3clpro  (BPS Bioscience)

Journal: Frontiers in Pharmacology

Article Title: Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses

doi: 10.3389/fphar.2024.1494953

Figure Lengend Snippet: Structure-based virtual screening scheme of potent 3CLpro inhibitor.

Article Snippet: The screening kit for the SARS-CoV2 3CLpro inhibitor was acquired from the Beyotime Institute of Biotechnology, which was located in Shanghai, China.

Techniques:

Journal: Frontiers in Pharmacology

Article Title: Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses

doi: 10.3389/fphar.2024.1494953

Figure Lengend Snippet: (A) Structure and IC 50 value of compounds 1, 5, 10, 34, 36 and 43. (B) Concentration response curve of compounds 1, 5, 10, 34, 36, 43 and S-217622 against 3CLpro activity.

Article Snippet: The screening kit for the SARS-CoV2 3CLpro inhibitor was acquired from the Beyotime Institute of Biotechnology, which was located in Shanghai, China.

Techniques: Concentration Assay, Activity Assay

Journal: Frontiers in Pharmacology

Article Title: Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses

doi: 10.3389/fphar.2024.1494953

Figure Lengend Snippet: (A) RMSD for apo-3CLpro, compound 34 and 36 complexes over 200 ns along with their respective distributions. (B) SASA for apo-3CLpro, compound 34 and 36 complexes over 200 ns along with their respective distributions. (C) Rg for apo-3CLpro, compound 34 and 36 complexes over 200 ns along with their respective distributions. (D) RMSF for apo-3CLpro, compound 34 and 36 complexes over last 50 ns, along with their respective distributions.

Article Snippet: The screening kit for the SARS-CoV2 3CLpro inhibitor was acquired from the Beyotime Institute of Biotechnology, which was located in Shanghai, China.

Techniques:

Journal: Frontiers in Pharmacology

Article Title: Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses

doi: 10.3389/fphar.2024.1494953

Figure Lengend Snippet: (A) Dotted line plots representing the first 50 eigenvectors and corresponding eigenvalues of apo-3CLpro, compound 34 and 36 complexes. (B) Projection of the first principal component onto the protein structure to visualize the motion direction of each residue. (C) Representation of the 2D projections of apo-3CLpro, compound 34 and 36 complexes conformational changes during the simulation.

Article Snippet: The screening kit for the SARS-CoV2 3CLpro inhibitor was acquired from the Beyotime Institute of Biotechnology, which was located in Shanghai, China.

Techniques: Residue

Journal: Frontiers in Pharmacology

Article Title: Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses

doi: 10.3389/fphar.2024.1494953

Figure Lengend Snippet: (A) Free energy landscapes for apo-3CLpro, compound 34 and 36 systems. (B) Dynamic cross-correlation map of the Cα atoms of apo-3CLpro, compound 34 and 36 systems.

Article Snippet: The screening kit for the SARS-CoV2 3CLpro inhibitor was acquired from the Beyotime Institute of Biotechnology, which was located in Shanghai, China.

Techniques:

Journal: Frontiers in Pharmacology

Article Title: Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses

doi: 10.3389/fphar.2024.1494953

Figure Lengend Snippet: (A) Percentage of the top 10 conformational clusters to the total conformational clusters. (B) Protein-ligand interactions of compound 34 and 36 with 3CLpro (3D). (C) Protein-ligand interactions of compound 34 and 36 with 3CLpro (2D).

Article Snippet: The screening kit for the SARS-CoV2 3CLpro inhibitor was acquired from the Beyotime Institute of Biotechnology, which was located in Shanghai, China.

Techniques: