Antimicrobial Activity, In Silico Analysis, and Molecular Docking Studies of An Iodide-Bridged Dimeric Palladium Complex: A Comprehensive Insight

• Published in: Malaysian Applied Biology
• Main Author: Mohd Fuzi N.A.N.; Jantan K.A.; Abu Bakar A.R.; Nik Daud N.M.A.; Jalil M.N.; Mohd Zaki H.; Mohamed Sapari J.; Gulam Ali S.B.
• Format: Article
• Language: English
• Published: Malaysian Society of Applied Biology 2024
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85213987443&doi=10.55230%2fmabjournal.v53i6.1&partnerID=40&md5=f2bf5ec11813af03b7270d3b48cd667a

The iodide-bridged dimeric palladium complex [NnBu4 ]2 [Pd2 I6 ] was synthesized and characterized using various physiochemical analyses, including elemental and thermal analysis, UV-Vis, FTIR, and NMR spectroscopy. The antibacterial activity of the compound was evaluated using the disk diffusion method against a panel of bacteria, demonstrating broad-spectrum effectiveness against two Gram-positive bacteria (Bacillus cereus & Bacillus subtilis) and four Gram-negative bacteria (Salmonella typhimurium, Escherichia coli, Klebsiella aerogenes & Klebsiella pneumoniae). Molecular docking studies revealed a calculated binding energy score of-9.90 kcal/ mol against the Thymidylate Kinase (TMK) protein, suggesting potential interaction and affinity. Physicochemical parameters, as the Swiss ADME web server predicted, indicated limited permeability across the blood-brain barrier and no gastrointestinal absorption. The Lipinski and Egan models predicted favorable drug-like characteristics for [NnBu4 ]2 [Pd2 I6 ]. [NnBu4 ]2 [Pd2 I6 ] was classified as Toxicity Class 3 for acute oral toxicity, with an LD50 value of 189 mg/kg. Predictive modeling using the ProTox-III web server yielded an average similarity of 88% and prediction accuracy of 71%. In conclusion, the obtained biological data suggest that [NnBu4 ]2 [Pd2 I6 ] could be a promising candidate for future development as an antibacterial agent. © 2024 Malaysian Society of Applied Biology.