MM-PBSA Binding Free Energy Analysis for Natural Product PD-1 Inhibitors

A computational study by Neha Sharma, last updated in April 2026, presents binding free energy analysis for potential PD-1 inhibitors. The dataset results from integrated screening of 17,967 phytochemicals using consensus molecular docking, 300-ns molecular dynamics simulations, and ADME profiling. It identifies the lead compound Mahuannin D from Ephedra sinica as a direct PD-1 inhibitor with exceptional binding energy and drug-like properties.

Use Cases

• Benchmarking molecular docking and dynamics workflows based on the described consensus screening of 17,967 compounds.
• Training or validating machine learning models for binding affinity prediction based on MM-PBSA free energy calculations.
• Analyzing structure-activity relationships for PD-1 inhibitors based on the identified lead compound Mahuannin D.
• Profiling ADME properties for drug candidate prioritization based on the described absorption, distribution, metabolism, and excretion data.

Strengths

• Dataset is derived from a systematic computational screening of 17,967 phytochemicals from the IMPPAT database.
• Analysis includes 300-ns molecular dynamics simulations and density functional theory calculations, suggesting detailed physicochemical data.
• Results are validated through a multi-method framework including seven docking algorithms and comprehensive ADME profiling.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small at 5.5 KB, indicating limited scope, likely containing summary results rather than raw simulation data.

Provenance

Source

Neha Sharma via figshare

Collection Method

Integrated computational screening, consensus molecular docking, molecular dynamics simulations, and ADME profiling.

Time Range

Study published in April 2026.

Freshness

Last updated 2026-04-22 17:30:16; freshness should be verified.

Geography

Geographic scope is not specified in the description.