Open Chemistry最新文献

{"title":"Treatment of gestational diabetes by Acroptilon repens leaf aqueous extract green-formulated iron nanoparticles in rats","authors":"Caixia Yang, Zhiying Song","doi":"10.1515/chem-2024-0073","DOIUrl":"https://doi.org/10.1515/chem-2024-0073","url":null,"abstract":"In recent years, researchers have been utilizing nanotechnology more and more to study diabetic complications, with a particular emphasis on prevention and treatment. In this investigation, we analyzed the effects of <jats:italic>Acroptilon repens</jats:italic> extract on iron nanoparticles (FeNPs), which demonstrated significant anti-diabetic characteristics both in living organisms and in laboratory settings. To assess the effectiveness of the FeNPs produced through the interaction of iron salt solutions stabilized by <jats:italic>A. repens</jats:italic> extract, we utilized a range of methodologies. The FeNPs were manufactured in a spherical shape, ranging in size from 10 to 60 nm. During the <jats:italic>in vivo</jats:italic> experiment, gestational diabetes was induced through streptozotocin (STZ) intraperitoneal injection. The animals were then categorized into four groups: FeNPs-60 μg/kg group, FeNPs-120 μg/kg group, normal pregnancy group, and gestational diabetes mellitus group (<jats:italic>n</jats:italic> = 10). FeNPs were administered intragastrically for 25 days. On the final day, the levels of ALP, AST, ALT, and blood glucose in the serum samples were assessed. Following tissue processing, 5 μm liver sections were prepared and the overall volume of the hepatic arteries, bile ducts, central vein, portal vein, sinusoids, hepatocytes, and liver, were approximated. FeNPs have the potential to reduce the elevated levels of ALP and AST enzymes. In gestational diabetes rats, the administration of FeNPs lead to a decrease in blood glucose levels. The administration of STZ significantly increased the volume of sinusoids and hepatocytes. However, after the treatment with a high dose of FeNPs, there was a notable decrease in their volume. In contrast, the volume of the bile ducts and portal vein remained unchanged in the experimental groups. Nevertheless, the volume of the hepatic arteries and central vein exhibited changes due to the presence of FeNPs. The current study showcases the hepatoprotective and anti-diabetic characteristics of FeNPs, providing a potential option as a supplement to prevent gestational diabetes mellitus while also offering hepatoprotective benefits.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"5 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142225574","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":"Stimulus-responsive MOF–hydrogel composites: Classification, preparation, characterization, and their advancement in medical treatments","authors":"Jia En Toh, Choy Sin Lee, Wei Huei Lim, Mallikarjuna Rao Pichika, Bing Wei Chua","doi":"10.1515/chem-2024-0061","DOIUrl":"https://doi.org/10.1515/chem-2024-0061","url":null,"abstract":"Metal–organic frameworks (MOFs) have attracted chemical and material research interests in recent years due to their incredibly prominent properties and unique structures. Although MOFs have many unique characteristics, including tunable pore structures and functionality, their application performances are hindered by their powdered crystalline state, intrinsic fragility, poor processability, and stability. Recent studies have shown that the incorporation of MOFs into hydrogel outperforms the MOFs in their crystalline state. This article presents the current development of stimulus-responsive MOF–hydrogel composites in terms of synthesis of MOF and preparation of MOF–hydrogel, characterization, and advancement of stimulus-responsive MOF–hydrogel composite in drug delivery and wound management. The article also discusses prospective study directions, delineating potential avenues for further exploration and innovation in this dynamic field.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"134 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142225573","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":"Development of AMBER-compliant transferable force field parameters for polytetrafluoroethylene","authors":"Orhan Kaya, Alparslan Oztekin, Edmund B. Webb","doi":"10.1515/chem-2024-0072","DOIUrl":"https://doi.org/10.1515/chem-2024-0072","url":null,"abstract":"New transferable parameters for polytetrafluoroethylene (PTFE) compatible with the Assisted Model Building with Energy Refinement (AMBER) force field were developed by including many conformational states to improve accuracy. The Austin–Frisch–Petersson functional with dispersion hybrid density functional theory, advantageous for treating dispersion, was used to obtain quantum mechanical reference data. The restrained electrostatic potential method was used to compute the partial charges. The bonds, angles, and dihedral parameters were obtained via Paramfit software fitted to quantum mechanical data. The optimization of van der Waals parameters was obtained in the condensed phase through molecular dynamics simulations and the simplex method. These parameters were transferred to various molecular weights of PTFE assembly systems to calculate the density, radial distribution functions, power spectrum, and specific heat capacity. The highest percent error in density was 1.4% for the modeled PTFE ensembles. The calculated vibrational spectrum peaks closely matched experimental peaks with a maximum wavenumber deviation of 19 cm⁻¹. The highest percent error to specific heat capacity was 5%. These results represent a significant improvement over pre-existing potentials in the literature and provide parameters that can be used to model PTFE in many existing simulation codes.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"127 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931518","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":"Biosynthesis of Ag/Cu nanocomposite mediated by Curcuma longa: Evaluation of its antibacterial properties against oral pathogens","authors":"Huanfang Yan, Li Wang, Yanfei Mu","doi":"10.1515/chem-2024-0059","DOIUrl":"https://doi.org/10.1515/chem-2024-0059","url":null,"abstract":"<jats:italic>Curcuma longa</jats:italic> is a popular plant around the world with various applications in food and medicinal aspects. An investigation has been conducted on the formulation of Ag/Cu nanocomposite by <jats:italic>C. longa</jats:italic> as a natural stabilizing agent, without the use of any toxic or harmful reagents. This bio-inspired approach is focused on applicative, facile, and green chemical research. The study also explored the potential of Ag/Cu nanocomposite to prevent dental bacteria growth and prevent adherence <jats:italic>in vitro</jats:italic>. The biomediated Ag/Cu@ turmeric NCs were characterized by advanced physicochemical techniques. The FE-SEM imaging has established that Ag/Cu@ turmeric has a semi-spherical shape (60.92 nm). The crystallinity of nanocomposite has been confirmed by the XRD technique. Subsequently, the biological activity of the Ag/Cu nanocomposite functionalized with biomolecules was examined. The concentration of 1,000 µg/mL showed the most effective minimum inhibitory concentrations (MICs) against <jats:italic>Porphyromonas gingivalis</jats:italic> and <jats:italic>Streptococcus mutans</jats:italic> (MIC = 16 µg/mL) during the investigation. The addition of Ag/Cu nanocomposite (MIC = 32 µg/mL) significantly hindered the <jats:italic>S. mutans in vitro</jats:italic> adherence. According to the findings of this research, Ag/Cu nanocomposite could potentially serve as an effective oral hygiene agent for managing periodontopathic and dental caries conditions.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"128 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931519","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":"Development and validation of a stability indicating UPLC-DAD method coupled with MS-TQD for ramipril and thymoquinone in bioactive SNEDDS with in silico toxicity analysis of ramipril degradation products","authors":"Ehab M. Elzayat, Abdelrahman Y. Sherif, Ahmad Abdul-Wahhab Shahba, Mohsin Kazi, Mohammed Alyahya, Hany W. Darwish","doi":"10.1515/chem-2024-0070","DOIUrl":"https://doi.org/10.1515/chem-2024-0070","url":null,"abstract":"The identification of degradation products of therapeutic molecules in pharmaceutical formulations has gained significant attention due to their potential impact on patient safety. Ramipril (RP), an antihypertensive agent, was incorporated into a self-nanoemulsifying drug delivery system (SNEDDS), which greatly enhanced its bioavailability. However, none of the previous studies have investigated the toxicological effects of these degradation products that may form during storage. Moreover, a bioactive SNEDDS containing black cumin oil (BCO) and its bioactive ingredient, thymoquinone (TQ), was used to further enhance the therapeutic activity of RP. To assess the stability of the proposed formulation, a validated ultrahigh-performance liquid chromatography (UPLC) method was developed to simultaneously measure the concentrations of RP and TQ. The formulation was subjected to accelerated stress conditions to facilitate drug degradation. The resulting degradation products were analyzed using mass spectroscopy (MS) to determine their molecular mass, and their chemical structures were <jats:italic>in silico</jats:italic> predicted using Zeneth Nexus software, while their toxicity was assessed using <jats:italic>in silico</jats:italic> Derek Nexus software. RP and TQ, along with their degradation products, were separated using an HSS T3 column at a flow rate of 0.25 mL/min. The detection wavelengths for RP and TQ were 210 and 254 nm, respectively. The developed UPLC method exhibited acceptable linearity for both RP and TQ, with correlation coefficient (<jats:italic>r</jats:italic> <jats:sup>2</jats:sup>) values exceeding 0.9995 and 0.9998, respectively. The method provided accurate, precise, and high-resolution analysis of both drugs and their degradation products within a short run time of less than 3.2 min. The toxicity and mutagenicity of two alkaline degradation products of RP were predicted using <jats:italic>in silico</jats:italic> software Derek Nexus (version 6.3). Several toxicity endpoints, including chromosomal damage, skin sensitization, and hepatotoxicity, were predicted. Overall, the developed method can be used to evaluate the stability and integrity of RP and TQ during the development of the proposed antihypertensive formulation.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"75 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141881365","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":"LncRNA MIR17HG alleviates heart failure via targeting MIR17HG/miR-153-3p/SIRT1 axis in in vitro model","authors":"Shuai Sun, Jianxin Weng, Yun Chen, Tingting Zheng, Yan Li, Jianfei Zhu, Yanjun Chen","doi":"10.1515/chem-2023-0146","DOIUrl":"https://doi.org/10.1515/chem-2023-0146","url":null,"abstract":"Heart failure (HF) is a syndrome of symptoms and signs caused by cardiac insufficiency and have become a serious global health problem. The aim of this study is to clarify the role and mechanism failure of MIR17HG. We established the <jats:italic>in vitro</jats:italic> HF model by using H<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>-treated AC-16 and HCM cells, and the reactive oxygen species (ROS) level and natriuretic peptide precursor B (NPPB) expression were also detected. The RNA expression of MIR17HG, miR-153-3p, SIRT1, and NPPB were detected by quantitative reverse transcription PCR while the SIRT1 and NPPB expression were detected by western blot. The binding relationship among MIR17HG, miR-153-3p, and SIRT1 were assessed by dual-luciferase reporter assay and RNA binding protein immunoprecipitation assay. Then, MIR17HG and SIRT1 were overexpressed by lentivirus transfection, and the influence of MIR17HG and SIRT1 on H<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>-induced apoptosis mediated by p53 were evaluated. The results show that MIR17HG and SIRT1 were significantly downregulated, while miR-153-3p was significantly upregulated in HF model. Overexpression of MIR17HG reduced miR-153-3p and alleviated HF, while knockdown of SIRT1 weakened the effects of MIR17HG, suggesting that SIRT1 was the direct target of MIR17HG/miR-153-3p axis. MIR17HG is significantly downregulated in HF model. Our research shows that MIR17HG protects cardiomyocytes from ROS-induced damage via the MIR17HG/miR-153-3p/SIRT1 axis, suggesting that MIR17HG and SIRT1 are potential therapeutic targets in HF.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"139 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783151","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":"Analysis of bioactive compounds present in Boerhavia elegans seeds by GC-MS","authors":"Tahreer M. ALRaddadi, Saleh O. Bahaffi, Lateefa A. Alkhateeb, Mohammad W. Sadaka","doi":"10.1515/chem-2024-0068","DOIUrl":"https://doi.org/10.1515/chem-2024-0068","url":null,"abstract":"<jats:italic>Boerhavia elegans</jats:italic> L. (Nyctaginaceae) is a tropical plant widely distributed in the eastern part of Yemen, Oman, and many other countries. <jats:italic>B. elegans</jats:italic> is used in traditional medicine to treat inflammation, anemia, and urinary tract disorders. The seeds, called Alhydawan, are used as food additives to prepare porridge, one of the most popular foods in Yemen. The present study aims to analyze the bioactive constituents of the methanolic extract of <jats:italic>B. elegans</jats:italic> seeds after fractionation on silica gel column chromatography. The methanolic extract was subjected to column chromatography and eluted with a hexane and hexane diethyl ether mixture of different compositions. The eluted fractions were tested with thin-layer chromatography. The gas chromatography-mass spectrometry analysis of fractions indicated some compounds such as dodecane, 2,6,11-trimethyl, butylated hydroxytoluene, 2,6,10-trimethyltridecane, hexadecane,2,6,11,15-tetramethyl, nonadecane, 2-methyl, 7,9-di-tert-butyl-1-oxaspiro(4,5) deca-6,9-diene-2,8-dione, <jats:italic>n</jats:italic>-hexadecenoic acid, octadecanoic acid, bis(2-ethylhexyl) phthalate, 13-docosenamide, (<jats:italic>Z</jats:italic>)-, and phenol,2,4-bis(1,1-dimethyl ethyl) phosphite (3:1). Hence, <jats:italic>B. elegans</jats:italic> may have antimicrobial, anticancer, antioxidant, and antidiabetic activities due to the presence of secondary metabolites in the extract.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"41 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783155","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":"Unveiling the molecular composition and biological properties of essential oil derived from the leaves of wild Mentha aquatica L.: A comprehensive in vitro and in silico exploration","authors":"Meryem Tourabi, Asmae Baghouz, Khaoula Faiz, Asmae El Ghouizi, Mohamed Chebaibi, Latifa Zbadi, Najoua Soulo, Samir Ibenmoussa, Ahmad Mohammad Salamatullah, Musaab Dauelbait, Mohammed Bourhia, Badiaa Lyoussi, Elhoussine Derwich","doi":"10.1515/chem-2024-0057","DOIUrl":"https://doi.org/10.1515/chem-2024-0057","url":null,"abstract":"The purpose of the current study is to assess the chemical profile, antioxidant, antimicrobial, and insecticide efficacy of essential oil derived from the leaf of Moroccan <jats:italic>Mentha aquatica</jats:italic> L. (MA-EO) using <jats:italic>in vitro</jats:italic> and <jats:italic>in silico</jats:italic> analysis. Using GC-MS/MS analysis, 18 components of MA-EO were identified, including linalool (42.42%), α-elemol (10.45%), α-terpineol (8.07%), linalyl acetate (7.37%), and caryophyllene (4.05%). Additionally, MA-EO has a strong antioxidant capacity with IC<jats:sub>50</jats:sub> values of 0.64 ± 0.01 µg/mL using the DPPH assay and 0.167 ± 0.13 µg/mL using the ABTS test. Total antioxidant capacity activities were found to be 188.21 ± 0.31 mg EAA/g, while RP activities were 1.95 ± 0.023. The powerful antibacterial properties of MA-EO were proven to be effective against <jats:italic>Escherichia coli</jats:italic> and <jats:italic>Candida albicans</jats:italic>. MA-EO showed insecticidal potential using the fumigation experiment, with an LC<jats:sub>50</jats:sub> of 3.33 μL/L in the air after 24 h of exposure. At a dose of 20 µL/mL, MA-EO reduced fertility, fecundity, and emergence of adult <jats:italic>C. maculatus</jats:italic>. MA-EO had 95% mortality at the same dosage. <jats:italic>In silico</jats:italic> analysis revealed that the antioxidant activity of MA-EO is linked to γ-eudesmol, while its antibacterial efficacy is associated with phenol, 2,4-di-tert-butyl-, and its antifungal capacity with phenol, 2,4-di-tert-butyl-. MA-EO demonstrates potent bactericidal, fungicidal, and bioinsecticide properties, making it effective for controlling bacteria, fungi, and insect pests in stored grains.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"60 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783152","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":"Exploring the phytochemical profile and antioxidant evaluation: Molecular docking and ADMET analysis of main compounds from three Solanum species in Saudi Arabia","authors":"Rashed N. Herqash, Abdullah R. Alanzi, Syed Rizwan Ahamad, Md. Tabish Rehman, Mohammed S. Alharbi, Sami A. Alsufyani, Abdullah A. Al-Mishari, Ali S. Alqahtani","doi":"10.1515/chem-2024-0063","DOIUrl":"https://doi.org/10.1515/chem-2024-0063","url":null,"abstract":"This study aimed to comprehensively assess the phytochemical composition, employing gas chromatography–mass spectrometry (GC–MS) and reverse-phase high-performance liquid chromatography (RP-HPLC) analyses, molecular docking, ADMET analysis, and antioxidant activity evaluation, of three <jats:italic>Solanum</jats:italic> species (<jats:italic>Solanum forsskalii</jats:italic> [SF], <jats:italic>Solanum villosum</jats:italic> [SV], and <jats:italic>Solanum incanum</jats:italic> [SI]) from the diverse flora of Saudi Arabia. Two solvents, hydro-methanolic (HME) and hydro-acetonic extract, were utilized for extraction, finding HME more efficient, especially for SV. GC–MS analysis identified diverse compounds, with palmitic acid, linoleic acid, methyl palmitate, <jats:italic>cis</jats:italic>-13-octadecenoic acid, and oleic acid as the main constituents. RP-HPLC quantified 12 phenolic compounds, identifying chlorogenic acid, rutin, and <jats:italic>p</jats:italic>-coumaric acid as abundant. Antioxidant assays showed HME extracts to be more effective in both diphenyl 1-picrylhydrazyl and ABTS assays, with SV exhibiting the strongest antioxidant effect, followed by SF and SI. Pearson correlation analysis indicated a positive correlation between phenolic content and antioxidant activity (<jats:italic>r</jats:italic> = 0.6067–0.8927). Molecular docking simulations demonstrated robust binding energies between predominant compounds and Cyt-c, underscoring their potential as effective antioxidants. ADMET analysis showcased varied profiles, suggesting promising pharmaceutical prospects. This study explores the phytochemical profiles of these <jats:italic>Solanum</jats:italic> species, emphasizing their strong antioxidant capacity as natural sources of phenolic compounds, advancing our understanding of their promising medicinal applicability.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"112 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783153","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":"Identification and in silico screening of natural phloroglucinols as potential PI3Kα inhibitors: A computational approach for drug discovery","authors":"Farhan Siddique, Ossama Daoui, Monisa Ayoub, Souad Elkhattabi, Samir Chtita, Samina Afzal, Abrar Mohyuddin, Iram Kaukab, Syeda Abida Ejaz, Ahmad Mohammad Salamatullah, Samir Ibenmoussa, Gezahign Fentahun Wondmie, Mohammed Bourhia","doi":"10.1515/chem-2024-0064","DOIUrl":"https://doi.org/10.1515/chem-2024-0064","url":null,"abstract":"Breast cancer is the biggest cause of death among women worldwide. Natural chemicals from medicinal plants offer promise for cancer therapy. This research screens 29 <jats:italic>Dryopteris</jats:italic> species plant-derived chemicals, mostly phloroglucinols, for breast cancer therapy potential. First, we used Gaussian09 and DFT/B3LYP/6-311+G(d, p) calculations to evaluate compound stability and reactivity. We conducted molecular docking experiments to identify drugs with high binding affinity for the PI3Kα protein’s active pocket. DJ1–DJ22 were found to be the most effective PI3Kα inhibitors, with energies ranging from −8.0 to −9.2 kJ/mol. From <jats:italic>in silico</jats:italic> pharmacokinetic and bioactivity screening, DJ3, DJ7, and DJ18 were identified as promising PI3Kα inhibitors. PI3Kα backbone stability was tested in a water model using molecular dynamics simulations employing DJ3, DJ7, DJ18, and Trastuzumab as a pharmacological reference. Synthesis of target-hit DJ3, DJ7, and DJ18 derivatives may lead to breast cancer drug-like molecules for related cancers. The work uses <jats:italic>in silico</jats:italic> methods to find natural phloroglucinols for breast cancer therapy, enabling new chemotherapeutic drugs.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"44 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141744834","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}