Search

Background: Carotenoids, potent antioxidants in fruits and vegetables, have recently garnered attention for their potential therapeutic effects against neurodegenerative diseases. This study focuses on the interaction and anti-aggregation properties of conventional and unconventional carotenoids found in red mamey fruit, a nutraceutical fruit that is a rich source of these compounds., Objective: To assess computational the interaction between of amyloid-β (Aβ) peptide with a set of carotenoids and three carotenoids previously explored in experimental assays as well as to assess ADMET prediction of carotenoids selected by computational analysis results., Methods: We analyzed the interaction between these carotenoids and Aβ peptides using molecular docking, a key factor in Alzheimer's disease (AD) pathology. Selected carotenoids were compared with the reference compounds cryptocapsin ( 1 ), zeaxanthin ( 2 ), lutein ( 3 ), and cryptocapsin-5,6-epoxide ( 24 ), which previously demonstrated significant anti-aggregation activity against Aβ. Using SwissADME and ADMET Predictor ® software to determine the pharmaceutical analysis prediction., Results: Computational analysis identified (5R,8R)-sapotexanthin-5,8-epoxide ( 19 ) and (5S,8S)-cryptocapsin-5,8-epoxide ( 26 ) as the most promising candidates due to their strong binding affinity and potential anti-aggregation properties against Aβ. The pharmaceutical analysis identified compounds (5S,8S)-cryptocapsin-5,8-epoxide ( 26 ) and (5R,8R)-cryptocapsin-5,8-epoxide ( 28 ) as the most promising compounds. Our findings suggest that specific modifications in the carotenoid structure, particularly modifications in the type of epoxidation and stereochemistry, can significantly influence the biological activity of carotenoids and biopharmaceutical performance., Conclusions: These results provide valuable insights for future in vitro studies of most potential carotenoids (19 and 26) and the development of potential therapeutic agents for AD., Competing Interests: Declaration of conflicting interestsJorge Ali-Torres is an Editorial Board Member of this journal but was not involved in the peer-review process of this article nor had access to any information regarding its peer-review.The other authors declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

POCOP-Ni(II) pincer compounds have primarily been explored as catalysts, but their potential biological activity has been scarcely studied. To address this gap, we evaluated the anticancer and antioxidant potential of four POCOP-Ni(II) complexes derived from phloroglucinol. A comprehensive supramolecular analysis, based on single-crystal X-ray diffraction (DRX) structures, was conducted using Hirshfeld surfaces and non-covalent interaction analysis. The cytotoxicity of all complexes was systematically assessed against various cancerous cell lines, as well as a non-cancerous cell line (COS-7). The results revealed that complexes 1b and 1c exhibited remarkable antiproliferative activity, with IC 50 values ranging from 2.43 to 7.85 μM against cancerous cell lines U251, K562, HCT-15, MCF-7, and SK-LU-1. To further elucidate their mechanism of action, a competitive fluorescence displacement assay with ethidium bromide (EB) suggested that these complexes possess the ability to intercalate with DNA. This multifaceted investigation not only enhances our understanding of the biological potential of POCOP-Ni complexes but also provides valuable insights into their structural features and interactions, paving the way for future exploration in both catalytic and therapeutic domains., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. The author(s) declared that they were an editorial board member of Frontiers, at the time of submission. This had no impact on the peer review process and the final decision., (Copyright © 2024 Amaya-Flórez, Serrano-García, Ruiz-Galindo, Arenaza-Corona, Cruz-Navarro, Orjuela, Alí-Torres, Flores-Alamo, Cano-Sanchez, Reyes-Márquez and Morales-Morales.)

A series of new D-ring ethisterones substituted with 1,4-1,2,3-triazoles were obtained in a facile manner via click chemistry reactions. The new compounds were characterized by multinuclear NMR spectroscopy, mass spectrometry, IR and unequivocally by single crystal X-ray diffraction studies for compound 1. The cytotoxic activity of these derivatives was tested against a series of human cancer cell lines including human glioblastoma (U-251), human prostatic adenocarcinoma (PC-3), human colorectal adenocarcinoma (HCT-15), human mammary adenocarcinoma (MCF-7), human chronic myelogenous leukemia (K562), and human lung adenocarcinoma (SKLU-1). Derivatives (3, X=Cl) and (5, X=I) showed promising cytotoxicity activities for leukemia adenocarcinoma (K562) and lung adenocarcinoma (SKLU). CI 50% of K562: 11.72±0.9 μM (3) and 24.50±1.0 μM (5). CI 50% of SKLU: 14.9±0.8 μM (3) and 46.0±2.8 μM (5). In addition, DNA docking simulations showed that all compounds interact with DNA through crosslink instrastrand p-alkyl-like interactions., (© 2023 The Authors. ChemMedChem published by Wiley-VCH GmbH.)

Iron complexes play a key role in several biological processes, and they are also related to the development of neurological disorders, such as Alzheimer's and Parkinson's diseases. One of the main properties involved in these processes is the standard reduction potential (SRP) of iron complexes. However, the calculation of this property is challenging, mainly due to problems in the electronic structure description, solvent effects and the thermodynamic cycles used for its calculation. In this work, we proposed a computational protocol for the calculation of SRPs of iron complexes by evaluating a wide range of density functionals for the electronic structure description, two implicit solvent models with varying radii and two thermodynamic cycles. Results show that the M06L density functional in combination with the SMD solvation model and the isodesmic method provides good results compared with SRP experimental values for a set of iron complexes. Finally, this protocol was applied to three Fe 2+/3+ -Aβ model systems involved in the development of Alzheimer's disease and the obtained SRP values are in good agreement with those reported previously by means of MP2 calculations., Competing Interests: There are no conflicts of interest to declare., (This journal is © The Royal Society of Chemistry.)

Background: Conventional periodontal therapy relies on bone regeneration strategies utilizing scaffolds made of diverse materials, among which collagen, to promote cell adhesion and growth. Objective: To evaluate periodontal ligament fibroblast (HPdLF) cell adhesion and viability for periodontal regeneration purposes on hydroxyapatite scaffolds containing collagen (HAp-egg shell) combined with polylactic acid−polyglycolic acid copolymer (PLGA) and Platelet-Rich Fibrin (PRF). Methods: Four variations of the HAp-egg shell were used to seed HPdLF for 24 h and evaluate cell viability through a live/dead assay: (1) (HAp-egg shell/PLGA), (2) (HAp-egg shell/PLGA + collagen), (3) (HAp-egg shell/PLGA + PRF) and (4) (HAp-egg shell/PLGA + PRF + collagen). Cell adhesion and viability were determined using confocal microscopy and quantified using central tendency and dispersion measurements; significant differences were determined using ANOVA (p < 0.05). Results: Group 1 presented low cell viability and adhesion (3.70−10.17%); groups 2 and 3 presented high cell viability and low cell adhesion (group 2, 59.2−11.1%, group 3, 58−4.6%); group 4 presented the highest cell viability (82.8%) and moderate cell adhesion (45%) (p = 0.474). Conclusions: The effect of collagen on the HAp-egg shell/PLGA scaffold combined with PRF favored HPdLF cell adhesion and viability and could clinically have a positive effect on bone defect resolution and the regeneration of periodontal ligament tissue.

A series of benzo [ d ] [1,3] azoles 2-substituted with benzyl- and allyl-sulfanyl groups were synthesized, and their cytotoxic activities were in vitro evaluated against a panel of six human cancer cell lines. The results showed that compounds BTA-1 and BMZ-2 have the best inhibitory effects, compound BMZ-2 being comparable in some cases with the reference drug tamoxifen and exhibiting a low cytotoxic effect against healthy cells. In silico molecular coupling studies at the tamoxifen binding site of ERα and GPER receptors revealed affinity and the possible mode of interaction of both compounds BTA-1 and BMZ-2.

A series of Pt(II) complexes of the type [Pt(1,10-phenanthroline)(SArF n ) 2 ] (SArF n  = SC 6 H 3 -3,4-F 2 (1); SC 6 F 4 -4-H (2); SC 6 F 5 (3)) were synthesized from [Pt(1,10-phenanthroline)(Cl) 2 ] and [Pb(SArF n ) 2 ] via metathesis reactions. The complexes were fully characterized including the unambiguous determination of their molecular structures by single-crystal X-ray diffraction techniques, showing the metal centers to be into a slightly distorted square-planar environments. The in vitro cytotoxic activity of the complexes was evaluated on six cancerous cell lines, i.e: glial cells of nervous central system (U-251), prostate (PC-3), leukemia (K-562), colon (HCT-15), breast (MCF-7) and lung (SKLU-1); we also included a healthy cell line of COS-7 (African green monkey kidney) for comparative purposes. We found that complex 2 was selective for PC-3. In addition, the IC 50 values for the series of complexes were determined using the U-251, HCT-15 and SKLU-1 cancerous cell lines, as well as in the healthy cell line (COS-7), where complex 1 exhibited the best activity, with IC 50 values going from 4.56 to 4.78 μM. These studies where further complemented with DNA docking theoretical calculations and DNA affinity experiments., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier Inc. All rights reserved.)