc., San Diego, CA) for the present study [ ].

Techniques: Residue

Journal: Antioxidants

Article Title: Ishophloroglucin A Ameliorates VEGF-Induced Epithelial-Mesenchymal Transition via VEGFR2 Pathway Inhibition in Microgravity-Stimulated Human Retinal Pigment Epithelial Cells

doi: 10.3390/antiox11112212

Figure Lengend Snippet: Computational docking prediction of IPA with VEGFRs. ( A ) Three- and ( B ) two-dimensional diagrams of the IPA-VEGFR2 complex were computationally predicted by in silico methods, and ( C ) the table shows IPA-VEGFR2 binding energy and interaction energy. In addition, the computational prediction shows a 3D simulation of ( D ) IPA-VEGFR1 and ( E ) -VEGFR3 docking. ( F ) The table indicates the results of the binding energy and CDOCKER interaction energy of the docking of IPA-VEGFR1 and IPA-VEGFR3.

Article Snippet: All modeling experiments were performed using the CDOCKER INTERACTION program (Discovery Studio 2018, Accelrys, Inc., San Diego, CA, USA), which provides a unique set of tools to model protein–ligand interactions and predicts how a small flexible molecule such as a substrate or a drug candidate binds to a 3D protein structure represented by grid interaction potentials.

Techniques: In Silico, Binding Assay