Frontiers in Chemistry最新文献

{"title":"Editorial: Actinomycete natural products: isolation, structure elucidation, biological activity, biosynthesis, and yield improvement","authors":"Susana P. Gaudêncio, W. Pathom-aree","doi":"10.3389/fchem.2024.1471029","DOIUrl":"https://doi.org/10.3389/fchem.2024.1471029","url":null,"abstract":"","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"29 32","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141924626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bioactive plant waste components targeting oral bacterial pathogens as a promising strategy for biofilm eradication","authors":"Saima Mashal, Aisha Siddiqua, Niamat Ullah, R. Baloch, Momin Khan, Syed Zia ul Hasnain, Muhammad Imran Aziz, Elchin Huseynov, D. Selaković, G. Rosic, T. Makhkamov, A. Yuldashev, S. Islamov, Nilufar Abdullayeva, Uktam Khujanazarov, Adnan Amin","doi":"10.3389/fchem.2024.1406869","DOIUrl":"https://doi.org/10.3389/fchem.2024.1406869","url":null,"abstract":"The significance of this study lies in its exploration of bioactive plant extracts as a promising avenue for combating oral bacterial pathogens, offering a novel strategy for biofilm eradication that could potentially revolutionize oral health treatments. Oral bacterial infections are common in diabetic patients; however, due to the development of resistance, treatment options are limited. Considering the excellent antimicrobial properties of phenolic compounds, we investigated them against isolated oral pathogens using in silico and in vitro models. We performed antibiogram studies and minimum inhibitory concentration (MIC), antibiofilm, and antiquorum sensing activities covering phenolic compounds. Bacterial strains were isolated from female diabetic patients and identified by using 16S rRNA sequencing as Pseudomonas aeruginosa, Bacillus chungangensis, Bacillus paramycoides, and Paenibacillus dendritiformis. Antibiogram studies confirmed that all strains were resistant to most tested antibiotics except imipenem and ciprofloxacin. Molecular docking analysis revealed the significant interaction of rutin, quercetin, gallic acid, and catechin with transcription regulator genes 1RO5, 4B2O, and 5OE3. All tested molecules followed drug-likeness rules except rutin. The MIC values of the tested compounds varied from 0.0625 to 0.5 mg/mL against clinical isolates. Significant antibiofilm activity was recorded in the case of catechin (73.5% ± 1.6% inhibition against B. paramycoides), cinnamic acid (80.9% ± 1.1% inhibition against P. aeruginosa), and vanillic acid and quercetin (65.5% ± 1.7% and 87.4% ± 1.4% inhibition, respectively, against B. chungangensis) at 0.25–0.125 mg/mL. None of the phenolic compounds presented antiquorum sensing activity. It was, therefore, concluded that polyphenolic compounds may have the potential to be used against oral bacterial biofilms, and further detailed mechanistic investigations should be performed.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"74 15","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analytical methods and experimental quality in studies targeting carbonyls in electronic cigarette aerosols","authors":"Roberto A Sussman, F. Sipala, Simone Ronsisvalle, S. Soulet","doi":"10.3389/fchem.2024.1433626","DOIUrl":"https://doi.org/10.3389/fchem.2024.1433626","url":null,"abstract":"We provide an extensive review of 14 studies (11 independent and three industry-funded) on emissions generated by Electronic Cigarettes (ECs), specifically focusing on the evaluation of carbonyls present in these emissions and emphasizing a meticulous evaluation of their analytical methods and experimental procedures. Since the presence of carbonyl by-products in EC aerosol is concerning, it is important to evaluate the reliability of emission studies quantifying these compounds by verifying their compliance with the following criteria of experimental quality: authors must 1) supply sufficient information on the devices and experimental procedures to allow for potentially reproducing or replicating the experiments, 2) use of appropriate puffing protocols that approach consumer usage as best as possible, 3) use of appropriate analytical methods and 4) usage of blank samples to avoid false positive detection. Outcomes were classified in terms of the fulfilment of these conditions as reliable in seven studies, partially reliable in five studies, and unreliable in two studies. However, only five studies used blank samples and six studies failed the reproducibility criterion. Carbonyl yields were far below their yields in tobacco smoke in all reproducible studies, even in the partially reliable ones, thus supporting the role of ECs (when properly tested and operated) as harm reduction products. This review highlights the necessity to evaluate the quality of laboratory standards in testing EC emissions to achieve an objective assessment of the risk profile of ECs.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"81 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Laser fragmentation of amorphous and crystalline selenium of various morphologies and assessment of their antioxidant and protection properties","authors":"A. Simakin, I. V. Baimler, Anastasia O. Dikovskaya, Dina V. Kazantseva, D. Yanykin, Valery V. Voronov, O. V. Uvarov, M. Astashev, R. M. Sarimov, Vladimir E. Ivanov, V.I. Bruskov, Valeriy A. Kozlov","doi":"10.3389/fchem.2024.1459477","DOIUrl":"https://doi.org/10.3389/fchem.2024.1459477","url":null,"abstract":"Introduction: The process of laser-induced breakdown of amorphous and crystalline selenium nanoparticles (Se NPs) of various shapes during nanosecond laser fragmentation of aqueous colloidal solutions of nanoparticles with different concentrations has been studied.Methods: The methods of studying the characteristics of plasma and acoustic oscillations induced by optical breakdown are applied. The methods of assessing the concentration of hydrogen peroxide and hydroxyl radicals, the amount of long-lived reactive species of protein and 8-oxoguanine are applied.Results: It has been established that in the process of laser fragmentation of selenium nanoparticles at a wavelength of 532 nm, corresponding to the maximum absorption of selenium, the highest probability of breakdown, the number of plasma flashes, their luminosity and the amplitude of acoustic signals are achieved at concentrations of the order of 109 NPs/mL. It has been shown that the use of selenium nanoparticles of various shapes and structures leads to a change in the photoacoustic signal during laser-induced breakdown. When crystalline selenium nanoparticles are irradiated, the intensity of the photoacoustic response during breakdown turns out to be greater (1.5 times for flash luminosity and 3 times for acoustics) than when amorphous particles are irradiated at the same concentration. It has been shown that selenium nanoparticles exhibit significant antioxidant properties. Selenium nanoparticles effectively prevent the formation of reactive oxygen species (ROS) during water radiolysis, eliminate radiation-induced long-lived reactive species of protein, and reduce the radiation-chemical yield of a key marker of oxidative DNA damage - 8-oxoguanine.Discussion: In general, the intensity of processes occurring during laser fragmentation of amorphous and crystalline selenium nanoparticles differs significantly. The antioxidant properties are more pronounced in amorphous selenium nanoparticles compared to crystalline selenium nanoparticles.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"24 26","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanism investigation of highly selective inhibitors toward phosphodiesterase 5 and 6 via the in vitro calculation and simulation","authors":"Lihang Qu, Kaijian Sun, Zhouyu Jiang, Ting Wang, Linlin Chen, Chunjian Shen, Ruidong Gu","doi":"10.3389/fchem.2024.1400886","DOIUrl":"https://doi.org/10.3389/fchem.2024.1400886","url":null,"abstract":"Introduction: In clinical practice, phosphodiesterase 5 (PDE5) inhibitors are commonly used to treat erectile dysfunction and pulmonary arterial hypertension. However, due to the high structural similarity between PDE5 and Phosphodiesterase 6 (PDE6), there is a risk that existing drugs will cause off-target effects on PDE6 resulting in visual disorders such as low visual acuity and color blindness. Previous research on the selectivity of PDE5 inhibitors focused on marketed drugs such as sildenafil and tadalafil.Methods: In this study, a highly selective PDE5 inhibitor, ligand3, was used as the subject, and molecular docking, molecular dynamics simulations, MM-GBSA, alanine scanning, and independent gradient model analysis were employed to investigate the biological mechanism underlying the selectivity of PDE5 inhibitors.Results and Discussion: The present work revealed that the binding mode of ligand3 to the PDE5A and PDE6C targets was distinctly different. Ligand3 exhibited stronger coulombic forces when binding to PDE5A, while showing stronger van der waals forces when binding to PDE6C. Ligand3 binds more deeply at the active site of PDE5A than at PDE6C, allowing its side chains to effectively bind to the critical TYR612, whereas in the case of the shallow binding to PDE6C, ligand3 lacks a similar effect. Mechanism investigations of highly selective inhibitors through computational simulation might provide an insight into potent treatment of drugs.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"25 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141927212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gram-scale photosynthesis of polyfunctionalized dihydro-2-oxypyrroles using 3DPAFIPN as a halogenated dicyanobenzene-based photosensitizer via a consecutive visible-light-induced electron transfer process","authors":"F. Mohamadpour, Ali Moahammad Amani","doi":"10.3389/fchem.2024.1407071","DOIUrl":"https://doi.org/10.3389/fchem.2024.1407071","url":null,"abstract":"Typically, organic dyes show lower excited state lifetimes, a key hindrance in the development of efficient photoredox processes. Due to their distinctive qualities and efficiency, a particular class of organic chromophores has drawn considerable interest from the scientific community. Thermally activated delayed fluorescence (TADF), is only seen in molecules with a minimal energy gap (usually less than 0.2 eV) between their lowest two excited states, i.e., singlet excited state (S1) and triplet excited state (T1), is a distinctive property of the molecules under study. Isophthalonitriles are a promising family of chromophores for use as organic photocatalysts because of the ease with which their redox potentials may be adjusted and the prolonged singlet excited states resulting from TADF.A sustainable process for the photosynthesis of polyfunctionalized dihydro-2-oxypyrroles has been developed using the Michael-Mannich cyclocondensation of amines, dialkyl acetylenedicarboxylates, and formaldehyde. The development of a green radical synthesis strategy for this family of chemicals is discussed in detail in the current work. This work used a novel halogenated dicyanobenzene-based photosensitizer was used as a photocatalyst. It was dissolved in ethanol, exposed to air at ambient temperature, and triggered by a blue light-emitting diode as a renewable energy source. This project’s main goal is to use a novel conveniently accessible, reasonably priced donor-acceptor (D-A) based on halogenated cyanoarene.When exposed to visible light, the 3DPAFIPN [2,4,6-tris(diphenylamino)-5-fluoroisophthalonitrile] photocatalyst, which is a thermally activated delayed fluorescence (TADF), can induce single-electron transfer (SET), providing a simple and green method that is highly effective, energy-efficient, and environmentally friendly. Also, we calculated the turnover number (TON) and turnover frequency (TOF) for polyfunctionalized dihydro-2-oxypyrroles. Gram-scale cyclization has also been shown to be a practical technique for use in industrial applications.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"93 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An exploration of the solution of direct methanol fuel cell cost effectiveness","authors":"Tengyi Wang, Zhiwei Luo, Changsheng Wang, Yang Li, Xi Chen, Yang Tang, Xinsheng Wang, Zhiquan Zhou","doi":"10.3389/fchem.2024.1434996","DOIUrl":"https://doi.org/10.3389/fchem.2024.1434996","url":null,"abstract":"The work in this paper incorporated printed circuit board (PCB) technology into micro-direct methanol fuel cells (µDMFCs) and conjectured and verified the performance degradation factors of PCB current collectors in µDMFCs by testing different designed configuration µDMFCs. The experiment results showed that all kinds of PCB coating can benefit from the porous stainless-steel plates covering to a great extent. At the end of 48 h discharging, µDMFCs with porous stainless-steel plates between MEA and PCB coating achieved higher performance than those of the direct contacting series. It can be inferred from various types of experimental data that because of stainless-steel porous plate isolating, the impact of corrosion on the surface of the PCB electrode plate was reduced to a certain extent. The corrosion of the electrode plate was slowed down in the µDMFC discharging as a result of the passivation behavior on the iron surface and a decrease in corrosion current. Consequently, the attenuation of the PCB performance was delayed. The conclusion of this work explores a practical direction to enhance the cost-effectiveness of fuel cells, promoting the large-scale application of DMFCs in the future.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"29 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Utilizing topological indices in QSPR modeling to identify non-cancer medications with potential anti-cancer properties: a promising strategy for drug repurposing","authors":"Shamaila Yousaf, Komal Shahzadi","doi":"10.3389/fchem.2024.1410882","DOIUrl":"https://doi.org/10.3389/fchem.2024.1410882","url":null,"abstract":"The exploration of non-cancer medications with potential anti-cancer activity offers a promising avenue for drug repurposing, accelerating the development of new oncological therapies. This study employs Quantitative Structure-Property Relationship (QSPR) modeling to identify and predict the anti-cancer efficacy of various non-cancer drugs, utilizing topological indices as key descriptors. Topological indices, which capture the molecular structure’s geometric and topological characteristics, provide critical insights into the pharmacological interactions relevant to anti-cancer activity. By analyzing a comprehensive dataset of non-cancer medications, this research establishes robust QSPR models that correlate topological indices with anti-cancer activity. The models demonstrate significant predictive power, highlighting several non-cancer drugs with potential anti-cancer properties. Further, we will use linear, quadratic and logarithmic regression to understand the structures of anti-cancer drugs and strengthen our ability to manipulate the molecular structures. The findings underscore the utility of topological indices in drug repurposing strategies and pave the way for further experimental validation and clinical trials. This integrative approach enhances our understanding of drug action mechanisms and offers a cost-effective strategy for expanding the repertoire of anti-cancer agents.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"13 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Screening factors to affect ultrasound-assisted extraction of (poly)phenols from date palm seeds","authors":"R. Lucas‐González, M. Viuda‐Martos, José A. Pérez-Álvarez, J. Fernández‐López","doi":"10.3389/fchem.2024.1409393","DOIUrl":"https://doi.org/10.3389/fchem.2024.1409393","url":null,"abstract":"The aim of the current work was to compare the (poly)phenol profile (free, soluble-conjugate, and insoluble-bound) and antioxidant activity of date palm seed flour using different extraction methods (conventional vs. ultrasound-assisted extraction [UAE]) and to determine the most critical variables in the extraction of (poly)phenols through UAE using the Plackett–Burman design experiment. Using the Plackett–Burman design, seven factors, namely, ethanol concentration, liquid:solid ratio (mL/g), sonotrode, amplitude (%), extraction time, extractant pH, and extraction cycle, were studied. After the factors were studied using conventional extraction methods, 23 compounds were quantified, with protocatechuic acid and catechin being the predominant (poly)phenols. Furthermore, the distribution of (poly)phenols within the cell varied, with glycosylated quercetins and caffeoyl shikimic acids predominantly found in free forms. Ultrasound-assisted extraction demonstrated efficiency in extracting free and soluble-conjugate (poly)phenols. However, it showed limitations in extracting insoluble-bound (poly)phenols. Nevertheless, similar amounts of total (poly)phenols were shown after conventional extraction and UAE, that is, 259.69 ± 43.54 and 189.00 ± 3.08 mg/100 g date seed flour, respectively. The Plackett–Burman design revealed the liquid–solid ratio as a crucial factor affecting (poly)phenol extraction, with higher ratios yielding better results. The sonotrode choice also influenced the extraction efficiency, highlighting that the sonotrode with a smaller diameter but higher displacement amplitude showed the best polyphenol recovery and antioxidant activity values. The nature of (poly)phenols influenced the studied extraction variables differently, emphasizing the complexity of the extraction process. In this line, pure water was sufficient to extract flavan-3-ols after UAE, whereas ethanol was a crucial factor in extracting quercetin. These findings underscore the importance of optimizing extraction methods for maximizing (poly)phenol recovery from date palm seed flour for various applications in food and pharmacology industries.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"90 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141642797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, characterization, and anti-cancer potential of novel p53-mediated Mdm2 and Pirh2 modulators: an integrated In silico and In vitro approach","authors":"Sarfaraj Niazi, C. P. Kavana, H. K. Aishwarya, Chandan Dharmashekar, Anisha Jain, T. A. Wani, C. Shivamallu, M. Purohit, Shiva Prasad Kollur","doi":"10.3389/fchem.2024.1366370","DOIUrl":"https://doi.org/10.3389/fchem.2024.1366370","url":null,"abstract":"Introduction: Leukemia is a global health concern that requires alternative treatments due to the limitations of the FDA-approved drugs. Our focus is on p53, a crucial tumor suppressor that regulates cell division. It appears possible to stabilize p53 without causing damage to DNA by investigating dual-acting inhibitors that target both ligases. The paper aims to identify small molecule modulators of Mdm2 and Pirh2 by using 3D structural models of p53 residues and to further carry out the synthesis and evaluation of hit candidates for anti-cancer potency by in vitro and in silico studies.Methods: We synthesized structural analogues of MMs02943764 and MMs03738126 using a 4,5-(substituted) 1,2,4-triazole-3-thiols with 2-chloro N-phenylacetamide in acetone with derivatives of PAA and PCA were followed. Cytotoxicity assays, including MTT, Trypan Blue Exclusion, and MTS assays, were performed on cancer cell lines. Anti-proliferation activity was evaluated using K562 cells. Cell cycle analysis and protein expression studies of p53, Mdm2, and Pirh2 were conducted using flow cytometry.Results: As for results obtained from our previous studies MMs02943764, and MMs03738126 were selected among the best-fit hit molecules whose structural analogues were further subjected to molecular docking and dynamic simulation. Synthesized compounds exhibited potent anti-proliferative effects, with PAC showing significant cytotoxicity against leukemia cells. PAC induced cell cycle arrest and modulated p53, Mdm2, and Pirh2 protein expressions in K562 cells. Molecular docking revealed strong binding affinity of PAC to p53 protein, further confirmed by molecular dynamics simulation.Discussion: The study presents novel anticancer compounds targeting the p53 ubiquitination pathway, exemplified by PAC. Future perspectives involve further optimization and preclinical studies to validate PAC’s potential as an effective anticancer therapy.","PeriodicalId":507928,"journal":{"name":"Frontiers in Chemistry","volume":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141644222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}