Open Chemistry最新文献

{"title":"Anti-OTC antibody-conjugated fluorescent magnetic/silica and fluorescent hybrid silica nanoparticles for oxytetracycline detection","authors":"Viswanathan Kaliyaperumal, Fatimah Oleyan Al-Otibi, Ruth Sophila John, Raedah Ibrahim Alharbi, Dhinakar Raj Gopal","doi":"10.1515/chem-2024-0066","DOIUrl":"https://doi.org/10.1515/chem-2024-0066","url":null,"abstract":"This study presents two alternative fluorescent nanoparticle-based oxytetracycline (OTC) detection methods in milk samples. Rhodamine 6G-coated fluorescent hybrid silica nanoparticles and fluorescent magnetic/silica nanoparticles functionalized with anti-OTC antibodies were used in this test. The sandwich test format was utilized to compare anti-OTC antibody-conjugated fluorescent magnetic/silica nanoparticles with OTC/OTC antibody-conjugated fluorescent hybrid silica nanoparticles in an Eppendorf tube with magnetic separators. The magnetic separator helps to quickly retain all of the OTC captured by fluorescent magnetic core–shell nanoparticles in the milk sample. As a result, the assay time was dramatically shortened. The obtained linear range was 1.34 × 10<jats:sup>−6</jats:sup> to 2.10 × 10<jats:sup>−8</jats:sup> (M) (<jats:italic>R</jats:italic> <jats:sup>2</jats:sup> = 0.9954), the detection limit was 4.76 ng/mL, and the total assay time was 90 min. This approach was used to determine the OTC concentration in milk samples, and the maximum percentage (%) of interference was less than 3.0%, with a recovery rate of greater than 97.0%. This approach offers a high potential for residue detection in milk samples. With a total analysis period of less than 90 min, this approach provided the best way to determine the capture and detector nanoparticles’ response.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"26 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141744836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of copper nanoparticles green-synthesized using Ocimum basilicum against Pseudomonas aeruginosa in mice lung infection model","authors":"Wei Wang, Liping Liu, Zhiying Han","doi":"10.1515/chem-2024-0062","DOIUrl":"https://doi.org/10.1515/chem-2024-0062","url":null,"abstract":"The frequency of lung infection induced by multi-drug resistant strains of <jats:italic>Pseudomonas aeruginosa</jats:italic> has significantly risen, primarily due to the inadequate effectiveness of powerful chemotherapeutic methods. This study demonstrates that the <jats:italic>Ocimum basilicum</jats:italic> aqueous extract and copper nanoparticles (CuNPs) exhibited significant antioxidant and anti-infectious properties under <jats:italic>in vivo</jats:italic> conditions. To analyze the characteristics of the CuNPs synthesized from the reaction between copper nitrate solution and the aqueous <jats:italic>O. basilicum</jats:italic> extract, various techniques such as energy dispersive X-ray analysis, field emission scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction analysis, and transmission electron microscopy were employed. The <jats:italic>in vivo</jats:italic> study encompasses the assessment of <jats:italic>P. aeruginosa</jats:italic> lethal dose in mice and the disease manifestation analysis, which comprises reduction in body weight, hypothermia, bacteremia, and other parameters, over a 48 h infection period. The infected mice exhibited a notable decrease in body temperature, measuring at 25°C after 48 h, compared to the initial temperature of 39°C. Additionally, a 30% reduction in weight was seen at the conclusion of the study. To assess the effectiveness of CuNPs on lung infection caused by the calculated lethal dose and bacteremia, histopathology analysis was employed. The bacterial load in the CuNPs group was determined to be 0.5 Log10CFU/mL on Day 8, indicating a notable decrease from the initial measurement of 1.5 Log10CFU/mL on Day 1. The histopathological findings revealed a widespread and sporadic buildup of alveolar space inflammatory cells, with infiltrates observed throughout all lung sections in infected mice. Enhanced lung histology was observed in the group of animal treated with reduced exudates noted at 200 µg/kg. CuNPs demonstrated inhibitory effects on the growth of <jats:italic>P. aeruginosa</jats:italic> at 8 µg/mL, while at 16 µg/mL, they effectively eradicated <jats:italic>P. aeruginosa</jats:italic>. The research unequivocally demonstrates the efficacy of CuNPs extract in combating lung infections induced by <jats:italic>P. aeruginosa</jats:italic> at 200 µg/kg. The recent survey aims to further explore the biomedical characteristics of these CuNPs in order to develop a powerful treatment against this dangerous pathogen.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"29 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141717546","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of nanoparticles on the activity and resistance genes of anaerobic digestion enzymes in livestock and poultry manure containing the antibiotic tetracycline","authors":"Xiaofei Zhen, Ruonan Jiao, Han Zhan, Wenbing Wu, Ke Li, Lei Feng, Tie Du","doi":"10.1515/chem-2024-0060","DOIUrl":"https://doi.org/10.1515/chem-2024-0060","url":null,"abstract":"Taking chicken manure containing antibiotic oxytetracycline (OTC) as the research object, nano-Fe<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> with a concentration of 300 mg/kg TS and nano-C<jats:sub>60</jats:sub> with a concentration of 100 mg/kg TS as carriers were used for a 55-day sequential batch mesophilic anaerobic digestion experiment. The gas production performance, chemical parameters, antibiotic content, enzyme concentration, and resistance gene changes during anaerobic digestion were analyzed to clarify the effect of nanoparticles on anaerobic systems containing antibiotic chicken manure and provide a reliable basis for pollution reduction capacity of livestock and poultry manure. The results showed that (1) adding nano-Fe<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> and nano-C<jats:sub>60</jats:sub> promoted anaerobic gas production in chicken manure with different concentrations of OTC. The cumulative gas production from days 1 to 10 was 2,234(T5) &gt; 2,163(T4) &gt; 1,445(T2) &gt; 1,289(T3) &gt; 1,220(T1) &gt; 1,216(CK) mL. The cumulative gas production of T4 and T5 increased by 77.29 and 83.11%, respectively. The final cumulative gas production for each group was 3,712(CK), 3,993(T1), 4,344(T2), 4,447(T3), 4,671(T4), and 4,849(T5) mL. The final OTC residue concentrations were 15.25, 20.40, 56.56, 17.67, and 16.89 μg/L, with degradation rates of 98.31, 98.80, 98.29, 99.07, and 99.11% respectively; (2) antibiotic OTC increased the activities of dehydrogenase, amylase, protease, and urease, while adding nanoparticles increased the activities of dehydrogenase and amylase, with no significant impact on cellulase, urease, and protease activities; (3) antibiotic resistance gene (ARGs) of various types were found in groups T2, T4, and T5, with the multidrug resistance gene (ARGs)-Multidrug accounting for a high proportion of 33.54, 35.63, and 37.43%, respectively, while the proportions of the other four types MLS, tetracycline, glycopeptide, and peptide ranged from 8.18 to 12.98%.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"58 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141611663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Performance repair of building materials using alumina and silica composite nanomaterials with electrodynamic properties","authors":"Dingyu Ni, Shengliang Lu, Feng Cai","doi":"10.1515/chem-2024-0052","DOIUrl":"https://doi.org/10.1515/chem-2024-0052","url":null,"abstract":"In recent years, the service life of building materials has become the focus of attention. Among them, the service life of concrete and steel bars is particularly affected by the corrosion of external ions (such as Cl<jats:sup>−</jats:sup>) in the environment. To solve this problem, a new type of composite nanocolloid was prepared through a controllable preparation method. The composite nanocolloid is prepared from aluminum chloride sol and silica sol as raw materials. The prepared colloidal particles have a particle size distribution between 10.5 and 17.5 nm, exhibiting excellent stability and dispersibility. In order to verify the improvement effect of the composite nanocolloid on the properties of building materials, the influence of it on the porosity of concrete and the anti-corrosion performance of steel bars was experimentally studied. The results indicate that the moisture absorption and dehumidification speed of concrete treated with composite nano colloids is slower, and the pore size distribution is mainly concentrated in 100–1,000 nm, indicating that the colloids can effectively optimize the pore structure of concrete. In addition, the processed steel plate samples showed high AC impedance values and low corrosion current logarithmic values in electrochemical testing, indicating that composite nanocolloids have a significant protective effect on the corrosion of steel bars, which can effectively improve the performance of building materials and extend their service life.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"18 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141569194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating the adsorption mechanism of zinc chloride-modified porous carbon for sulfadiazine removal from water","authors":"Jiaqi Wang, Lulu Zhang, Tingting Cao, Haiou Zhang, Yingying Sun, Yingguo Wang, Chenxi Yang, Yantao Hu","doi":"10.1515/chem-2024-0065","DOIUrl":"https://doi.org/10.1515/chem-2024-0065","url":null,"abstract":"Sulfadiazine (SDZ) is a commonly used antibiotic in medicine, aquaculture, and animal husbandry. However, its misuse has resulted in its release into soil and water environments, posing a gradual threat to the environment and human health. In this study, cotton pulp, poplar sawdust, and corn stover were chosen as raw materials. Zinc chloride (ZnCl<jats:sub>2)</jats:sub> was used as a modifier to prepare modified porous carbon through pyrolysis at different carbonization temperatures (400 and 800°C). The objective was to investigate the adsorption effect and mechanism of modified porous carbon on SDZ in aqueous environments, as well as the effect of different biomass fractions of the carbon source on the adsorption effect. The physical and chemical properties of the modified porous carbon were characterized by various means of characterization, and the results showed that the high temperature and modification effects made the adsorbent material possess a larger specific surface area and richer pore structure, higher aromaticity, higher degree of graphitization, etc., which would be beneficial for the adsorption of SDZ. Among them, CCPZ800 showed the highest saturation adsorption of SDZ, <jats:italic>Q</jats:italic> <jats:sub>max</jats:sub> = 425.45 mg/g. The adsorption experiments were carried out by changing the initial conditions and fitted with kinetic and isothermal adsorption to further explain the adsorption mechanism of modified porous carbon on SDZ in conjunction with the adsorption of SDZ by hydrothermal carbon materials. The results showed that the adsorption of modified porous carbon on SDZ conformed to the quasi-secondary kinetic and Freundlich isothermal adsorption models. Adsorption mechanism of SDZ on modified porous carbon followed a multimolecular layer adsorption, with chemical adsorption being the dominant process. Both physical adsorption and chemical adsorption occurred simultaneously, with the main adsorption mechanism being π–π conjugation. In addition, compositional distribution of biomass from different carbon sources results in variations in pyrolysis mode and pyrolysis products, which in turn affect adsorption. By analyzing the effect of variability in the composition of biomass on the adsorption effect of SDZ, it can be concluded that higher cellulose content in the carbon source leads to a better adsorption effect of SDZ. The study showcases the effectiveness of ZnCl<jats:sub>2</jats:sub>-modified porous carbon in removing SDZ from water, offering insights into the selection of raw materials for this adsorbent preparation.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"69 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141569193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of phytochemical compound and antipyretic activity of Chenopodium ambrosioides L. fractions","authors":"Soufiane Drioua, Otman El-Guourrami, Mouna Ameggouz, Fatima Zahra Benkhouili, Amine Assouguem, Mohammed Kara, Omkulthom Al Kamaly, Anwar M. Alnakhli, Abdessamad Ait Benlabchir, Hanane Benzeid, Anass Doukkali","doi":"10.1515/chem-2024-0055","DOIUrl":"https://doi.org/10.1515/chem-2024-0055","url":null,"abstract":"This study investigates the chemical composition and potential medicinal properties of different fractions of <jats:italic>Chenopodium ambrosioides</jats:italic> using mass spectrometry. <jats:italic>C. ambrosioides</jats:italic>, commonly known as epazote, has been traditionally used in folk medicine for its purported health benefits. However, there is a lack of comprehensive understanding regarding its bioactive compounds and their physiological effects. Our study aims to fill this gap by analyzing the chemical constituents of three fractions of <jats:italic>C. ambrosioides –</jats:italic> CHF, BF, and AF – and assessing their antioxidant and antipyretic properties. The results reveal a diverse array of bioactive compounds in each fraction, including protocatechuic acid, vanillin, syringaldehyde, flavonoids, and phenolic acids, which are known for their pharmacological activities. Notably, the CHF fraction exhibits compounds linked to antioxidant effects, suggesting potential therapeutic applications in managing oxidative stress-related disorders. Furthermore, the AF and BF fractions also contain compounds with antioxidant properties, emphasizing the plant’s potential health benefits. In addition to chemical analysis, the study evaluates the antipyretic activity of these fractions using a murine model. Significant reductions in rectal temperatures are observed in groups treated with FB and FA fractions, indicating a potential role in modulating body temperature. Conversely, moderate effects are noted in the FCH and ethyl acetate fraction (EAF) groups, suggesting a milder response within safe limits. These findings underscore the importance of further mechanistic studies to elucidate the precise mechanisms underlying the observed effects and ensure the safe utilization of <jats:italic>C. ambrosioides</jats:italic> fractions in medicinal applications. By bridging the gap between traditional knowledge and scientific evidence, this study contributes to advancing our understanding of the therapeutic potential of <jats:italic>C. ambrosioides</jats:italic> and lays the groundwork for future research in this field.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"15 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141569195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ameliorative effects of thistle and thyme honeys on cyclophosphamide-induced toxicity in mice","authors":"Houssam Lakhmili, Ahmed Khadra, Karima Warda, Abdelilah El-Abbassi, Laila El-Bouzidi, Abderrahman Boukhira, Abdulhakeem S. Alamri, Charis M. Galanakis","doi":"10.1515/chem-2024-0056","DOIUrl":"https://doi.org/10.1515/chem-2024-0056","url":null,"abstract":"Cyclophosphamide (CP) is a potent anticancer agent widely used to treat various malignancies and autoimmune diseases after organ transplantation. However, its therapeutic benefits are often accompanied by severe toxicity, primarily attributable to oxidative stress. In contrast, Moroccan honey, including varieties, such as thyme and thistle, is known for its multifaceted medicinal properties, including potent antioxidant activity. This study sought to investigate the protective potential of Moroccan honey against CP-induced genotoxic and cytotoxic effects in mouse bone marrow cells. The results revealed a significant increase in genotoxicity and cytotoxicity following CP administration (20 mg/kg), as evidenced by elevated micronuclei frequency and a reduced ratio of polychromatic to normochromatic erythrocytes. However, pretreatment with Moroccan honey (1 g/kg) for a duration of 6 days effectively attenuated these adverse effects. Furthermore, biochemical analysis demonstrated that mice receiving honey exhibited notable improvements in liver function, as indicated by decreased levels of alanine aminotransferase, aspartate aminotransferase, and uric acid. Histological examination revealed reduced hepatic damage characterized by diminished steatosis, apoptosis, necrosis, and inflammatory cell infiltration. These findings underscore the potential of thyme and thistle honeys, as a promising adjunctive therapy to mitigate the deleterious effects associated with CP treatment, offering potential applications in complementary chemotherapeutic strategies.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"72 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of antioxidant-enriched Moringa oil-based edible oleogel","authors":"Nazia Yaqoob, Saima Rehman, Nusrat Shafiq, Muhammad Mohsin, Aleena Akbar, Samir Ibenmoussa, Gezahign Fentahun Wondmie, Yousef A. Bin Jardan, Mohammed Bourhia","doi":"10.1515/chem-2024-0038","DOIUrl":"https://doi.org/10.1515/chem-2024-0038","url":null,"abstract":"This study aims to formulate and optimize <jats:italic>Moringa oleifera</jats:italic> (<jats:italic>Moringa</jats:italic>) oil oleogels using pectin (PC) and chitosan (CS) as gelling agents. These include monogelator oleogels, utilizing either PC or CS as a single gelling agent, and binary gelator oleogels, incorporating a combination of both PC and CS. Among the binary gelator oleogel compositions, the most stable oleogel OPCCS2 was further studied with the addition of antioxidants. The important antioxidant compounds of gallic acid equivalents (GAEs)/<jats:italic>Moringa</jats:italic> antioxidant extracts (MAEs) were quantified by the use of various assays. The oil-binding capacity (OBC) of the most stable oleogel MCPC1.5% was 99.94 ± 0.05. The lower peroxide value of antioxidant-rich oleogels at 1.5% concentration of GAEs (4.34 ± 0.025) and MAEs (4.32 ± 0.03) suggested its richness of phenols to retard the lipid peroxidation of oil. The opaque appearances of the formulations were studied via polarizing light microscopy. The molecular interaction study through FTIR analysis revealed the hydrogen bond interactions between the carboxyl groups of fatty acids and hydroxyl groups of polysaccharide chains. The differential scanning calorimeter analysis further confirmed the presence of strong interactions between polysaccharide chains and the oil phase. These findings indicate that the optimized oleogel formulations have the potential for imminent advances by exhibiting improved texture, biocompatibility, enhanced OBC, and stability.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"87 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Determination of heavy elements in agricultural regions, Saudi Arabia","authors":"Maha Abdallah Alnuwaiser","doi":"10.1515/chem-2024-0043","DOIUrl":"https://doi.org/10.1515/chem-2024-0043","url":null,"abstract":"This study utilized an inductively coupled plasma emission spectrometer (model ICPE-9000) to determine the concentrations of Mo, Hg, Cd, Be, Co, V, Se, Ti, As, Cr, Zn, Mn, Cu, Fe, Ni, and Pb elements in the soil samples, and estimate its ratio compared to the standard global percentages. Several indices were employed, including enrichment factors, pollution load index, and accumulation index. The concentration of heavy metals in the soil samples was below the average concentration found in the soil. However, there were exceptions for five minerals, Cd, Mo, As, Se, and Hg, which had concentrations exceeding the average. The potential contamination or elevated levels of these heavy elements in soil could have implications for plant growth and environmental quality. In the soil, the pH levels were from 5.1 to 6.4, with an average pH of 5.8, and electrical conductivity ranged from 2.14 to 7.89 µS/m. The highest total dissolved solids found in the Qassim region were 1,710 mg/L, and lower values were observed in the Medina region. Furthermore, this study noted a high concentration of Cl<jats:sup>–</jats:sup> anions, with the highest concentration of 283.9 mg/L in the soil of the Qassim region, indicating the presence of chloride ions in the soil. This study will provide great benefits to the agricultural community in Saudi Arabia regarding the metals and behavior of the soils concerning the crops.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"150 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504946","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Deciphering the influenza neuraminidase inhibitory potential of naturally occurring biflavonoids: An in silico approach","authors":"Kolade O. Faloye, Shaban Ahmad, Olubunmi T. Oyasowo, Esther O. Shalom, Nagmi Bano, Esther A. Olanudun, Tawakalit O. Kelani, Habeeb E. Aliyu, Khalid Raza, Boluwaji I. Makinde, Abdullah R. Alanzi","doi":"10.1515/chem-2024-0053","DOIUrl":"https://doi.org/10.1515/chem-2024-0053","url":null,"abstract":"Influenza infection poses a significant threat to the existence of humans and animals. Its inhibition by secondary metabolites may proffer a lasting solution to its resistance to available synthetic therapeutic agents. In this study, we investigated the influenza neuraminidase (NA) inhibitory potential of naturally occurring C–O–C biflavonoids using integrated computational approaches. The molecular docking method was employed to identify biflavonoids with high binding affinities, and molecular dynamics simulation was performed for 100 ns to examine the stability, binding mode, and interactions elicited by the hit molecules in influenza NA-binding pocket. The bioavailability and pharmacokinetic properties of the hit biflavonoids were examined using swissADME. The molecular docking studies identified lophirone L, delicaflavone, lanaroflavone, pulvinatabiflavone, and ochnaflavone as the hit molecules with the binding affinity of −9.9 to −9.3 kcal/mol. The root means square deviation and root mean square fluctuation plots obtained from the molecular dynamics simulation showed that the selected biflavonoids were reasonably stable at the enzyme’s binding pocket. The ADMET studies showed that the top-ranked biflavonoids exhibit good pharmacokinetic and bioavailability properties. Furthermore, the density functional theory studies showed that the selected hit secondary metabolite possesses good pharmacological properties. Thus, the inhibitory activities of these compounds on viral neuraminidase could be helpful in the management of influenza infections.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"14 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}