Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

Search Results (26)

Search Parameters:
Keywords = triclosan derivatives

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
28 pages, 18922 KB  
Article
Modified Activated Carbons Derived from Chestnut Shell Waste Biomass for the Removal of Triclosan from Aqueous Solution
by Konstantina-Sevasti Komnou and Athanasia K. Tolkou
Appl. Sci. 2026, 16(16), 7972; https://doi.org/10.3390/app16167972 - 10 Aug 2026
Viewed by 433
Abstract
Triclosan (TCS) is an antimicrobial agent belonging to the bisphenol class, and is widely used in healthcare applications and in personal care products (PCPs). As an emerging pollutant frequently detected in aquatic environments, its toxicity to aquatic organisms and the male reproductive system [...] Read more.
Triclosan (TCS) is an antimicrobial agent belonging to the bisphenol class, and is widely used in healthcare applications and in personal care products (PCPs). As an emerging pollutant frequently detected in aquatic environments, its toxicity to aquatic organisms and the male reproductive system highlights the need for effective removal methods such as adsorption. In this study, bio-based activated carbon was prepared from chestnut shell as waste biomass (CnSAC), modified by polyethylenimine (PEI) (CnSAC/PEI), manganese oxide MnO2 (CnSAC/Mn) or a combination of these (CnSAC/Mn-PEI). The prepared adsorbents were evaluated for their efficiency in TCS removal. The composite material CnSAC500PEI exhibited improved adsorption efficiency for TCS (99.5%) at pH 3, whereas MnO2 modification alone did not provide a significant improvement over the pristine activated carbon. The pHpzc analysis determined the surface charge of the adsorbent, while SEM, FTIR, EDS, and XRD characterization confirmed that the modification formed a thin, homogeneous PEI layer. This layer introduced N–H and C–N functional groups without affecting the porous structure of the activated carbon. The adsorption kinetics showed excellent agreement between both the PSO and PFO models, a combination of physical adsorption mechanisms and surface interactions. Isotherm analysis revealed a Freundlich behavior, indicating adsorption on a heterogeneous surface and a maximum capacity of 250.33 mg/g at 303 K for the CnSAC500PEI material. Full article
(This article belongs to the Special Issue Advanced Research in Activated Carbon Adsorption—2nd Edition)
Show Figures

Figure 1

27 pages, 941 KB  
Systematic Review
The Impact of Endocrine Disruptors in Cosmetic Products: A Systematic Review
by Florina Popa, Cristina Stanescu, Ana Maria Zavtoni and Mariana Zavtoni
Cosmetics 2026, 13(3), 141; https://doi.org/10.3390/cosmetics13030141 - 2 Jun 2026
Viewed by 2278
Abstract
Nowadays, technology is developing so rapidly that it implicitly drives economic growth by increasing the productivity of artificial products. Endocrine disruptors (EDs) are increasingly recognized as emerging contaminants in cosmetic formulations, raising concerns about their ability to alter hormonal homeostasis through long-term, low-dose [...] Read more.
Nowadays, technology is developing so rapidly that it implicitly drives economic growth by increasing the productivity of artificial products. Endocrine disruptors (EDs) are increasingly recognized as emerging contaminants in cosmetic formulations, raising concerns about their ability to alter hormonal homeostasis through long-term, low-dose exposure. The objective of this systematic review is to synthesize current evidence on the presence, mechanisms of action, and health effects of endocrine-disrupting chemicals commonly found in cosmetic formulations, as well as existing regulatory frameworks and gaps in consumer protection. A systematic search across major scientific databases for studies published between 2000 and March 2026 was conducted in accordance with PRISMA guidelines, yielding 102 eligible studies. The most commonly identified endocrine disruptors were parabens, phthalates, benzophenones, and triclosan. Evidence shows that these compounds can mimic or block endogenous hormones, disrupt estrogenic, androgenic, and thyroid pathways, and contribute to reproductive, metabolic, and developmental disturbances. Several studies reported bioaccumulation in human tissues and measurable internal exposure with higher vulnerability in pregnant women and adolescents. Current evidence supports a biologically plausible and clinically relevant association between exposure to cosmetic-derived endocrine disruptors and adverse health outcomes. Despite regulatory progress, major gaps persist in long-term exposure assessment, mixture toxicity, and cumulative real-world risk. Strengthening surveillance, harmonizing international regulations, and encouraging safer cosmetic formulations remain essential to reducing population exposure. Although regulatory measures have been introduced, comprehensive protocols for the use of endocrine disruptors in cosmetics are still under development; additional targeted research is required to refine health risk assessments and strengthen regulatory frameworks. Full article
(This article belongs to the Section Cosmetic Dermatology)
Show Figures

Figure 1

8 pages, 640 KB  
Proceeding Paper
Physicochemical Characterization of Emerging Contaminants: A Conductance-Based Determination of Diffusion Coefficients for Butylparaben and Triclosan in Aqueous Solution
by Jesse Louise Javier, Karl Steven Narte, Mohammad Naif Sali, Rolex Villaflor, Janine Renz Villegas, Rugi Vicente Rubi, Allan Soriano and Rich Jhon Paul Latiza
Eng. Proc. 2026, 124(1), 84; https://doi.org/10.3390/engproc2026124084 - 19 Mar 2026
Viewed by 421
Abstract
The escalating accumulation of pharmaceutical micropollutants in global water systems represents a significant challenge to current circular economy frameworks, highlighting a critical gap in the management of environmental persistence. Although advanced remediation technologies are often proposed to mitigate this crisis, their engineering optimization [...] Read more.
The escalating accumulation of pharmaceutical micropollutants in global water systems represents a significant challenge to current circular economy frameworks, highlighting a critical gap in the management of environmental persistence. Although advanced remediation technologies are often proposed to mitigate this crisis, their engineering optimization is frequently compromised by a reliance on empirical approximations rather than precise physicochemical constants. Addressing this fundamental deficit, this study executes a rigorous determination of mass transfer properties for two ubiquitous contaminants: Butylparaben and Triclosan. Utilizing a high-precision electrolytic conductance method under infinite dilution, we investigated transport dynamics across varying temperature gradients (305.15–319.15 K). Experimental data were subjected to advanced mathematical modeling, where the Modified Robinson–Stokes (MRS) quadratic model significantly outperformed classical linear approaches (R2>0.98), accurately capturing non-ideal solute–solvent interactions. The derived limiting molar conductivities facilitated the calculation of infinite dilution diffusion coefficients via the Nernst–Haskell equation, yielding values of 0.99×108 m2/s for Butylparaben and 0.98×108 m2/s for Triclosan. Furthermore, Stokes–Einstein analysis quantified the hydrodynamic radii, elucidating the steric mechanisms governing the sluggish migration of bulky chlorinated ethers compared to single-ring esters. These precise transport parameters are not merely theoretical values; they are essential inputs for developing accurate computational fate models and designing regenerable separation processes, thereby providing the hard physics required to engineer solutions for the perpetual pollution era. Full article
(This article belongs to the Proceedings of The 6th International Electronic Conference on Applied Sciences)
Show Figures

Figure 1

14 pages, 254 KB  
Article
Detection of Agricultural Pesticides in Human Urine in Latvia: Links with Surrounding Land Use
by Lāsma Akūlova, Ieva Strēle, Juris Breidaks, Anna Raita, Monta Matisāne and Linda Matisāne
Toxics 2026, 14(1), 81; https://doi.org/10.3390/toxics14010081 - 15 Jan 2026
Viewed by 1305
Abstract
Environmental pesticide exposure has been linked to adverse health effects, and residential proximity to agricultural land is commonly used as a proxy for exposure; however, the contribution of non-agricultural biomes remains insufficiently explored. This study examined whether the proximity and area of different [...] Read more.
Environmental pesticide exposure has been linked to adverse health effects, and residential proximity to agricultural land is commonly used as a proxy for exposure; however, the contribution of non-agricultural biomes remains insufficiently explored. This study examined whether the proximity and area of different biomes are associated with the detection of selected pesticides in human urine in Latvia. Urine samples were collected from 202 participants (101 adults and 101 children) within the Human Biomonitoring for Europe (HBM4EU) study during the winter and summer seasons of 2020. A suspect screening approach using liquid chromatography–high-resolution mass spectrometry (LC-HRMS) was applied and 23 pesticides were detected (8 insecticides, 12 fungicides, 2 herbicides and triclosan, an antimicrobial ingredient used in cleaning agents). Geospatial data were analysed in Quantum Geographic Information System (QGIS) to derive biome proximity and area within a 1000 m residential buffer; associations were assessed using generalized linear mixed-effects models. Agricultural land was present within 1000 m of 93.1% of residences, yet neither its distance nor area was consistently associated with pesticide detection. Boscalid was detected in 18.4% of samples and was positively associated with wetland area across seasons (p < 0.001), while fludioxonil (14.7%) showed weak and heterogeneous spatial associations and pirimiphos-methyl (10.2%) showed no significant patterns. Overall, pesticide exposure was substance-specific and influenced by landscape characteristics beyond agricultural proximity, highlighting the need to integrate non-agricultural biomes into human biomonitoring in low-intensity pesticide-use settings. Full article
Show Figures

Graphical abstract

21 pages, 2443 KB  
Article
Quantification of Pharmaceuticals in Sludge Produced from Wastewater Treatment Plants in Jordan and Environmental Risk Assessment
by Othman Almashaqbeh, Christina Emmanouil and Layal Alsalhi
Toxics 2026, 14(1), 62; https://doi.org/10.3390/toxics14010062 - 8 Jan 2026
Cited by 5 | Viewed by 1869
Abstract
Sewage sludge is increasingly recognized as a major reservoir for pharmaceuticals and emerging contaminants that are only partially removed by conventional wastewater treatment. This study provides the first comprehensive assessment of these contaminants in biosolids generated from ten major wastewater treatment plants (WWTPs) [...] Read more.
Sewage sludge is increasingly recognized as a major reservoir for pharmaceuticals and emerging contaminants that are only partially removed by conventional wastewater treatment. This study provides the first comprehensive assessment of these contaminants in biosolids generated from ten major wastewater treatment plants (WWTPs) across Jordan. Different pharmaceuticals were quantified in the sludge samples generated. The results revealed concentrations ranging from 10 to over 2000 µg kg−1, with antibiotics typically showing the highest enrichment (e.g., ciprofloxacin up to 2165 µg kg−1, ofloxacin up to 303 µg kg−1). Anti-inflammatory compounds such as diclofenac reached 196 µg kg−1, while the antimicrobial triclosan exceeded 4700 µg kg−1 in some sludge samples. Carbamazepine, a recalcitrant antiepileptic drug, ranged between 50 and 223 µg kg−1, reflecting both widespread use and strong persistence. Elevated levels of quaternary ammonium compounds (QACs) were also detected. The highest levels were generally associated with large urban WWTPs and plants receiving industrial discharges. Environmental risk assessment (ERA) indicated that the risk for soil biota was acceptable for most cases for low application doses (5–10 t/ha) except for WWTP6-MD, WWTP8-S, and WWTP9-IC, where the risk was non-acceptable. Severe limitations in the risk assessment were noted: reliable toxicity endpoints in terrestrial soil organisms such as microbiota, collembola, and earthworms are few, while deriving endpoints via aquatic available data is not always reliable. Overall, the findings demonstrate that Jordanian sewage sludge contains environmentally relevant levels of pharmaceuticals and QACs and that risk assessment is, therefore, pertinent before any stabilization and realistic land application scenarios are chosen. Full article
(This article belongs to the Special Issue Antibiotics and Resistance Genes in Environment)
Show Figures

Figure 1

31 pages, 4098 KB  
Review
Prioritizing Pharmaceuticals for Environmental Monitoring in Greece: A Comprehensive Review of Consumption, Occurrence, and Ecological Risk
by Konstantina-Roxani Chatzipanagiotou, Adamantia Bon, Foteini Petrakli, George Antonaropoulos and Elias P. Koumoulos
Toxics 2026, 14(1), 45; https://doi.org/10.3390/toxics14010045 - 30 Dec 2025
Viewed by 1494
Abstract
Pharmaceuticals are increasingly recognized as contaminants of emerging concern, yet monitoring strategies often do not reflect actual consumption patterns or ecological risk. Greece presents a particularly relevant case due to high pharmaceutical use and fragmented monitoring data. In the present study, 359 pharmaceuticals, [...] Read more.
Pharmaceuticals are increasingly recognized as contaminants of emerging concern, yet monitoring strategies often do not reflect actual consumption patterns or ecological risk. Greece presents a particularly relevant case due to high pharmaceutical use and fragmented monitoring data. In the present study, 359 pharmaceuticals, metabolites, and transformation products were reviewed, as reported in monitoring studies in Greek wastewater, surface waters, and drinking water. Consumption data (from the Organization for Economic Co-operation and Development, OECD), environmental occurrence (from 55 studies), and ecotoxicity thresholds (i.e., from the NORMAN Database) were integrated to calculate risk quotients (RQs) and assess monitoring gaps. RQ values were derived for 241 compounds: 38 (16%) high-risk, 60 (25%) medium-risk, and 143 (59%) low-risk. High-risk substances included several NSAIDs, macrolide and fluoroquinolone antibiotics, synthetic hormones, contrast agents, and triclosan. Major under-monitoring was observed for widely consumed classes A and B, while antibiotics, NSAIDs, antidepressants, and analgesics were disproportionately targeted. Several metabolites showed higher RQs than their parent compounds but were rarely analyzed. These findings reveal significant mismatches between pharmaceutical use, environmental occurrence, and ecological risk in Greece. Results support adopting risk-based prioritization for environmental monitoring and align with ongoing updates to EU water policy. Full article
(This article belongs to the Section Emerging Contaminants)
Show Figures

Figure 1

16 pages, 1656 KB  
Article
Simulation of the Fate of Triclosan in a Paddy Soil Co-Contaminated with Graphene Nanomaterials: Enhanced Formation of Bound Residues and Potential Long-Term Risks
by Yishun Hu, Xuanyun Pan, Mengdie Yang, Zegang Wang, Jiageng Yu, Haiyan Wang, Zhen Yang, Huan Xiao and Enguang Nie
Agronomy 2025, 15(11), 2658; https://doi.org/10.3390/agronomy15112658 - 20 Nov 2025
Cited by 1 | Viewed by 652
Abstract
The co-occurrence of graphene-based nanomaterials such as reduced graphene oxide (RGO) and triclosan in agricultural soils is an emerging concern. This study investigates the impact of RGO on the formation and characteristics of bound residues (BRs) of triclosan in paddy soil using 14 [...] Read more.
The co-occurrence of graphene-based nanomaterials such as reduced graphene oxide (RGO) and triclosan in agricultural soils is an emerging concern. This study investigates the impact of RGO on the formation and characteristics of bound residues (BRs) of triclosan in paddy soil using 14C-isotope tracing and LC-QTOF-MS. Results demonstrate that RGO significantly enhances the accumulation of triclosan BR in a dose-dependent manner, with the highest concentration (1.19 mg kg–1; 57.0%) observed at 500 mg kg–1 RGO. While the BR is primarily associated with the humin fraction (>63.8%), RGO shifts the distribution of 14C-triclosan, enhancing its retention in humin by 1.89–7.59% and in humic acid by 20.7–52.1%. RGO may increase the sequestered BR (8.8–24.7%), and it enhances the covalent BR of triclosan by increasing the proportions of both ether- (3.78–4.58%) and ester-bound (22.8–39.5%) forms. Metabolite analysis reveals limited transformation of triclosan (0.057–0.082 mg kg–1) in BRs, with carboxylated derivatives identified as minor products. The findings indicate that RGO enhances the persistence of triclosan BRs, which may be attributed to strong adsorption and microbial inhibition, raising concerns about their potential future remobilization and entry into the food chain. This underscores the need to assess the ecological risks of nanomaterial co-contamination for soil health and sustainable agriculture. Full article
(This article belongs to the Section Agricultural Biosystem and Biological Engineering)
Show Figures

Figure 1

20 pages, 2511 KB  
Article
Oocyte Exposure to Low Levels of Triclosan Has a Significant Impact on Subsequent Embryo Physiology
by Vasiliki Papachristofi, Paul J. McKeegan, Henry J. Leese, Jeanette M. Rotchell and Roger G. Sturmey
Int. J. Environ. Res. Public Health 2025, 22(7), 1031; https://doi.org/10.3390/ijerph22071031 - 28 Jun 2025
Cited by 1 | Viewed by 1541
Abstract
Triclosan (TCS) is an antimicrobial agent in a wide range of health care products. It has been found in various human bodily fluids and is a potential reproductive toxicant. However, the effect of TCS on early embryo development in mammalian species is limited. [...] Read more.
Triclosan (TCS) is an antimicrobial agent in a wide range of health care products. It has been found in various human bodily fluids and is a potential reproductive toxicant. However, the effect of TCS on early embryo development in mammalian species is limited. We therefore asked whether exposure to TCS affects mammalian cumulus–oocyte complexes (COCs), and if so, whether the effects persist into the early embryo. COCs, isolated from abattoir-derived bovine ovaries, were exposed to two environmentally relevant doses of TCS (1 and 10 nM) during in vitro maturation. When exposed to 1 nM TCS during in vitro maturation, progesterone release from bovine oocytes was elevated. Furthermore, altered pyruvate metabolism and mitochondrial dysfunction were also observed; specifically, O2 consumption coupled to ATP production was significantly decreased in COCs after acute exposure to TCS prior to maturation, whereas proton leak from the respiratory chain was increased. Subsequently, TCS-exposed COCs were fertilised. Fewer oocytes were able to develop to blastocyst when exposed to 1 nM TCS during maturation compared to the Control group, and those that did reach the blastocyst displayed impaired glycolytic and amino acid metabolic activity. These findings indicate for the first time that oocytes exposed to TCS during the final stages of maturation give rise to embryos with impaired mitochondrial function, altered steroidogenesis, and disrupted metabolic activity. Full article
Show Figures

Figure 1

15 pages, 543 KB  
Article
Occurrence of Pharmaceuticals and Personal Care Products in Cannabis sativa L. Following Application of Sewage Sludge-Based Composts and Vermicomposts
by Ales Hanc, Bayu Dume, Sarka Kusnierova, Milan Hrcka, Tereza Hrebeckova, Pavel Michal, Maha Hleibieh, Alena Nehasilova and Tomas Cajthaml
Agriculture 2025, 15(5), 470; https://doi.org/10.3390/agriculture15050470 - 22 Feb 2025
Cited by 1 | Viewed by 1655
Abstract
The use of some organic fertilizers may raise concerns about the transfer of hazardous substances to soil and plants. This study examined the impact of soil amendment with compost and vermicompost derived from sewage sludge and straw pellets in different ratios on the [...] Read more.
The use of some organic fertilizers may raise concerns about the transfer of hazardous substances to soil and plants. This study examined the impact of soil amendment with compost and vermicompost derived from sewage sludge and straw pellets in different ratios on the accumulation of pharmaceuticals and personal care products (PPCPs) by hemp (Cannabis sativa L.). The concentrations of fifty different PPCPs were measured in compost-treated soil, and in the roots and above-ground biomass of cannabis grown on the soil. The highest bioaccumulation of PPCPs was recorded in plants from previously unfertilized soils low in organic matter, while the lowest concentrations were measured in soil amended with compost or vermicompost made from straw pellets only, without sewage sludge. The effect of sludge-derived compost and vermicompost application on the absorption of PPCPs was statistically determined by measurements in soil samples, roots and shoots of carbamazepine, cetirizine, lamotrigine, telmisartan, paraxanthine, tramadol, triclosan, and venlafaxine. The above-ground biomass exhibited lower PPCP content than roots, suggesting a potential plant defense mechanism for limiting contaminant translocation. Only tramadol and carbamazepine showed significantly increased content in above-ground biomass. Full article
Show Figures

Graphical abstract

22 pages, 5229 KB  
Review
Nanomaterials for Removal of Phenolic Derivatives from Water Systems: Progress and Future Outlooks
by Maricely Ramírez-Hernández, Jordan Cox, Belvin Thomas and Tewodros Asefa
Molecules 2023, 28(18), 6568; https://doi.org/10.3390/molecules28186568 - 11 Sep 2023
Cited by 5 | Viewed by 3317
Abstract
Environmental pollution remains one of the most challenging problems facing society worldwide. Much of the problem has been caused by human activities and increased usage of various useful chemical agents that inadvertently find their way into the environment. Triclosan (TCS) and related phenolic [...] Read more.
Environmental pollution remains one of the most challenging problems facing society worldwide. Much of the problem has been caused by human activities and increased usage of various useful chemical agents that inadvertently find their way into the environment. Triclosan (TCS) and related phenolic compounds and derivatives belong to one class of such chemical agents. In this work, we provide a mini review of these emerging pollutants and an outlook on the state-of-the-art in nanostructured adsorbents and photocatalysts, especially nanostructured materials, that are being developed to address the problems associated with these environmental pollutants worldwide. Of note, the unique properties, structures, and compositions of mesoporous nanomaterials for the removal and decontamination of phenolic compounds and derivatives are discussed. These materials have a great ability to scavenge, adsorb, and even photocatalyze the decomposition of these compounds to mitigate/prevent their possible harmful effects on the environment. By designing and synthesizing them using silica and titania, which are easier to produce, effective adsorbents and photocatalysts that can mitigate the problems caused by TCS and its related phenolic derivatives in the environment could be fabricated. These topics, along with the authors’ remarks, are also discussed in this review. Full article
(This article belongs to the Special Issue Wastewater Treatment: Functional Materials and Advanced Technology)
Show Figures

Graphical abstract

17 pages, 1558 KB  
Review
Remineralization of Dentinal Lesions Using Biomimetic Agents: A Systematic Review and Meta-Analysis
by Ali Azhar Dawasaz, Rafi Ahmad Togoo, Zuliani Mahmood, Azlina Ahmad and Kannan Thirumulu Ponnuraj
Biomimetics 2023, 8(2), 159; https://doi.org/10.3390/biomimetics8020159 - 15 Apr 2023
Cited by 27 | Viewed by 6977
Abstract
The objective of this article was to systematically provide an up-to-date review on the different methods of remineralizing human dentine using different biomimetic agents. The authors performed a systematic search within PubMed, Scopus, and Web of Science in addition to the grey literature [...] Read more.
The objective of this article was to systematically provide an up-to-date review on the different methods of remineralizing human dentine using different biomimetic agents. The authors performed a systematic search within PubMed, Scopus, and Web of Science in addition to the grey literature in Google Scholar® using MeSH terms. The PICO question was P: human teeth dentinal sections; I: application of biomimetic remineralizing agents; C: other non-biomimetic approaches; O: extent of remineralization and physical properties of remineralized dentine. The initially identified studies were screened for titles and abstracts. Non-English articles, reviews, animal studies, studies involving the resin–dentine interface, and other irrelevant articles were then excluded. The other remaining full-text articles were retrieved. Bibliographies of the remaining articles were searched for relevant studies that could be included. A total of 4741 articles were found, and finally, 39 full-text articles were incorporated in the current systematic review. From these, twenty-six research studies used non-collagenous protein (NCP) analogs to biomineralize dentine, six studies used bioactive materials derived from natural sources, six studies used zinc hydroxyapatite, and one study used amelogenin peptide to induce hydroxyapatite formation on the surface of demineralized dentine. Additive effects of triclosan and epigenin were assessed when combined with commonly available NCPs. Overall, a moderate risk of bias was observed and, hence, the findings of the included studies could be acceptable. A meta-analysis of some similar studies was performed to assess the depth of remineralization and elastic modulus. Despite having high heterogeneity (I2 > 90), all the studies showed a significant improvement in biomimetic remineralization efficacy as compared to the control. All the included studies carried out a functional remineralization assessment and found a 90–98% efficacy in the extent of remineralization while the elastic modulus reached 88.78 ± 8.35 GPa, which is close to natural dentine. It is pertinent to note the limitations of these studies that have been carried out in vitro under controlled settings, which lack the effects of a natural oral environment. To conclude, the authors suggest that the biomimetic remineralization of dentine using NCP analogs, bioactive materials, and natural products carries significant potential in treating dentinal lesions; however, more long-term studies are needed to assess their clinical applications in vivo. Full article
(This article belongs to the Special Issue Biomimetic Remineralization on Enamel and Dentin)
Show Figures

Figure 1

32 pages, 22292 KB  
Article
Structure-Based Design and Pharmacophore-Based Virtual Screening of Combinatorial Library of Triclosan Analogues Active against Enoyl-Acyl Carrier Protein Reductase of Plasmodium falciparum with Favourable ADME Profiles
by Cecile Bieri, Akori Esmel, Melalie Keita, Luc Calvin Owono Owono, Brice Dali, Eugene Megnassan, Stanislav Miertus and Vladimir Frecer
Int. J. Mol. Sci. 2023, 24(8), 6916; https://doi.org/10.3390/ijms24086916 - 7 Apr 2023
Cited by 12 | Viewed by 4728
Abstract
Cost-effective therapy of neglected and tropical diseases such as malaria requires everlasting drug discovery efforts due to the rapidly emerging drug resistance of the plasmodium parasite. We have carried out computational design of new inhibitors of the enoyl-acyl carrier protein reductase (ENR) of [...] Read more.
Cost-effective therapy of neglected and tropical diseases such as malaria requires everlasting drug discovery efforts due to the rapidly emerging drug resistance of the plasmodium parasite. We have carried out computational design of new inhibitors of the enoyl-acyl carrier protein reductase (ENR) of Plasmodium falciparum (PfENR) using computer-aided combinatorial and pharmacophore-based molecular design. The Molecular Mechanics Poisson–Boltzmann Surface Area (MM-PBSA) complexation QSAR model was developed for triclosan-based inhibitors (TCL) and a significant correlation was established between the calculated relative Gibbs free energies of complex formation (Gcom) between PfENR and TCL and the observed inhibitory potencies of the enzyme (IC50exp) for a training set of 20 known TCL analogues. Validation of the predictive power of the MM-PBSA QSAR model was carried out with the generation of 3D QSAR pharmacophore (PH4). We obtained a reasonable correlation between the relative Gibbs free energy of complex formation Gcom and IC50exp values, which explained approximately 95% of the PfENR inhibition data: pIC50exp=0.0544×Gcom+6.9336,R2=0.95. A similar agreement was established for the PH4 pharmacophore model of the PfENR inhibition (pIC50exp=0.9754×pIC50pre+0.1596, R2=0.98). Analysis of enzyme–inhibitor binding site interactions suggested suitable building blocks to be used in a virtual combinatorial library of 33,480 TCL analogues. Structural information derived from the complexation model and the PH4 pharmacophore guided us through in silico screening of the virtual combinatorial library of TCL analogues to finally identify potential new TCL inhibitors effective at low nanomolar concentrations. Virtual screening of the library by PfENR-PH4 led to a predicted IC50pre value for the best inhibitor candidate as low as 1.9 nM. Finally, the stability of PfENR-TCLx complexes and the flexibility of the active conformation of the inhibitor for selected top-ranking TCL analogues were checked with the help of molecular dynamics. This computational study resulted in a set of proposed new potent inhibitors with predicted antimalarial effects and favourable pharmacokinetic profiles that act on a novel pharmacological target, PfENR. Full article
(This article belongs to the Special Issue Small Molecule Drug Design and Research 2.0)
Show Figures

Figure 1

18 pages, 5530 KB  
Article
Triclosan to Improve the Antimicrobial Performance of Universal Adhesives
by Yubin Yang, Jingyu Ding, Xuanyan Zhu, Zilu Tian and Song Zhu
Polymers 2023, 15(2), 304; https://doi.org/10.3390/polym15020304 - 6 Jan 2023
Cited by 3 | Viewed by 3099
Abstract
To solve the proble ms of composite restoration failure caused by secondary caries, this study reports a light curable antibacterial triclosan derivative (TCS-IH), which was synthesized and added to the existing commercial universal adhesive to achieve a long-term antibacterial effect The effect of [...] Read more.
To solve the proble ms of composite restoration failure caused by secondary caries, this study reports a light curable antibacterial triclosan derivative (TCS-IH), which was synthesized and added to the existing commercial universal adhesive to achieve a long-term antibacterial effect The effect of mixing different mass percentages of TCS-IH on the bond strength of dentin was also investigated.TCS-IH was synthesized by solution polymerization and characterized by nuclear magnetic resonance hydrogen spectroscopy (1H NMR) and Fourier transform infrared (FTIR) spectroscopy. Two commercial universal adhesives, Single Bond Universal and All Bond Universal, were selected and used as the control group, and universal adhesives with different mass percentages (1 wt%, 3 wt%, 5 wt% and 7 wt%) of TCS-IH were used as the experimental group. The antibacterial properties were analysed by means of colony count experiments, biofilm formation detection, plotting of growth curves, biofilm metabolic activity detection, insoluble extracellular polysaccharide measurements and observations by confocal laser scanning microscopy and scanning electron microscopy (SEM). The effect of adhesives on biofilm formation, metabolism, extracellular matrix production, distribution of live and dead bacteria, and bacterial morphology of Streptococcus mutans (S. mutans) was analysed. The mechanical properties were evaluated by the degree of conversion and microtensile bonding strength under different conditions. Its biosafety was tested. We found that the addition of TCS-IH significantly improved the antibacterial performance of the universal adhesive, with the 5 wt% and 7 wt% groups showing the best antibacterial effect and effectively inhibiting the formation of biofilm. In addition, the adhesive strength test results showed that there was no statistical difference (p < 0.05) in the microtensile bond strength measured under various factors in all experimental groups except for the 7 wt% group in the self-etch bonding mode, and all of them had good biosafety. In summary, the 5 wt% group of antibacterial monomer TCS-IH was selected as the optimum addition to the universal adhesive to ensure the antimicrobial properties of the universal adhesive and the stability and durability of the adhesive interface. This study provides a reference for the clinical application of adhesives with antimicrobial activity to improve the stability and durability of adhesive restorations. Full article
(This article belongs to the Special Issue Polymeric Structures for Biomedical Use)
Show Figures

Figure 1

22 pages, 4266 KB  
Article
Antibacterial Hydrogels Derived from Poly(γ-glutamic acid) Nanofibers
by Hamidreza Kasbiyan, Omid Yousefzade, Estelle Simiand, Núria Saperas, Luis J. del Valle and Jordi Puiggalí
Gels 2022, 8(2), 120; https://doi.org/10.3390/gels8020120 - 14 Feb 2022
Cited by 16 | Viewed by 4616
Abstract
Biocompatible hydrogels with antibacterial properties derived from γ-polyglutamic acid (γ-PGA) were prepared from bulk and electrospun nanofibers. The antibacterial drugs loaded in these hydrogels were triclosan (TCS), chlorhexidine (CHX) and polyhexamethylene biguanide (PHMB); furthermore, bacteriophages were loaded as an alternative antibacterial agent. Continuous [...] Read more.
Biocompatible hydrogels with antibacterial properties derived from γ-polyglutamic acid (γ-PGA) were prepared from bulk and electrospun nanofibers. The antibacterial drugs loaded in these hydrogels were triclosan (TCS), chlorhexidine (CHX) and polyhexamethylene biguanide (PHMB); furthermore, bacteriophages were loaded as an alternative antibacterial agent. Continuous and regular γ-PGA nanofibers were successfully obtained by the electrospinning of trifluoroacetic acid solutions in a narrow polymer concentration range and restricted parameter values of flow rate, voltage and needle-collector distance. Hydrogels were successfully obtained by using cystamine as a crosslinking agent following previous published procedures. A closed pore structure was characteristic of bulk hydrogels, whereas an open but structurally consistent structure was found in the electrospun hydrogels. In this case, the morphology of the electrospun nanofibers was drastically modified after the crosslinking reaction, increasing their diameter and surface roughness according to the amount of the added crosslinker. The release of TCS, CHX, PHMB and bacteriophages was evaluated for the different samples, being results dependent on the hydrophobicity of the selected medium and the percentage of the added cystamine. A high efficiency of hydrogels to load bacteriophages and preserve their bactericide activity was demonstrated too. Full article
(This article belongs to the Collection Feature Papers in Gel Materials)
Show Figures

Figure 1

18 pages, 3594 KB  
Article
Design and Synthesis of Highly Active Antimycobacterial Mutual Esters of 2-(2-Isonicotinoylhydrazineylidene)propanoic Acid
by Václav Pflégr, Jana Maixnerová, Jiřina Stolaříková, Adrián Pál, Jana Korduláková, František Trejtnar, Jarmila Vinšová and Martin Krátký
Pharmaceuticals 2021, 14(12), 1302; https://doi.org/10.3390/ph14121302 - 14 Dec 2021
Cited by 4 | Viewed by 3775
Abstract
The combination of two active scaffolds into one molecule represents a proven approach in drug design to overcome microbial drug resistance. We designed and synthesized more lipophilic esters of 2-(2-isonicotinoylhydrazineylidene)propanoic acid, obtained from antitubercular drug isoniazid, with various alcohols, phenols and thiols, including [...] Read more.
The combination of two active scaffolds into one molecule represents a proven approach in drug design to overcome microbial drug resistance. We designed and synthesized more lipophilic esters of 2-(2-isonicotinoylhydrazineylidene)propanoic acid, obtained from antitubercular drug isoniazid, with various alcohols, phenols and thiols, including several drugs, using carbodiimide-mediated coupling. Nineteen new esters were evaluated as potential antimycobacterial agents against drug-sensitive Mycobacterium tuberculosis (Mtb.) H37Rv, Mycobacterium avium and Mycobacterium kansasii. Selected derivatives were also tested for inhibition of multidrug-resistant (MDR) Mtb., and their mechanism of action was investigated. The esters exhibited high activity against Mtb. (minimum inhibitory concentrations, MIC, from ≤0.125 μM), M. kansasii, M. avium as well as MDR strains (MIC from 0.25, 32 and 8 µM, respectively). The most active mutual derivatives were derived from 4-chloro/phenoxy-phenols, triclosan, quinolin-8-ol, naphthols and terpene alcohols. The experiments identified enoyl-acyl carrier protein reductase (InhA), and thus mycobacterial cell wall biosynthesis, as the main target of the molecules that are activated by KatG, but for some compounds can also be expected adjunctive mechanism(s). Generally, the mutual esters have also avoided cytotoxicity and are promising hits for the discovery of antimycobacterial drugs with improved properties compared to parent isoniazid. Full article
(This article belongs to the Special Issue Design of Enzyme Inhibitors as Potential Drugs 2022)
Show Figures

Figure 1

Back to TopTop