{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T02:23:58Z","timestamp":1773887038751,"version":"3.50.1"},"reference-count":51,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2023,5,29]],"date-time":"2023-05-29T00:00:00Z","timestamp":1685318400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002383","name":"King Saud University","doi-asserted-by":"publisher","award":["RSP2023R357"],"award-info":[{"award-number":["RSP2023R357"]}],"id":[{"id":"10.13039\/501100002383","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>One homoleptic (1) and three heteroleptic (2\u20134) palladium(II) complexes were synthesized and characterized by various physicochemical techniques, i.e., elemental analysis, FTIR, Raman spectroscopy, 1H, 13C, and 31P NMR. Compound 1 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 1 were maximum among the screen compounds. All the compounds have shown good to significant antibacterial results against the tested bacterial strains, Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus, except 2 against Klebsiella pneumonia. Similarly, the molecular docking study of compound 3 has shown the best affinity with binding energy scores of \u22128.6569, \u22126.5716, and \u22127.6966 kcal\/mol against Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus, respectively. Compound 2 has exhibited the highest activity (3.67 \u00b5M), followed by compound 3 (4.57 \u00b5M), 1 (6.94 \u00b5M), and 4 (21.7 \u00b5M) against the DU145 human prostate cancer cell line using the sulforhodamine B (SRB) method as compared to cisplatin (&gt;200 \u00b5M). The highest docking score was obtained for compounds 2 (\u22127.5148 kcal\/mol) and 3 (\u22127.0343 kcal\/mol). Compound 2 shows that the Cl atom of the compound acts as a chain side acceptor for the DR5 receptor residue Asp B218 and the pyridine ring is involved in interaction with the Tyr A50 residue via arene-H, while Compound 3 interacts with the Asp B218 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 1 and high for the rest of the compounds (2\u20134). 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.<\/jats:p>","DOI":"10.3390\/ph16060806","type":"journal-article","created":{"date-parts":[[2023,5,30]],"date-time":"2023-05-30T02:33:27Z","timestamp":1685414007000},"page":"806","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands"],"prefix":"10.3390","volume":"16","author":[{"given":"Hizbullah","family":"Khan","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Science and Technology, Bannu 28100, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad","family":"Sirajuddin","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Science and Technology, Bannu 28100, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Amin","family":"Badshah","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sajjad","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Department of Health and Biological Sciences, Abasyn University, Peshawar 25000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad","family":"Bilal","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Kohat University of Science and Technology, Kohat 26000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Syed Muhammad","family":"Salman","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Islamia College University, Peshawar 25120, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ian S.","family":"Butler","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of McGill, Montreal H3A 0B8, QC, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-3498-4112","authenticated-orcid":false,"given":"Tanveer A.","family":"Wani","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5622-0841","authenticated-orcid":false,"given":"Seema","family":"Zargar","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, College of Science, King Saud University, P.O. Box 22452, Riyadh 11451, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,5,29]]},"reference":[{"key":"ref_1","first-page":"738","article-title":"Cancer treatment: What\u2019s ahead?","volume":"15","author":"Parvez","year":"2005","journal-title":"J. Coll. Physicians Surg. Pak."},{"key":"ref_2","first-page":"461","article-title":"Molecular modelling analysis of the metabolism of benzene","volume":"1","author":"Huq","year":"2006","journal-title":"Int. J. Pure Appl. 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