Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands
One homoleptic (<b>1</b>) and three heteroleptic (<b>2</b>–<b>4</b>) palladium(II) complexes were synthesized and characterized by various physicochemical techniques, i.e., elemental analysis, FTIR, Raman spectroscopy, <sup>1</sup>H, <sup>13</...
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| Format: | Article |
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MDPI AG
2023-05-01
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| Series: | Pharmaceuticals |
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| Online Access: | https://www.mdpi.com/1424-8247/16/6/806 |
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| author | Hizbullah Khan Muhammad Sirajuddin Amin Badshah Sajjad Ahmad Muhammad Bilal Syed Muhammad Salman Ian S. Butler Tanveer A. Wani Seema Zargar |
| author_facet | Hizbullah Khan Muhammad Sirajuddin Amin Badshah Sajjad Ahmad Muhammad Bilal Syed Muhammad Salman Ian S. Butler Tanveer A. Wani Seema Zargar |
| author_sort | Hizbullah Khan |
| collection | DOAJ |
| description | One homoleptic (<b>1</b>) and three heteroleptic (<b>2</b>–<b>4</b>) palladium(II) complexes were synthesized and characterized by various physicochemical techniques, i.e., elemental analysis, FTIR, Raman spectroscopy, <sup>1</sup>H, <sup>13</sup>C, and <sup>31</sup>P NMR. Compound <b>1</b> was also confirmed by single crystal XRD, showing a slightly distorted square planar geometry. The antibacterial results obtained via the agar-well diffusion method for compound <b>1</b> were maximum among the screen compounds. All the compounds have shown good to significant antibacterial results against the tested bacterial strains, <i>Escherichia coli, Klebsiella pneumonia,</i> and <i>Staphylococcus aureus,</i> except <b>2</b> against <i>Klebsiella pneumonia</i>. Similarly, the molecular docking study of compound <b>3</b> has shown the best affinity with binding energy scores of −8.6569, −6.5716, and −7.6966 kcal/mol against <i>Escherichia coli, Klebsiella pneumonia,</i> and <i>Staphylococcus aureus</i>, respectively. Compound <b>2</b> has exhibited the highest activity (3.67 µM), followed by compound <b>3</b> (4.57 µM), <b>1</b> (6.94 µM), and <b>4</b> (21.7 µM) against the DU145 human prostate cancer cell line using the sulforhodamine B (SRB) method as compared to cisplatin (>200 µM). The highest docking score was obtained for compounds <b>2</b> (−7.5148 kcal/mol) and <b>3</b> (−7.0343 kcal/mol). Compound <b>2</b> shows that the Cl atom of the compound acts as a chain side acceptor for the DR5 receptor residue <i>Asp B218</i> and the pyridine ring is involved in interaction with the <i>Tyr A50</i> residue via arene-H, while Compound <b>3</b> interacts with the <i>Asp B218</i> residue via the Cl atom. The physicochemical parameters determined by the SwissADME webserver revealed that no blood-brain barrier (BBB) permeation is predicted for all four compounds, while gastrointestinal absorption is low for compound <b>1</b> and high for the rest of the compounds (<b>2</b>–<b>4</b>). As concluding remarks based on the obtained in vitro biological results, the evaluated compounds after in vivo studies might be a good choice for future antibiotics and anticancer agents. |
| first_indexed | 2024-03-11T02:03:30Z |
| format | Article |
| id | doaj.art-ac620973af8e48b4adafe04edf303f07 |
| institution | Directory Open Access Journal |
| issn | 1424-8247 |
| language | English |
| last_indexed | 2024-03-11T02:03:30Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
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| series | Pharmaceuticals |
| spelling | doaj.art-ac620973af8e48b4adafe04edf303f072023-11-18T12:01:46ZengMDPI AGPharmaceuticals1424-82472023-05-0116680610.3390/ph16060806Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor LigandsHizbullah Khan0Muhammad Sirajuddin1Amin Badshah2Sajjad Ahmad3Muhammad Bilal4Syed Muhammad Salman5Ian S. Butler6Tanveer A. Wani7Seema Zargar8Department of Chemistry, University of Science and Technology, Bannu 28100, PakistanDepartment of Chemistry, University of Science and Technology, Bannu 28100, PakistanDepartment of Chemistry, Quaid-i-Azam University, Islamabad 45320, PakistanDepartment of Health and Biological Sciences, Abasyn University, Peshawar 25000, PakistanDepartment of Chemistry, Kohat University of Science and Technology, Kohat 26000, PakistanDepartment of Chemistry, Islamia College University, Peshawar 25120, PakistanDepartment of Chemistry, University of McGill, Montreal, QC H3A 0B8, CanadaDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaDepartment of Biochemistry, College of Science, King Saud University, P.O. Box 22452, Riyadh 11451, Saudi ArabiaOne homoleptic (<b>1</b>) and three heteroleptic (<b>2</b>–<b>4</b>) palladium(II) complexes were synthesized and characterized by various physicochemical techniques, i.e., elemental analysis, FTIR, Raman spectroscopy, <sup>1</sup>H, <sup>13</sup>C, and <sup>31</sup>P NMR. Compound <b>1</b> was also confirmed by single crystal XRD, showing a slightly distorted square planar geometry. The antibacterial results obtained via the agar-well diffusion method for compound <b>1</b> were maximum among the screen compounds. All the compounds have shown good to significant antibacterial results against the tested bacterial strains, <i>Escherichia coli, Klebsiella pneumonia,</i> and <i>Staphylococcus aureus,</i> except <b>2</b> against <i>Klebsiella pneumonia</i>. Similarly, the molecular docking study of compound <b>3</b> has shown the best affinity with binding energy scores of −8.6569, −6.5716, and −7.6966 kcal/mol against <i>Escherichia coli, Klebsiella pneumonia,</i> and <i>Staphylococcus aureus</i>, respectively. Compound <b>2</b> has exhibited the highest activity (3.67 µM), followed by compound <b>3</b> (4.57 µM), <b>1</b> (6.94 µM), and <b>4</b> (21.7 µM) against the DU145 human prostate cancer cell line using the sulforhodamine B (SRB) method as compared to cisplatin (>200 µM). The highest docking score was obtained for compounds <b>2</b> (−7.5148 kcal/mol) and <b>3</b> (−7.0343 kcal/mol). Compound <b>2</b> shows that the Cl atom of the compound acts as a chain side acceptor for the DR5 receptor residue <i>Asp B218</i> and the pyridine ring is involved in interaction with the <i>Tyr A50</i> residue via arene-H, while Compound <b>3</b> interacts with the <i>Asp B218</i> residue via the Cl atom. The physicochemical parameters determined by the SwissADME webserver revealed that no blood-brain barrier (BBB) permeation is predicted for all four compounds, while gastrointestinal absorption is low for compound <b>1</b> and high for the rest of the compounds (<b>2</b>–<b>4</b>). As concluding remarks based on the obtained in vitro biological results, the evaluated compounds after in vivo studies might be a good choice for future antibiotics and anticancer agents.https://www.mdpi.com/1424-8247/16/6/806Pd(II) complexesX-ray structureantibacterial activityantitumor activityin silico studymolecular docking |
| spellingShingle | Hizbullah Khan Muhammad Sirajuddin Amin Badshah Sajjad Ahmad Muhammad Bilal Syed Muhammad Salman Ian S. Butler Tanveer A. Wani Seema Zargar Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands Pharmaceuticals Pd(II) complexes X-ray structure antibacterial activity antitumor activity in silico study molecular docking |
| title | Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands |
| title_full | Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands |
| title_fullStr | Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands |
| title_full_unstemmed | Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands |
| title_short | Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands |
| title_sort | synthesis physicochemical characterization biological evaluation in silico and molecular docking studies of pd ii complexes with p s donor ligands |
| topic | Pd(II) complexes X-ray structure antibacterial activity antitumor activity in silico study molecular docking |
| url | https://www.mdpi.com/1424-8247/16/6/806 |
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