Journal: Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry

Article Title: Reversal Effect of Oxypeucedanin on P-glycoprotein-mediated Drug Transport

doi: 10.3390/molecules23081841

Figure Lengend Snippet: The detailed binding modes of ligands with P-gp and the LibDock Socre.

Article Snippet: The docking of ligands into the active sites of proteins was determined by Libdock commercial software (Discovery Studio version 4.0, Accelrys, Scottsdale, AZ, USA), which can be used to calculate the hotspot map for the protein active site including polar and non-polar groups.

Techniques: Binding Assay

Journal: Acta Pharmaceutica Sinica. B

Article Title: Selective inhibition of CDK4/6: A safe and effective strategy for developing anticancer drugs

doi: 10.1016/j.apsb.2020.05.001

Figure Lengend Snippet: Docking modes of CDK6 (PDB code 4AUA ) with 4 and CDK6 (PDB code 4TTH ) with 6 were generated using the Libdock protocol in Discovery Studio 2019 from Biovia® (formerly Accelrys®) Software Inc. The hydrogen bonds are shown as red dashed lines, and the number is the distance (Å). Figures were prepared using PyMOL.

Article Snippet: Figure 10 Docking modes of CDK6 (PDB code 4AUA ) with 25 and CDK6 (PDB code 4TTH ) with 29 were generated using the Libdock protocol in Discovery Studio 2019 from Biovia® (formerly Accelrys®) Software Inc.

Techniques: Generated, Software

Journal: Acta Pharmaceutica Sinica. B

Article Title: Selective inhibition of CDK4/6: A safe and effective strategy for developing anticancer drugs

doi: 10.1016/j.apsb.2020.05.001

Figure Lengend Snippet: Docking modes of CDK6 (PDB code 4AUA ) with 25 and CDK6 (PDB code 4TTH ) with 29 were generated using the Libdock protocol in Discovery Studio 2019 from Biovia® (formerly Accelrys®) Software Inc. The hydrogen bonds are shown as red dashed lines, and the number is the distance (Å). Figures were prepared using PyMOL.

Article Snippet: Figure 10 Docking modes of CDK6 (PDB code 4AUA ) with 25 and CDK6 (PDB code 4TTH ) with 29 were generated using the Libdock protocol in Discovery Studio 2019 from Biovia® (formerly Accelrys®) Software Inc.

Techniques: Generated, Software

Journal: Acta Pharmaceutica Sinica. B

Article Title: Selective inhibition of CDK4/6: A safe and effective strategy for developing anticancer drugs

doi: 10.1016/j.apsb.2020.05.001

Figure Lengend Snippet: Docking modes of CDK6 (PDB code 4TTH ) with 30 and CDK6 (PDB code 4AUA ) with 34 were generated using the Libdock protocol in Discovery Studio 2019 from Biovia® (formerly Accelrys®) Software Inc. The hydrogen bonds are shown as red dashed lines, and the number is the distance (Å). Figures were prepared using PyMOL.

Article Snippet: Figure 10 Docking modes of CDK6 (PDB code 4AUA ) with 25 and CDK6 (PDB code 4TTH ) with 29 were generated using the Libdock protocol in Discovery Studio 2019 from Biovia® (formerly Accelrys®) Software Inc.

Techniques: Generated, Software

Journal: Molecules

Article Title: Improvement of Transmembrane Transport Mechanism Study of Imperatorin on P-Glycoprotein-Mediated Drug Transport

doi: 10.3390/molecules21121606

Figure Lengend Snippet: Detailed binding modes of ligands with P-gp and the LibDock Score.

Article Snippet: Libdock (Discovery Studio version 4.0, Accelrys, Scottsdale, AZ, USA) is commercial software that can assess the docking of ligands into the active sites of proteins.

Techniques: Binding Assay