Mechanistic Insights into the Antibacterial Activity of Self-Assembled Nickel(II)–Triethan

Sunidhi published a dataset on figshare in May 2026 containing experimental and theoretical data for two new nickel(II) complexes. The data includes spectroscopic characterization, single-crystal X-ray diffraction results, Hirshfeld surface analysis, DFT calculations, and in vitro antibacterial assay results against Gram-negative strains. The dataset is stored in a 631.8 KB ZIP file.

Use Cases

• Training models to predict antibacterial activity based on spectroscopic and structural features described.
• Benchmarking molecular docking simulations against experimental results for Gram-negative bacteria.
• Correlating DFT-calculated electronic properties with observed redox-active antibacterial mechanisms.
• Analyzing crystal packing and hydrogen-bonding interactions from Hirshfeld surface analysis data.

Strengths

• Includes multi-modal characterization data: FT-IR, UV-vis, XPS, and single-crystal X-ray diffraction.
• Combines experimental results with theoretical DFT studies and in silico molecular docking.
• Provides specific antibacterial activity results against P. aeruginosa and K. pneumoniae.

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 small (631.8 KB), indicating a limited scope focused on two specific complexes.

Provenance

Source

figshare

Collection Method

Experimental synthesis and characterization combined with theoretical computational studies.

Time Range

Publication date is 2026-05-14.

Freshness

Last updated 2026-05-14 08:05:47; freshness should be verified

Geography

Geographic origin of the research is unknown.