Publications by authors named "Helio F Santos"

Wild animals and domestic dogs living in human dwellings near forested areas can share ectoparasites, including ticks. In this study, we surveyed ticks associated with dogs which tutors living in the Palmares Environmental Protection Area (EPA Palmares). Dogs were classified into three categories, domiciled, semi-domiciled and wandering dogs according to dog care/ type of dwelling.

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Oxidative addition of the S-Se bond to Au(I) complexes is discussed for a series of 26 auranofin (AF) derivatives. AF and its analogues are Au(I) complexes with recognized anticancer activity that act by binding and inhibiting the thioredoxin reductase (TrxR) enzyme. Generally, the oxidative addition to Au(I) is a sluggish reaction under mild conditions (, a high activation barrier - Δ), which is also verified here for AF, Δ = 33.

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Azithromycin (AZM) is a macrolide-type antibiotic used to prevent and treat serious infections (mycobacteria or MAC) that significantly inhibit bacterial growth. Knowledge of the predominant conformation in solution is of fundamental importance for advancing our understanding of the intermolecular interactions of AZM with biological targets. We report an extensive density functional theory (DFT) study of plausible AZM structures in solution considering implicit and explicit solvent effects.

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Breast cancer is one of the most frequent modalities of cancer worldwide, with notable mortality. The medication based on platinum drugs (cisplatin (cddp), carboplatin (cpx), and oxaliplatin (oxa)) is a conventional chemotherapy despite severe side effects and the development of drug resistance. In order to provide a deeper molecular description of the influx and efflux processes of platinum drugs through breast cancer tissues, this study focuses on molecular dynamics (MD) simulations of the passive translocation process through a realistic plasma membrane prototype of human breast cancer cell (c_memb).

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The cisplatin encapsulation into carbon nanohorns (CNH) is a promising nanoformulation to circumvent the drug dissipation and to specifically accumulate it in tumor sites. Herein, biased molecular dynamics simulations were used to analyze the transmembrane transport of the CNH loaded with cisplatin through a breast cancer cell membrane prototype. The simulations revealed a four-stage mechanism: approach, insertion, permeation, and internalization.

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Azithromycin (AZM) is a well-known macrolide-type antibiotic that has been used in the treatment of infections and inflammations. Knowledge of the predominant molecular structure in solution is a prerequisite for an understanding of the interactions of the drug in biological media. Experimental structural determination can be carried out for samples in solid-state (X-ray diffraction technique) and gas phase (electron diffraction experiment).

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Gold(III) complexes are promising compounds for cancer chemotherapy, whose action depends on their redox stability. In this context, the choice of ligands is crucial to adjust their reactivity and biological response. The present study addressed the effect of the gold coordination sphere on the reduction potential (E) for ten gold(III) complexes containing five or six-membered rings tridentate ligands - [Au(trident)Cl] (trident = N^N^N, C^N^N, C^C^N, C^N^C, and N^C^N).

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The Tc-99m nucleus is the most used nuclide in radiopharmaceuticals designed for imaging diagnosis. The metal can exist in nine distinct oxidation states and forms distinct coordination complexes with a variety of chelating agents and geometries. These complexes are usually characterized through Tc-99 NMR that is very sensitive to the Tc coordination sphere.

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A synthetic protocol for the preparation of α-acyl aminocarboxamides and α-amino amidines is proposed. The selectivity toward each of these two possible products was tuned by simple modifications of the reaction conditions. A broad scope is presented, allowing access to the desired products in up to 87% (Ugi adduct) and 93% (α-amino amidine).

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About half of all cancer chemotherapies currently applied involve medication with the three worldwide approved Pt(II)-based drugs, cisplatin (cddp), carboplatin (cpx), and oxaliplatin (oxa), due to their notable antitumor activity for several cancers. However, this wide application is accompanied by severe side effects, such as nephrotoxicity, myelosuppression, and neurotoxicity, as a result of their low bioavailability and selectivity for cancer cells. To mitigate these drawbacks, the use of chemically functionalized carbon nanohorns (CNH) as nanocarriers represents a potential formulation since CNH has been noted for their biodegradability, biocompatibility, low toxicity, and cavities dimensionally compatible with small drugs.

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Information on the altitudinal distribution of the hard ticks Amblyomma aureolatum and Amblyomma ovale in Brazil is scarce and mainly limited to occasional records. In this study we report our evaluation of records on the altitudinal distribution of A. aureolatum and A.

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Article Synopsis
  • - The study presents a method for classifying 38 quinones and related compounds using vibrational Raman spectra, aiming to order and categorize these molecular systems relevant in pharmacology and medicine.
  • - It combines principal component analysis and K-means clustering techniques to analyze both theoretical simulations and experimental data, linking spectral characteristics to chemical structures.
  • - The proposed classification strategy is designed to be applicable to a wide range of other molecular and solid-state systems, expanding its usefulness in various scientific fields.
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The role of platinum basis set (PTBS) and relativistic effects for predicting the vibrational frequencies and intramolecular force constants for cisplatin are discussed. Nonrelativistic and relativistic computational protocols were built at B3LYP/PTBS/jorge-DZP/C-PCM and B3LYP-DKH2/PTBS/jorge-DZP-DKH/C-PCM levels, respectively, where 19 distinct PTBS were tested. As expected, the structural parameters were not very sensitive to the PTBS, however, the inclusion of relativistic effects improves the description of the cisplatin structure.

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Theoretical calculations, associated with control experiments, were carried out to gain insights into the mechanism and origin of enantioselectivity in the phosphoric-acid-catalyzed dynamic kinetic resolution of azlactones. The results revealed a Münchnone intermediate as the key species involved in the isomerization of azlactone rings. The developed model was successfully employed in the comprehension and prediction of enantioselectivity under diverse of reaction conditions, including alcoholysis and aminolysis protocols.

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Article Synopsis
  • Cisplatin (cddp) is an effective chemotherapy drug for breast cancer but has severe side effects due to its toxicity and low selectivity; researchers are exploring its delivery via oxidized carbon nanohorns (CNHox) to improve safety and effectiveness.
  • The study analyzes how the cddp@CNHox complex interacts with cancer cell membranes compared to normal cell membranes, revealing a multi-step process that stabilizes the drug within the CNHox structure.
  • Findings suggest that the cddp@CNHox complex interacts more favorably with cancer cell membranes, which may lead to the development of less harmful breast cancer treatments using this nanomaterial.
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The XeF molecule exists as a monomer in the gas phase and as the (XeF) tetramer in solution. Herein we used distinct quantum mechanics methods to study the conformational equilibrium for the XeF monomer, which is represented mainly by O and C symmetric geometries, and for the (XeF) structure found in condensate phases. The NMR J(Xe-F) coupling constant is predicted using our own NMR-DKH basis set, designed for NMR properties.

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Chloroquine (CQ) and hydroxychloroquine (HCQ) have been standard antimalarial drugs since the early 1950s, and very recently, the possibility of their use for the treatment of COVID-19 patients has been considered. To understand the drug mode of action at the submicroscopic level (atoms and molecules), molecular modeling studies with the aid of computational chemistry methods have been of great help. A fundamental step in such theoretical investigations is the knowledge of the predominant drug molecular structure in solution, which is the real environment for the interaction with biological targets.

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The action mechanism of anticancer gold(III) complexes is a multi-step process and depends on their redox stability. First, the gold(III) complex undergoes a ligand exchange reaction in the presence of cellular thiols, such as those available in the active site of the enzyme TrxR, and then, the Au → Au reduction occurs. Most experimental and theoretical studies describe these processes under chemical conditions without considering the enzyme structure effect.

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Prediction of NMR chemical shifts can assist experimentalists in the characterization of drug delivery systems based on carbon nanocomposites. Chemical shifts are strongly correlated to the nucleus position and its chemical neighborhood. Therefore, to predict structures and NMR properties of complex chemical models, choosing a more consistent theoretical level capable of providing more realistic results and moderate computational demand is a major challenge.

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Plasmodium parasites kill 435 000 people around the world every year due to unavailable vaccines, a limited arsenal of antimalarial drugs, delayed treatment, and the reduced clinical effectiveness of current practices caused by drug resistance. Therefore, there is an urgent need to discover and develop new antiplasmodial candidates. In this work, we present a novel strategy to develop a multitarget metallic hybrid antimalarial agent with possible dual efficacy in both sexual and asexual erythrocytic stages.

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A novel electron-donor-acceptor (EDA) complex-enabled flow photochemical hydrotrifluoromethylation of unsaturated β-keto esters is described. The developed protocol has an easy experimental procedure and does not require the use of transition-metal-based photocatalysts, allowing the isolation of 14 new compounds in up to 86% yield. Control experiments and computational studies revealed that the reaction proceeds through a Michael-type 1,4-addition of a trifluoromethyl radical, followed by a proton transfer step.

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Birds are recognized hosts of ticks, especially for the immature stages which may harbor various species and strains of Rickettsia. To explore landscapes inhabited by birds and their ticks would expand the knowledge on host-parasite relationships and the rickettsiae. The aim of this paper was to record the diversity of ticks collected on wild birds and assess the phylogenetic position of a novel Rickettsia strain detected in immature ticks.

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Among 20 compounds isolated from the extracts of the 5,4'-dihydroxy-7,5',3'-trimethoxyisoflavone () showed the best inhibitory effect on glutathione -transferase (GST) and so deserves our attention. In this work we investigated the preferred molecular structure of in chloroform solution using the density functional theory (DFT) and molecular dynamics simulation. Comparison between experimental H NMR data in CDCl solution and calculated chemical shifts enabled us to precisely determine the conformation adopted by in solution, which can be used in further theoretical studies involving interaction with biological targets.

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The drugs currently used to treat leishmaniases have limitations concerning cost, efficacy, and safety, making the search for new therapeutic approaches urgent. We found that the gold(I)-derived complexes were active against and intracellular amastigotes with IC values ranging from 0.5 to 5.

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Coordination compounds formed by flavonoid ligands are recognized as promising candidates as novel drugs with enhanced antioxidant and anticancer activity. Zn(II)-Rutin complexes have been described in the literature and distinct coordination modes proposed based on H NMR/MS and IR/UV-VIS experimental spectroscopic data: 1:1/1:2 (Zn(II) binding to A-C rings) and 2:1 (Zn(II) binding to A-C-B rings) stoichiometry. Aiming to clarify these experimental findings and provide some physical insights into the process of complex formation in solution, we carried out density functional theory calculations of NMR and UV-VIS spectra for 25 plausible Zn(II)-Rutin molecular structures including solvent effect using the polarizable continuum model approach.

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