Carpachromene Antimicrobial Activity Data from Integrated In-Silico and In-Vitro Study

Supplementary file 1 contains data from a study investigating the antimicrobial activity of carpachromene, a phytochemical from Verbascum thapsus L. The 1.9 MB DOCX file, authored by Aarif Nazir and last updated in April 2026, includes results from molecular docking, dynamics simulations, and in-vitro testing against bacterial and fungal pathogens.

Use Cases

• Validate molecular docking binding affinities based on reported scores ranging from -9.3 to -10.5 kcal/mol.
• Analyze molecular dynamics simulation stability metrics based on RMSD (1.2–1.5 Å) and RMSF (0.69–1.07 Å) values.
• Correlate in-silico predictions with in-vitro antimicrobial efficacy based on reported inhibition zones (e.g., 21 mm against S. enterica).
• Study supradecoration strategies for phytochemical optimization based on the mechanistic insights described.

Strengths

• Includes specific quantitative results from docking studies, with binding affinities reported for four key protein targets.
• Correlates computational findings with in-vitro experimental data against six bacterial and three fungal clinical isolates.
• Documentation details the isolation and spectroscopic confirmation (XRD, FTIR, NMR) of the studied compound.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The data is contained within a DOCX file, which may require parsing to extract structured information.

Provenance

Source

Aarif Nazir via figshare.

Collection Method

Data generated from an integrated study involving cold extraction, chromatography, spectroscopic analysis, molecular docking, dynamics simulations, and agar well-diffusion assays.

Time Range

Study period not specified.

Freshness

Last updated 2026-04-17 07:19:24; freshness should be verified.

Geography

Plant source is the Kashmir Himalaya; pathogens include clinical isolates and MTCC strains.