Browsing by Author "Morales Morales, David"
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Item Antibacterial activity and molecular studies of non-symmetric POCOP-Pd(II) pincer complexes derived from 2,4-dihydroxybenzaldehyde (2,4-DHBA)(2022-11-15) Aragón Muriel, Alberto; Aguilar Castillo, Bethsy A.; Rufino Felipe, Ernesto; Valdés, Hugo; González Sebastián, Lucero; Osorio Yáñez, Rebeca Nayely; Liscano, Yamil; Gómez Benítez, Valente; Polo Cerón, Dorian; Morales Morales, DavidA series of non-symmetric POCOP-Pd(II) pincer complexes including an aldehyde group in the meta-position of the aromatic pincer-backbone were prepared and characterized. The molecular structure of complex 1-Pd was unambiguously determined by single crystal X-ray diffraction analysis, showing a square-planar geometry around the metal fragment and the presence of the aldehyde functionality at the pincer ligand backbone. The evaluation of the antibacterial activities of complexes 2-Pd and 3-Pd against gram-positive and gram-negative strains was performed. Complex 3-Pd was the most active against S. aureus ATCC 25923 strain with a MIC value of 8 µg∙mL−1. We also determined by molecular docking studies, that pincer complexes 2-Pd and 3-Pd may interact with some key bacterial enzymes such as KPC-2 and PBP2A.Item In vitro evaluation of the potential pharmacological activity and molecular targets of new benzimidazole-based schiff base metal complexes(2021) Aragón Muriel, Alberto; Liscano, Yamil; Upegui, Yulieth; Robledo, Sara M.; Ramírez-Apan, María Teresa; Morales Morales, David; Oñate Garzón, Jose; Polo Cerón, DorianMetal-based drugs, including lanthanide complexes, have been extremely effective in clinical treatments against various diseases and have raised major interest in recent decades. Hence, in this work, a series of lanthanum (III) and cerium (III) complexes, including Schiff base ligands derived from (1H-benzimidazol-2-yl)aniline, salicylaldehyde, and 2,4-dihydroxybenzaldehyde were synthesized and characterized using different spectroscopic methods. Besides their cytotoxic activities, they were examined in human U-937 cells, primate kidney non-cancerous COS-7, and six other, different human tumor cell lines: U251, PC-3, K562, HCT-15, MCF-7, and SK-LU-1. In addition, the synthesized compounds were screened for in vitro antiparasitic activity against Leishmania braziliensis, Plasmodium falciparum, and Trypanosoma cruzi. Additionally, antibacterial activities were examined against two Gram-positive strains (S. aureus ATCC® 25923, L. monocytogenes ATCC® 19115) and two Gram-negative strains (E. coli ATCC® 25922, P. aeruginosa ATCC® 27583) using the microdilution method. The lanthanide complexes generally exhibited increased biological activity compared with the free Schiff base ligands. Interactions between the tested compounds and model membranes were examined using differential scanning calorimetry (DSC), and interactions with calf thymus DNA (CT-DNA) were investigated by ultraviolet (UV) absorption. Molecular docking studies were performed using leishmanin (1LML), cruzain (4PI3), P. falciparum alpha-tubulin (GenBank sequence CAA34101 [453 aa]), and S. aureus penicillin-binding protein 2a (PBP2A; 5M18) as the protein receptors. The results lead to the conclusion that the synthesized compounds exhibited a notable effect on model membranes imitating mammalian and bacterial membranes and rolled along DNA strands through groove interactions. Interactions between the compounds and studied receptors depended primarily on ligand structures in the molecular docking study.