Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Synthesis of M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Thermal Ellipsoid View of M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Crystal data and structure refinement for M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques: Transmission Assay

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Different Packing arrangement of M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: View of the three-dimensional Hirshfeld surface of M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: The full two-dimensional fingerprint plots for the compound M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Optimized Molecular structure of M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: The energy and related quantum chemical parameters values of M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Mulliken Charge analysis of M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Interaction of Spike receptor protein (2AJF) with M1BZP and Remdesivir.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Interaction of Papin-like protease (PL pro ) (4OVZ) with M1BZP and Remdesivir.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Interaction of Spike glycoprotein with ACE2 receptor (6ACD) with M1BZP and Remdesivir.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Interaction of Main protease (6LU7) with M1BZP and Remdesivir.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Interaction of RNA dependent RNA polymerase (6M71) with M1BZP and Remdesivir.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Interaction of spike binding domain with ACE2 receptor (6MOJ) with M1BZP and Remdesivir.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques: Binding Assay

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Interaction of Spike glycol protein (6VSB) with M1BZP and Remdesivir.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Interaction of SARS-CoV Main protease (6Y84) with M1BZP and Remdesivir.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: (a) The BOILED-Egg model and (b) Bioavailability radar of M1BZP.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Pharmacokinetics of M1BZP evaluated using SwissADME tool.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques:

Journal: Bioorganic Chemistry

Article Title: Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

doi: 10.1016/j.bioorg.2021.104967

Figure Lengend Snippet: Toxicology of M1BZP evaluated using SwissADME tool.

Article Snippet: The molecular docking analysis M1BZP and Remdesivir with SARS-CoV-2 spike glycol protein revealed − 3.9 and −3.6KJ/mol free energy respectively , suggesting a high affinity for the binding pocket.

Techniques: