Tinospora cordifolia (Giloy) may curb COVID-19 contagion: Tinocordiside disrupts the elect

Molecular docking and dynamics simulation data screening phytocompounds from Tinospora cordifolia for their ability to interrupt SARS-CoV-2 spike protein binding. The research, conducted by Acharya Balkrishna of the Patanjali Research Foundation, identified Tinocordiside as a compound that significantly decreased the electrostatic binding energy of the ACE2-RBD complex. The dataset likely contains results from molecular docking and molecular dynamics simulations.

Use Cases

• Identifying potential COVID-19 therapeutic candidates based on molecular docking scores.
• Analyzing the effect of phytocompounds on protein-protein interaction energies.
• Validating molecular dynamics simulation stability for docked ligands.
• Comparing binding free energy calculations for different phytochemicals.

Strengths

• The description provides specific quantitative results, such as a 23.5 kcal/mol binding energy change.
• The research methodology is clearly described, involving molecular docking and molecular dynamics simulation.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's scope is limited to a specific set of phytocompounds from one herb.

Provenance

Source

Patanjali Research Foundation

Collection Method

Computational screening via molecular docking and molecular dynamics simulation.