MoleculesPub Date : 2024-10-19DOI: 10.3390/molecules29204951
Naiera M Helmy, Keykavous Parang
{"title":"The Role of Peptides in Combatting HIV Infection: Applications and Insights.","authors":"Naiera M Helmy, Keykavous Parang","doi":"10.3390/molecules29204951","DOIUrl":"https://doi.org/10.3390/molecules29204951","url":null,"abstract":"<p><p>Peptide-based inhibitors represent a promising approach for the treatment of HIV-1, offering a range of potential advantages, including specificity, low toxicity, and the ability to target various stages of the viral lifecycle. This review outlines the current state of research on peptide-based anti-HIV therapies, highlighting key advancements and identifying future research directions. Over the past few years, there has been significant progress in developing synthetic peptide-based drugs that target various stages of the viral life cycle, including entry and replication. These approaches aim to create effective anti-HIV therapies. Additionally, peptides have proven valuable in the development of anti-HIV vaccines. In the quest for effective HIV vaccines, discovering potent antigens and designing suitable vaccine strategies are crucial for overcoming challenges such as low immunogenicity, safety concerns, and increased viral load. Innovative strategies for vaccine development through peptide research are, therefore, a key focus area for achieving effective HIV prevention. This review aims to explore the strategies for designing peptides with anti-HIV activity and to highlight their role in advancing both therapeutic and preventive measures against HIV.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510642/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2024-10-19DOI: 10.3390/molecules29204955
Panagiota V Polydoropoulou, Vasilis N Burganos
{"title":"Heat Transfer in Carbon-Nanotube Dispersions: A Simulation Study of the Role of Nanotube Morphology and Connectivity.","authors":"Panagiota V Polydoropoulou, Vasilis N Burganos","doi":"10.3390/molecules29204955","DOIUrl":"https://doi.org/10.3390/molecules29204955","url":null,"abstract":"<p><p>Simulation of the behavior of carbon nanotubes (CNTs) can become a very challenging task considering their complicated shape and large aspect ratio. This study aims to elucidate the role of CNT shape, length, and connectivity during heat transfer in CNT dispersions through a three-dimensional (3D) simulator. Three characteristic shapes for the CNTs are considered, namely, straight, moderately curved, and strongly curved. The results reveal that the commonly used assumption of viewing CNTs as straight cylinders leads to significant overestimation of the overall medium conductivity. The CNT length has an important effect on the nanofluid conductivity for all types of CNT shapes considered here. In addition, use of CNTs with higher conductivity than a certain value appears to have no further beneficial effect, thus relaxing the need for extremely pure or single-wall CNTs. On the contrary, the conductivity remains a strong function of the CNT concentration and may be even increased upon organization of CNTs into loose clusters. The overall approach and concept can be extended to CNT composites in a straightforward manner.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510273/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2024-10-19DOI: 10.3390/molecules29204949
Daniel Weissberger, Martina H Stenzel, Luke Hunter
{"title":"Precious Cargo: The Role of Polymeric Nanoparticles in the Delivery of Covalent Drugs.","authors":"Daniel Weissberger, Martina H Stenzel, Luke Hunter","doi":"10.3390/molecules29204949","DOIUrl":"https://doi.org/10.3390/molecules29204949","url":null,"abstract":"<p><p>Covalent drugs can offer significant advantages over non-covalent drugs in terms of pharmacodynamics (i.e., target-binding properties). However, the development of covalent drugs is sometimes hampered by pharmacokinetic limitations (e.g., low bioavailability, rapid metabolism and toxicity due to off-target binding). Polymeric nanoparticles offer a potential solution to these limitations. Delivering covalent drugs via polymeric nanoparticles provides myriad benefits in terms of drug solubility, permeability, lifetime, selectivity, controlled release and the opportunity for synergistic administration alongside other drugs. In this short review, we examine each of these benefits in turn, illustrated through multiple case studies.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510600/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2024-10-19DOI: 10.3390/molecules29204947
Bruna de Falco, Adele Adamo, Attilio Anzano, Laura Grauso, Fabrizio Carteni, Virginia Lanzotti, Stefano Mazzoleni
{"title":"Self-DNA in <i>Caenorhabditis elegans</i> Affects the Production of Specific Metabolites: Evidence from LC-MS and Chemometric Studies.","authors":"Bruna de Falco, Adele Adamo, Attilio Anzano, Laura Grauso, Fabrizio Carteni, Virginia Lanzotti, Stefano Mazzoleni","doi":"10.3390/molecules29204947","DOIUrl":"https://doi.org/10.3390/molecules29204947","url":null,"abstract":"<p><p>The worm <i>Caenorhabditis elegans</i>, with its short lifecycle and well-known genetic and metabolic pathways, stands as an exemplary model organism for biological research. Its simplicity and genetic tractability make it an ideal system for investigating the effects of different conditions on its metabolism. The chemical analysis of this nematode was performed to identify specific metabolites produced by the worms when fed with either self- or nonself-DNA. A standard diet with OP50 feeding was used as a control. Different development stages were sampled, and their chemical composition was assessed by liquid chromatography-mass spectrometry combined with chemometrics, including both principal component analysis and orthogonal partial least squares discriminant analysis tools. The obtained data demonstrated that self-DNA-treated larvae, when arrested in their cycle, showed significant decreases in dynorphin, an appetite regulator of the nematode, and in N-formyl glycine, a known longevity promoter in <i>C. elegans</i>. Moreover, a substantial decrease was also recorded in the self-DNA-fed adults for the FMRF amide neuropeptide, an embryogenesis regulator, and for a dopamine derivative modulating nematode locomotion. In conclusion, this study allowed for the identification of key metabolites affected by the self-DNA diet, providing interesting hints on the main molecular pathways involved in its biological inhibitory effects.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510302/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Distinct Solubilization Mechanisms of Medroxyprogesterone in Gemini Surfactant Micelles: A Comparative Study with Progesterone.","authors":"Hiromichi Nakahara, Kazutaka Koga, Keisuke Matsuoka","doi":"10.3390/molecules29204945","DOIUrl":"https://doi.org/10.3390/molecules29204945","url":null,"abstract":"<p><p>The solubilization behavior of medroxyprogesterone (MP) within gemini surfactant micelles (14-6-14,2Br<sup>-</sup>) was investigated and compared with that of progesterone to uncover distinct solubilization mechanisms. We employed <sup>1</sup>H-NMR and 2D ROESY spectroscopy to elucidate the spatial positioning of MP within the micelle, revealing that MP integrates more deeply into the micellar core. This behavior is linked to the unique structural features of MP, particularly its 17β-acetyl group, which promotes enhanced interactions with the hydrophobic regions of the micelle, while the 6α-methyl group interacts with the hydrophilic regions of the micelle. The 2D ROESY correlations specifically highlighted interactions between the hydrophobic chains of the surfactant and two protons of MP, H22 and H19. Complementary machine learning and electron density analyses supported these spectroscopic findings, underscoring the pivotal role of the molecular characteristics of MP in its solubilization behavior. These insights into the solubilization dynamics of MP not only advance our understanding of hydrophobic compound incorporation in gemini surfactant micelles but also indicate the potential of 14-6-14,2Br<sup>-</sup> micelles for diverse drug delivery applications.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510562/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2024-10-19DOI: 10.3390/molecules29204953
Baoli Wang, Xiujiu Yang, Yan Chen, Jiahan Wang, Mingguo Lan, Kai Tang, Feng Yang
{"title":"Biomass-Derived-Carbon-Supported Spinel Cobalt Molybdate as High-Efficiency Electrocatalyst for Oxygen Evolution Reaction.","authors":"Baoli Wang, Xiujiu Yang, Yan Chen, Jiahan Wang, Mingguo Lan, Kai Tang, Feng Yang","doi":"10.3390/molecules29204953","DOIUrl":"https://doi.org/10.3390/molecules29204953","url":null,"abstract":"<p><p><i>Ananas comosus</i> leaves were converted to a porous graphitized carbon (GPLC) material via a high-temperature pyrolysis method by employing iron salt as a catalyst. A cobalt molybdate (CoMoO<sub>4</sub>)-and-GPLC composite (CoMoO<sub>4</sub>/GPLC) was then prepared by engineering CoMoO<sub>4</sub> nanorods in situ, grown on GPLC. N<sub>2</sub> adsorption-desorption isothermal curves and a pore size distribution curve verify that the proposed composite possesses a porous structure and a large specific surface area, which are favorable for charge and reactant transport and the rapid escape of O<sub>2</sub> bubbles. Consequently, the as-synthesized CoMoO<sub>4</sub>/GPLC shows low overpotentials of 289 mV and 399 mV to afford the current densities of 10 mA cm<sup>-2</sup> and 100 mA cm<sup>-2</sup> towards the oxygen evolution reaction (OER), which is superior to many CoMoO<sub>4</sub>-based catalysts in previous studies. In addition, the decrease in current density is particularly small, with a reduction rate of 3.2% after a continuous OER procedure for 30 h, indicating its good stability. The excellent performance of the CoMoO<sub>4</sub>/GPLC composite proves that the GPLC carrier can obviously impel the catalytic activity of CoMoO<sub>4</sub> by improving electrical conductivity, enhancing mass transport and exposing more active sites of the composite. This work provides an effective strategy for the efficient conversion of waste <i>ananas comosus</i> leaves to a biomass-derived-carbon-supported Co-Mo-based OER electrocatalyst with good performance, which may represent a potential approach to the development of new catalysts for OER, as well as the treatment of waste biomass.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510036/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2024-10-19DOI: 10.3390/molecules29204948
Sagie Katz, Hoang Trong Phan, Fabian Rieder, Franziska Seifert, Markus Pietzsch, Jan Laufer, Franz-Josef Schmitt, Peter Hildebrandt
{"title":"High Fluorescence of Phytochromes Does Not Require Chromophore Protonation.","authors":"Sagie Katz, Hoang Trong Phan, Fabian Rieder, Franziska Seifert, Markus Pietzsch, Jan Laufer, Franz-Josef Schmitt, Peter Hildebrandt","doi":"10.3390/molecules29204948","DOIUrl":"https://doi.org/10.3390/molecules29204948","url":null,"abstract":"<p><p>Fluorescing proteins emitting in the near-infrared region are of high importance in various fields of biomedicine and applied life sciences. Promising candidates are phytochromes that can be engineered to a small size and genetically attached to a target system for in vivo monitoring. Here, we have investigated two of these minimal single-domain phytochromes, miRFP670nano3 and miRFP718nano, aiming at a better understanding of the structural parameters that control the fluorescence properties of the covalently bound biliverdin (BV) chromophore. On the basis of resonance Raman and time-resolved fluorescence spectroscopy, it is shown that in both proteins, BV is deprotonated at one of the inner pyrrole rings (B or C). This protonation pattern, which is unusual for tetrapyrroles in proteins, implies an equilibrium between a B- and C-protonated tautomer. The dynamics of the equilibrium are slow compared to the fluorescence lifetime in miRFP670nano3 but much faster in miRFP718nano, both in the ground and excited states. The different rates of proton exchange are most likely due to the different structural dynamics of the more rigid and more flexible chromophore in miRFP670nano3 and miRFP718nano, respectively. We suggest that these structural properties account for the quite different fluorescent quantum yields of both proteins.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510734/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142516489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Crosslinked Biodegradable Hybrid Hydrogels Based on Poly(ethylene glycol) and Gelatin for Drug Controlled Release.","authors":"Zhenzhen Zhao, Zihao Qin, Tianqing Zhao, Yuanyuan Li, Zhaosheng Hou, Hui Hu, Xiaofang Su, Yanan Gao","doi":"10.3390/molecules29204952","DOIUrl":"https://doi.org/10.3390/molecules29204952","url":null,"abstract":"<p><p>A series of hybrid hydrogels of poly(ethylene glycol) (PEG) were synthesized using gelatin as a crosslinker and investigated for controlled delivery of the first-generation cephalosporin antibiotic, Cefazedone sodium (CFD). A commercially available 4-arm-PEG-OH was first modified to obtain four-arm-PEG-succinimidyl glutarate (4-arm-PEG-SG), which formed the gelatin-PEG composite hydrogels (S<sub>n</sub>N<sub>m</sub>) through crosslinking with gelatin. To regulate the drug delivery, S<sub>n</sub>N<sub>m</sub> hydrogels with various solid contents and crosslinking degrees were prepared. The effect of solid contents and crosslinking degrees on the thermal, mechanical, swelling, degradation, and drug release properties of the hydrogels were intensively investigated. The results revealed that increasing the crosslinking degree and solid content of S<sub>n</sub>N<sub>m</sub> could not only enhance the thermal stability, swelling ratio (SR), and compression resistance capacity of S<sub>n</sub>N<sub>m</sub> but also prolong the degradation and drug release times. The release kinetics of the S<sub>n</sub>N<sub>m</sub> hydrogels were found to follow the first-order model, suggesting that the transport rate of CFD within the matrix of hydrogels is proportional to the concentration of the drug where it is located. Specifically, S<sub>1</sub>N<sub>1</sub>-III showed 90% mass loss after 60 h of degradation and a sustained release duration of 72 h. The cytotoxicity assay using the MTT method revealed that cell viability rates of S<sub>1</sub>N<sub>1</sub> were higher than 95%, indicating excellent cytocompatibility. This study offers new insights and methodologies for the development of hydrogels as biomedical composite materials.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510199/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2024-10-19DOI: 10.3390/molecules29204954
Clovis P Wouters, Benjamin Klein, Nicholas Price, François Boemer, Marianne L Voz, Dominique-Marie Votion
{"title":"A Zebrafish Embryo Model to Screen Potential Therapeutic Compounds in <i>Sapindaceae</i> Poisoning.","authors":"Clovis P Wouters, Benjamin Klein, Nicholas Price, François Boemer, Marianne L Voz, Dominique-Marie Votion","doi":"10.3390/molecules29204954","DOIUrl":"https://doi.org/10.3390/molecules29204954","url":null,"abstract":"<p><p>Hypoglycin A (HGA) and methylenecyclopropylglycine (MCPrG) are protoxins produced by <i>Sapindaceae</i> plants, particularly <i>Acer pseudoplatanus</i>, and are responsible for causing atypical myopathy (AM) in equids. These protoxins metabolise into toxic compounds, such as methylenecyclopropylacetyl-CoA (MCPA-CoA), which alters energy metabolism and induces severe rhabdomyolysis. Currently, no specific treatment exists for this poisoning, in vitro models fail to reproduce HGA's toxic effects on equine primary myoblasts, and mammalian models are impractical for large-scale drug screening. This study aimed to develop a zebrafish embryo model for screening therapeutic compounds against AM. Zebrafish embryos were exposed to various concentrations of HGA, MCPrG, and methylenecyclopropylacetate (MCPA) for 72 h. MCPrG did not induce toxicity, while HGA and MCPA showed median lethal concentration (LC50) values of 1.7 µM and 1 µM after 72 h, respectively. The highest levels of the conjugated metabolite MCPA-carnitine were detected 24 h after HGA exposure, and the acylcarnitines profile was highly increased 48 h post-exposure. Isovaleryl-/2- methylbutyrylcarnitine levels notably rose after 24 h, suggesting potential exposition biomarkers. Glycine and carnitine effectively reduced mortality, whereas riboflavin showed no protective effect. These findings suggest that the zebrafish embryo represents a valuable model for identifying therapeutic compounds for <i>Sapindaceae</i> poisoning.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510690/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2024-10-19DOI: 10.3390/molecules29204950
Marta Safandowska, Cezary Makarewicz, Artur Rozanski
{"title":"Tuning Barrier Properties of Low-Density Polyethylene: Impact of Amorphous Region Nanostructure on Gas Transmission Rate.","authors":"Marta Safandowska, Cezary Makarewicz, Artur Rozanski","doi":"10.3390/molecules29204950","DOIUrl":"https://doi.org/10.3390/molecules29204950","url":null,"abstract":"<p><p>This work focused on determining the factors that are of key importance in the oxygen barrier properties of low-density polyethylene (LDPE). It has been shown that, depending on the type and amount of the low-molecular-weight compound (tetracosane, paraffin wax, paraffin oil) introduced into the LDPE matrix, it can contribute to the improvement or deterioration of barrier properties. Tetracosane and paraffin wax incorporated into the LDPE matrix caused a reduction in oxygen permeability parameters compared to neat polyethylene. As their content increased, the barrier properties of the samples towards oxygen also increased. A completely opposite effect was achieved with paraffin oil. The results of comprehensive studies provide evidence that in the case of LDPE blends, two mechanisms are responsible for changing/controlling their transport properties. The first mechanism is associated with changes in the molecular packing in the interlamellar amorphous regions, while the second is related to the crystallinity of the samples. In cases where there are no changes in crystallinity, the density of the amorphous phase becomes the decisive factor in barrier properties, as clearly shown by results assessing chain dynamics.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":null,"pages":null},"PeriodicalIF":4.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11510230/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}