Antimicrobial activity, In silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight
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...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Penerbit Universiti Kebangsaan Malaysia
2024
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| Online Access: | http://journalarticle.ukm.my/25000/ http://journalarticle.ukm.my/25000/1/MAE%2014.pdf |
| _version_ | 1848816241155768320 |
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| author | 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, |
| author_facet | 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, |
| author_sort | Nur Anis Nabilah Mohd Fuzi, |
| building | UKM Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T01:02:44Z |
| format | Article |
| id | oai:generic.eprints.org:25000 |
| institution | Universiti Kebangasaan Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T01:02:44Z |
| publishDate | 2024 |
| publisher | Penerbit Universiti Kebangsaan Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | oai:generic.eprints.org:250002025-03-28T00:42:55Z http://journalarticle.ukm.my/25000/ 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, 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. Penerbit Universiti Kebangsaan Malaysia 2024 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/25000/1/MAE%2014.pdf Nur Anis Nabilah Mohd Fuzi, and Khairil Anuar Jantan, and Amirul Ridzuan Abu Bakar, and Nik Muhammad Azhar Nik Daud, and Mohammad Noor Jalil, and Hamizah Mohd Zaki, and Jamil Mohamed Sapari, and Shamsul Bahrin Gulam Ali, (2024) Antimicrobial activity, In silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight. Malaysian Applied Biology, 53 (6). pp. 143-155. ISSN 0126-8643 https://jms.mabjournal.com/index.php/mab/issue/view/65 |
| spellingShingle | 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, Antimicrobial activity, In silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight |
| title | Antimicrobial activity, In silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight |
| title_full | Antimicrobial activity, In silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight |
| title_fullStr | Antimicrobial activity, In silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight |
| title_full_unstemmed | Antimicrobial activity, In silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight |
| title_short | Antimicrobial activity, In silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight |
| title_sort | antimicrobial activity, in silico analysis, and molecular docking studies of an iodide-bridged dimeric palladium complex: a comprehensive insight |
| url | http://journalarticle.ukm.my/25000/ http://journalarticle.ukm.my/25000/ http://journalarticle.ukm.my/25000/1/MAE%2014.pdf |