BMC Chemistry最新文献

{"title":"Green, white and simple polymeric-coated graphite sensor for rapid in situ determination of acrylamide in food products","authors":"Mahmoud Rabee,&nbsp;Ragab A. M. Said,&nbsp;Mohammed Alqarni,&nbsp;Ibrahim A. Naguib","doi":"10.1186/s13065-025-01501-6","DOIUrl":"10.1186/s13065-025-01501-6","url":null,"abstract":"<div><p>Acrylamide (ACM) is a food processing contaminant classified as a probable genotoxic and carcinogenic substance for humans. The rapid and economical determination of ACM in food products poses a major challenge for food safety. This research intended to fabricate a simple, selective, and cost-effective polymeric-coated graphite sensor. This potentiometric sensor is suitable for direct and in situ ACM analysis in food products without tedious sample pretreatment procedures. The sensor was successfully developed based on the ion association complex of the ACM cation with sodium tetraphenylborate (TPB) anion as an ion exchange site, using dibutyl phthalate (DBP) as a plasticizer. The sensor demonstrated a fast, stable, selective, and linear Nernstian response (57.45 mV/decade) over a wide concentration range from 1 × 10⁻⁷ to 1 × 10⁻¹ M of ACM, with a detection limit of 1 × 10⁻⁸ M. The sensor’s selectivity behavior, response time, lifetime, pH working range, and fundamental validation parameters were assessed. Compared to a published chromatographic method, the developed sensor operated effectively to determine the ACM content in several food products. Greenness and whiteness were also assessed for the developed sensor, confirming that it is an excellent green and cost-effective option. Furthermore, the developed sensor was compared statistically with recently published ACM sensors to ensure optimal performance.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01501-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144100307","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":"FTIR spectroscopic studies with thermo acoustical parameters in binary and ternary liquid mixtures of amino acid and saccharide in aqueous medium","authors":"Rupesh Kumar Pradhan,&nbsp;Sulochana Singh","doi":"10.1186/s13065-025-01490-6","DOIUrl":"10.1186/s13065-025-01490-6","url":null,"abstract":"<div><p>The interactions between amino acids and saccharides in aqueous environments are fascinating and have significant implications for various fields. These interactions can provide valuable insights into physiological processes, drug targeting, and delivery systems. To comprehend the synergy between saccharide (<span>l</span>-arabinose<span>(/)</span><span>d</span>-xylose) and non-essential amino acid (<span>l</span>-aspartic acid; Asp) in an aqueous system, ultrasonic velocity (<span>(U)</span>) at 293.15 K–313.15 K (with 5 K interval) and at experimental pressure P = 101 kPa were measured using a digital ultrasonic interferometer. The solution density,<span>(uprho)</span> and the propagation of sound waves through the experimental solutions are directly correlated with the weak and strong molecular interactions that take place between the solution’s constituents. <span>(uprho)</span> and <span>(U)</span> data was utilised to compute the following acoustic parameters isentropic compressibility <span>({K}_{s})</span>, apparent molar isentropic compressibility <span>({text{K}}_{{{text{s}},upphi }} ,)</span> free volume <span>({V}_{f})</span>, free length <span>({L}_{f})</span>, internal pressure <span>({pi }_{i})</span>, acoustic impedance <span>(Z)</span>, surface tension <span>(gamma)</span> and relative association <span>({R}_{A})</span>. Positive <span>({text{K}}_{text{s}}^{0})</span> values make ion–solvent interactions stronger than ion-ion interactions. Positive values of <span>({text{K}}_{{{text{s}},upphi ,{text{ tr}}}}^{0})</span> imply greater interactions between the polar segments of <span>l</span>-arabinose/<span>d</span>-xylose and the zwitterionic groups of Asp. The solvation mechanisms of Asp result in the reconstruction of the water structure. The FTIR technique was used to verify the results of the acoustic study. The presence of intermolecular hydrogen bonding and intramolecular hydrogen bonding is shown by the broadening of the absorption band. The system under research exhibits predominant ion-hydrophilic<span>(/)</span>hydrophilic interactions as confirmed by FTIR analysis. Understanding how Asp in aqueous environment interacts with saccharides such as <span>l</span>-arabinose and <span>d</span>-xylose might help one better understand how these molecules behave in biological systems. </p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01490-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090966","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":"Optimization of variables for cadmium and copper removal using magnetic nanocomposite","authors":"Chou-Yi Hsu,&nbsp;Mohammed Ahmed Mustafa,&nbsp;Ghadir Kamil Ghadir,&nbsp;Pooja Bansal,&nbsp;Harpreet Kaur,&nbsp;Amjed Qasim Mohammed,&nbsp;Alzahraa S. Abdulwahid,&nbsp;Ahmed Remthan Hussein,&nbsp;Sahira Qasim Namaha,&nbsp;Ahmed Ali Ami,&nbsp;Usama Kadem Radi,&nbsp;Laith H. Alzubaidi,&nbsp;Ali Kazemi","doi":"10.1186/s13065-025-01502-5","DOIUrl":"10.1186/s13065-025-01502-5","url":null,"abstract":"<div><p>This study aims to investigate cadmium and copper ultrasound-assisted removal efficiency on a laboratory scale using a cobalt ferrite/activated carbon (COF/AC) composite as an adsorbent. For this purpose, the effect of four independent variables (i.e., composite amount, pH, heavy metal concentrations, and ultrasound radiation time) on the performance of the cadmium and copper removal was investigated. The COF/AC composite was characterized using scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), Brunauer–Emmett–Teller (BET), X-ray diffraction (XRD), and vibrating-sample magnetometer (VSM). The SEM and XRD techniques showed the successful synthesis of the COF/AC composite. The COF/AC composite has a surface area of 659.4 m² g⁻¹, an average diameter of 3.6 nm, and a pore volume of 0.482 cm³ g⁻¹. In this study, R² ˃ 0.99 and Adj-R² ˃ 0.98 for both analytes signify a high agreement between the obtained laboratory data and the model-predicted data. The analysis results for heavy metal removal revealed the following optimal conditions: the composite content of 0.22 g, ultrasound radiation time of 22 min, concentration of 19 mg L⁻¹, and pH of 5. Under optimal conditions, the maximum removal efficiency reached 93.46% and 97.45% for cadmium and copper, respectively. The COF/AC composite reuse results showed no significant decrease in removal efficiency up to 4 times of use during the adsorption and desorption process. Analysis of real samples showed that the removal rates of cadmium and copper were 89.62% and 96.37%, respectively.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01502-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144084884","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":"Development and validation of derivative UV spectroscopic methods for simultaneous estimation of duloxetine and tadalafil in their binary mixtures: greenness-blueness evaluation","authors":"Dalia M. Nagy,&nbsp;Sayed M. Derayea,&nbsp;Al Amir S. Zaafan,&nbsp;Mohamed Oraby","doi":"10.1186/s13065-025-01483-5","DOIUrl":"10.1186/s13065-025-01483-5","url":null,"abstract":"<div><p>Antidepressant drugs, particularly selective serotonin reuptake inhibitors (SSRIs) and serotonin-norepinephrine reuptake inhibitors (SNRIs) are known to induce sexual dysfunction as a side effect. Duloxetine (DLX) and Tadalafil (TDL) are simultaneously determined in their pure state and laboratory-prepared mixtures by two novel, environmentally friendly, and accurate spectrophotometric methods. The first method based on second order derivatives while the second method is based on first derivative dual-wavelength detection. In method I, the linearity range was found to be 0.5–9 μg/mL and 1–14 μg/mL with limit of detection 0.15 μg/mL and 0.23 μg/mL for DLX and TDL, respectively, with a good correlation coefficient of 9998. In method II, the linearity range was found to be 1–10 μg/mL and 1–12 μg/mL with limit of detection 0.25 μg/mL and 0.20 μg/mL for DLX and TDL, respectively, with a good correlation coefficient of 0.9997 for DLX and 0.9998 for TDL. The validation of these methods followed the guidelines set by the International Council for Harmonization (ICH). The methods are accurate and precise. The proposed methods can be used for simultaneous determination of DLX and TDL in synthetic mixture. Additionally, the suggested method's greenness was assessed by means of four up-to-date ecological tools, namely the Eco-Scale, the National Environmental Method Index (NEMI), the Green Analytical Procedure Index (GAPI), and the Analytical Greenness metric approach and software (AGREE). The sustainability characteristics of the proposed method were also assessed using the Blue Applicability Grade Index (BAGI), a recently developed metric for assessing the practicality (blueness) of procedures.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01483-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144073716","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":"Fe3O4@SiO2-SnCl4-promoted synthesis, cytotoxic evaluation, molecular docking, and MD simulation of some indenopyrido[2,3-d]pyrimidine derivatives","authors":"Leila Emami,&nbsp;Ladan Baziyar,&nbsp;Al-Anood Mohammad Al-Dies,&nbsp;Sara Sadeghian,&nbsp;Bi Bi Fatemeh Mirjalili,&nbsp;Zeinab Faghih,&nbsp;Sajad Khorasani,&nbsp;Leila Zamani,&nbsp;Soghra Khabnadideh","doi":"10.1186/s13065-025-01489-z","DOIUrl":"10.1186/s13065-025-01489-z","url":null,"abstract":"<div><p>In this study, an efficient and environmentally friendly method for the one-pot synthesis of indenopyrido[2,3-<i>d</i>]pyrimidine derivatives was developed using Fe₃O₄@SiO₂-SnCl₄ nanoparticles as a catalyst. Indenopyrido[2,3-d]pyrimidines (<b>4a-4j</b>) were synthesized via three-component couplings of 6-amino-2-(methylthio)pyrimidin-4(3<i>H</i>)-one, 1,3-indanedione, and aldehydes in water as the solvent. In this reaction, Fe₃O₄@SiO₂–SnCl₄ demonstrated a highly catalytic nature, an easy handling procedure, short reaction times, recyclability exploitation, and excellent yields. The cytotoxic activities of the synthesized indenopyrido[2,3-d] pyrimidines analogues were evaluated against three cancer cell lines; MCF-7 (breast carcinoma), A549 (lung non-small cell carcinoma), and SKOV3 (ovarian carcinoma) using MTT assay. Additionally, molecular docking studies and molecular dynamics (MD) simulation of the investigated compounds was performed to verify their binding modes toward EGFR kinase receptor as the possible targets. This analysis aimed to predict the antitumor mechanisms of the synthesized compounds. The binding free energy values of the compounds showed a satisfactory correlation with their cytotoxic activities. </p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01489-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144073715","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":"Use of gold/iron metal-organic framework nanoparticles (AuNPs/FeMOF)-modified glassy carbon electrode as an electrochemical sensor for the quantification of risperidone in patient plasma samples","authors":"Zahra Golsanamlu,&nbsp;Haniyeh Pashanejad,&nbsp;Elaheh Rahimpour,&nbsp;Abolghasem Jouyban,&nbsp;Afsaneh Farjami,&nbsp;Jafar Soleymani,&nbsp;Fatemeh Ranjbar","doi":"10.1186/s13065-025-01498-y","DOIUrl":"10.1186/s13065-025-01498-y","url":null,"abstract":"<div><p>Risperidone (RIS) is one of the most prescribed atypical antipsychotics approved for the treatment of various neuropsychiatric diseases. For the correlation of serum concentration and pharmacological effects of RIS, therapeutic drug monitoring is considered a fundamental concept for clinical application. This paper is provided to develop an electrochemical probe for the determination of RIS in biological samples by modification of glassy carbon electrode (GCE) using gold nanoparticles (AuNPs) and iron metal-organic-frameworks (FeMOFs). This probe fabrication process was characterized with various techniques including Fourier transform infrared (FTIR), emission scanning electron microscopy (FESEM), energy dispersive X-ray (EDX), atomic force microscopy (AFM), and dynamic light scattering (DLS) to confirm the proper synthesis of materials and the sensors designing. The developed probe square-wave voltammetry (SWV) signal was linear upon RIS concentration from 0.02 to 50 µg/mL with a low limit of quantification (LOQ) of 0.02 µg/mL. Based on the validated method, high accuracy and precision, good specificity, and suitable stability of fabricated probes were achieved. As the ultimate step, this method was successfully applied for the quantification of RIS in patients’ plasma samples with regular RIS consumption. The fabricated electrochemical demonstrates favorable clinical applicability due to its simplicity, high sensitivity, low sample pretreatment time, and rapid analysis time, making it a promising probe as an alternative to current separation-based methods. Also, the developed probe is cost-effective, as it uses a low amount of materials, decreases sample processing time, and utilizes inexpensive materials, which could remarkably reduce the overall cost of RIS concentration detection in clinical samples. The obtained results showed the potential of the developed probe for fast and reliable detection of RIS in plasma samples.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01498-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144074002","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":"Crystallographic and DFT study of novel dimethoxybenzene derivatives","authors":"Nancy N. Elewa,&nbsp;Ahmed F. Mabied","doi":"10.1186/s13065-025-01496-0","DOIUrl":"10.1186/s13065-025-01496-0","url":null,"abstract":"<div><p>Dimethoxybenzene derivatives are versatile compounds with significant pharmaceutical applications. This study investigates the synthesis of two dimethoxybenzene derivatives, focusing on their structural, electronic, and intermolecular interaction properties. Crystallographic analysis showed that the compounds crystallize in the monoclinic system, with planar phenyls, stabilizing their structures by hydrogen bonds and intermolecular interactions. Density Functional Theory (DFT) calculations were employed to analyze electronic properties, including HOMO and LUMO energy levels, energy gaps (E_g), and molecular electrostatic potentials (MEPs). The study compared (PBE) DFT functional to hybrid functionals PBE0 and B3LYP. The most time-efficient calculation was PBE; however, the one with the lowest total energy was the hybrid functional B3LYP, as the energies were − 172,318.3710 eV and − 33,332.8726 eV for compounds 1 and 2, respectively. The basis set Def2-TZVP produced the lowest energy but required more computation than 6-311G(d,p). The compounds' energy gaps, hardness, and softness values demonstrated their thermodynamic stability, which is particularly advantageous for pharmaceutical applications. The MEPs revealed compound 2 was more electrophilic and a hydrogen bond donor, while compound 1 was more nucleophilic and a strong hydrogen bond acceptor. The study highlights the significance of dimethoxybenzene derivatives as therapeutic materials, paving the way for further research on their various applications.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01496-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949658","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":"Deciphering the structural and dynamic effects of SHP2-E76 mutations: mechanistic insights into oncogenic activation","authors":"Humaira Rafiq,&nbsp;Lu Han,&nbsp;Ashfaq Ur Rehman,&nbsp;Pei He,&nbsp;Ali Saber Abdelhameed,&nbsp;Eman S. G. Hassan,&nbsp;Hongxia Fu,&nbsp;Abdul Wadood,&nbsp;Junjian Hu","doi":"10.1186/s13065-025-01494-2","DOIUrl":"10.1186/s13065-025-01494-2","url":null,"abstract":"<div><p>The tyrosine phosphatase known as SHP2 is a cytoplasmic protein and encodes by proto-oncogene PTPN11. This protein is essential for the regulation of cell growth, differentiation, programed cell death, and survival. This regulation is achieved through the release of intramolecular autoinhibition and the modulation of several signaling pathways, including the signaling cascade of Ras-MAPK. Mutations in SHP2 are frequently associated with human malignancies and neurodevelopmental disorders (NDDs). Specifically, a germline mutation (E76D) in SHP2 is linked to neurodevelopmental disorders, such as Noonan syndrome, while somatic mutations (E76G and E76A) and altered SHP2 expression are implicated in several forms of leukemia. These mutations disrupt the closed conformation, which normally keeps SHP2 in an inactive, auto-inhibited state, thereby enhancing phosphatase activity and activating SHP2, leading to a gain-of-function effect. However, the structural and functional implications of these disease-related mutants are not well elucidated. Therefore, in this study, we investigate the structural mechanisms underlying three distinct gain-of-function SHP2 mutations (E76D, E76G, and E76A) through the application of molecular dynamics (MD) simulations, focusing on how a single amino acid mutation at the same position result in different disease phenotypes, either cause cancer or NDDs. Notably, Patients with Noonan Syndrome have an increased risk of developing cancer, suggesting a potential link between these diseases and their mutations. MD simulation was employed to elucidate this mechanism, examining four distinct states: Apo-state (E76), M1-state (E76D), M2-state (E76G), and M3-state (E76A). The dynamics and conformational changes of SHP2 in both its Apo-state and mutant states (M1, M2, and M3) were compared. Our findings indicate that both cancer-related and NDD-related mutations destabilize the N-SH2 and PTP interface, facilitating SHP2 activation. However, the cancer-associated mutations induce more severe disruption at the N-SH2 and PTP interface than the NDD mutations. Additionally, dynamic analyses revealed that mutations at the interface (M1, M2, and M3) not only alter the native folded conformation of SHP2 but also significantly enhance the C-distance between the N-SH2 and PTP domains. Overall, this study provides a comprehensive understanding of the structural dynamics of SHP2 at the atomic level, revealing how mutations disrupt its auto-inhibition and increase PTP activity, providing valuable insights into the molecular mechanisms driving both cancer and neurodevelopmental disorders.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01494-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949660","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":"Design, synthesis, biological evaluation, and computational insights of 2-(Aryl)benzo[d]imidazo[2,1-b]thiazole-7-sulfonamide derivatives as potent antitubercular and antibacterial agents","authors":"Hemant S. Deshmukh,&nbsp;Vishnu A. Adole,&nbsp;Suraj N. Mali,&nbsp;Bapu S. Jagdale","doi":"10.1186/s13065-025-01405-5","DOIUrl":"10.1186/s13065-025-01405-5","url":null,"abstract":"<div><p>A series of 2-(aryl)benzo[<i>d</i>]imidazo[2,1-<i>b</i>]thiazole-7-sulfonamide derivatives were synthesized and evaluated for their antitubercular and antibacterial activities, molecular docking, and DFT studies. The compounds were synthesized through a multi-step reactions, with yields varying based on the electronic and steric effects of the substituents. Among the derivatives, <b>5b</b>, <b>5d</b>, and <b>5h</b> exhibited potent antitubercular activity against <i>Mycobacterium tuberculosis</i> (H37Rv strain) with minimum inhibitory concentrations (MICs) of 1.6 µg/mL, comparable to some standard drugs like isoniazid. Antibacterial testing revealed that 2-(2,4-dichlorophenyl)benzo[<i>d</i>]imidazo[2,1-<i>b</i>]thiazole-7-sulfonamide displayed significant activity against Gram-positive bacteria, with MICs as low as 6.25 µg/mL for <i>Staphylococcus aureus</i> and <i>Bacillus subtilis</i>. The molecular docking and DFT analyses provided insights into the binding interactions and electronic structures of these compounds, with halogen substitutions enhancing biological activity due to increased electron-withdrawing effects. MESP studies showed a distinct electron density distribution, supporting the observed bioactivity. For antitubercular activity, compounds <b>5b</b>, <b>5d</b>, and <b>5h</b> demonstrated potent binding affinities (−6.2 to −5.9 kcal/mol) against the DprE1 enzyme. Compound <b>5f</b> showed remarkable antibacterial efficacy, with a docking score of −7.9 kcal/mol against 2,2-dialkylglycine decarboxylase The DFT analysis revealed that <b>5a</b>, with a methoxy substituent, had the highest reactivity (ΔE = 3.86 eV), while halogenated derivatives, such as <b>5f</b>, exhibited increased chemical stability (ΔE = 4.24 eV). ADME studies showed that <b>5f</b> having favorable lipophilicity and enzyme inhibition. These findings suggested that these derivatives could serve as potential candidates for further drug development against bacterial and mycobacterial infections.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01405-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143944325","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":"Design, synthesis, biological assessments and computational studies of 3-substituted phenyl quinazolinone derivatives as promising anti-cancer agents","authors":"Maryam Moghtader Mansouri,&nbsp;Leila Emami,&nbsp;Zahra Rezaei,&nbsp;Soghra Khabnadideh","doi":"10.1186/s13065-025-01492-4","DOIUrl":"10.1186/s13065-025-01492-4","url":null,"abstract":"<div><p>A new series of 3-substituted phenyl quinazolinone derivatives were designed and synthesized as anti-cancer agents. The most potent derivative with IC₅₀ values of 12.84 ± 0.84 and 10.90 ± 0.84 µM against MCF-7 and SW480 cell lines was comparable to Cisplatin and Erlotinib as positive controls. Cell cycle analysis showed that the most active compound could arrest at S phase in MCF-7 breast cancer cells. The apoptosis assay demonstrated the induction of apoptosis in the MCF-7 cell line, too. Molecular docking results showed better accommodation of the most active compound through hydrogen bonding interaction in the binding site of EGFR enzyme. Molecular dynamics simulations for the potent analogue demonstrated well binding stability compared to the less active analogue, with a lower RMSD, Rg and more interactions with the original active site residues. DFT calculations were performed on the active and inactive compounds, using Gaussian 09 at the M06-2X/6–31 + G(d) theoretical level. ADME (Absorption, Distribution, Metabolism, and Excretion) properties showed that most of the compounds are in acceptable range of Lipiniski rule. These findings underscore the potential of the synthesized compounds as potent cytotoxic inhibitors and provide insights for developing effective treatments for cancer therapy.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01492-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938316","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}