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

Nur Anis Nabilah Mohd Fuzi; Khairil Anuar Jantan; Amirul Ridzuan Abu Bakar; Nik Muhammad Azhar  Nik Daud; Mohammad Noor  Jalil; Hamizah  Mohd Zaki; Jamil  Mohamed Sapari; Shamsul Bahrin  Gulam Ali

doi:10.55230/mabjournal.v53i6.1

Authors

Nur Anis Nabilah Mohd Fuzi School of Chemistry and Environment, Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
Khairil Anuar Jantan
khairil0323@uitm.edu.my
School of Chemistry and Environment, Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia https://orcid.org/0000-0001-8649-2146
Amirul Ridzuan Abu Bakar Faculty of Chemical Engineering and Technology, Universiti Malaysia Perlis, Kompleks Pusat Pengajian, Jejawi 3, Arau, Perlis, Malaysia
Nik Muhammad Azhar Nik Daud Faculty of Chemical Engineering and Technology, Universiti Malaysia Perlis, Kompleks Pusat Pengajian, Jejawi 3, Arau, Perlis, Malaysia https://orcid.org/0000-0003-1969-6557
Mohammad Noor Jalil School of Chemistry and Environment, Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
Hamizah Mohd Zaki School of Chemistry and Environment, Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
Jamil Mohamed Sapari School of Chemistry and Environment, Faculty of Applied Sciences, Universiti Teknologi MARA, Negeri Sembilan Branch, Kuala Pilah Campus, 72000 Kuala Pilah, Negeri Sembilan, Malaysia
Shamsul Bahrin Gulam Ali Faculty of Health Sciences, Bertam Campus, Universiti Teknologi MARA, 13200 Kepala Batas, Penang Malaysia

Keywords:

Antibacterial activity, in silico study, molecular docking, palladium complex

Abstract

The iodide-bridged dimeric palladium complex [NⁿBu₄]₂[Pd₂I₆] 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[Pd₂I₆]. [NⁿBu₄]₂[Pd₂I₆] 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[Pd₂I₆] could be a promising candidate for future development as an antibacterial agent.

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