Results in Chemistry最新文献

{"title":"Estimation of vortex-ultrasonic assisted extract of Anghoozeh Ferula Asafetida in green synthesized silver nanoparticles","authors":"Mina Nouraddini,&nbsp;Mashaallah Rahmani","doi":"10.1016/j.rechem.2025.102158","DOIUrl":"10.1016/j.rechem.2025.102158","url":null,"abstract":"<div><div>This study aims to assay a novel model for assessing the phytosynthesis of silver nanoparticles using experimental design, vortexing, and Anghoozeh Ferula Asafetida plant extract (AFAPE@AgNPs). To ensure maximum sensitivity and accuracy, multivariate approaches were employed for modeling and optimizing the process conditions, aiming for a cost-effective procedure. The aqueous extract of the Ferula Asafetida plant served both as a capping agent and a factor for silver ion regeneration, facilitating the green production of silver nanoparticles. The optimization involved considering the simultaneous effects and mutual influences of various factors on the biosynthesis process. The optimal conditions identified were: an ultrasonic time of 43 min, pH of 7.8, Ferula Asafetida plant extract concentration equivalent to 4.4 % <em>v</em>/v, silver nitrate solution concentration of 3.7 mM, and a temperature of 56 degrees Celsius. Under the best conditions, the validation error varied between 1.62 % and 2.24 %, within the acceptable range for the quadratic model in the biosynthesis of AFAPE@AgNPs. The results showed that AgNP had the best absorption at 420 nm, an average size of 20–25 nm, and a spherical and uniform shape. After the characterization of AgNPs, their antimicrobial activity assessment against four bacterial strains: <em>Bacillus cereus</em>, <em>Staphylococcus aureus</em>, <em>Escherichia coli</em>, and <em>Pseudomonas aeruginosa</em> was investigated.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102158"},"PeriodicalIF":2.5,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Aqueous extract phyto-mediated synthesis of ZnO nanoparticles and ZnO-bentonite nanocomposites: Physical analysis and investigation of antibacterial activity","authors":"Jemal Adem ,&nbsp;Enyew Amare Zereffa ,&nbsp;Teshome Abdo Segne ,&nbsp;H.C. Ananda Murthy ,&nbsp;Neeraj Kumar Gupta ,&nbsp;Temesgen Achamo Orshiso ,&nbsp;C.R. Ravikumar ,&nbsp;Dhanalakshmi Muniswamy ,&nbsp;V.S. Kotakadi","doi":"10.1016/j.rechem.2025.102190","DOIUrl":"10.1016/j.rechem.2025.102190","url":null,"abstract":"<div><div>Multidrug-resistant (MDR) and highly drug-resistant (HDR) bacteria are responsible for life-threatening infections, prompting interest in phyto-mediated synthesis and the application of inorganic nanoparticles (NPs) and their nanocomposites (NCs) for antimicrobial therapy. This study investigated the synthesis of zinc oxide nanoparticles (ZnO NPs) and ZnO-activated bentonite nanocomposites (ZnO/A-bentonite NCs) using the aqueous leaf extract of <em>Hagenia abyssinica</em> and optimal calcination temperatures of 500 °C and 650 °C, respectively. Characterization by Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) confirmed the synthesis and structure of the NPs and NCs, revealing average crystallite sizes of 13.5–28.7 and 3.41–22.3 nm, respectively. The NPs exhibited absorption in the UV-A region, while the NCs showed absorption in the UV-B region. Compositing ZnO NPs with A-bentonite reduced their band gap from 3.24 to 3.07 eV. High-Resolution Transmission Electron Microscopy (HRTEM) of selected ZnO 100 NPs and ZnO/A-bentonite 100 NC showed particles with average sizes of 17.9 and 15.7 nm, respectively. Elemental analysis of purified and A-bentonite revealed an increase in Na₂O content and a decrease in CaO content, indicating Na⁺ ions replaced Ca²⁺ ions. Significant antimicrobial activity was demonstrated against <em>Escherichia coli</em> (<em>E. coli</em>) and <em>Staphylococcus aureus</em> (<em>S. aureus</em>) bacteria by the leaf extract, ZnO NPs, A-bentonite, and ZnO/A-bentonite NCs at various concentrations, with NPs and NCs synthesized with excess leaf extract exhibiting superior activity. A selected ZnO/A-bentonite 300 NC demonstrated minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of 312.5 and 625 μg/mL against <em>E. coli</em> and 156.25 and 312.5 μg/mL against <em>S. aureus</em>, respectively.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102190"},"PeriodicalIF":2.5,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Response Surface Optimization of Chromium (IV) Removal with Teff Straw-Based Activated Carbon","authors":"Sintayehu Shewatatek ,&nbsp;Girma Gonfa ,&nbsp;Sintayehu Mekuria Hailegiorgis ,&nbsp;Belete Tessema","doi":"10.1016/j.rechem.2025.102168","DOIUrl":"10.1016/j.rechem.2025.102168","url":null,"abstract":"<div><div>This study examined the use of activated carbon made from teff (<em>Eragrostis tef</em>) straw to adsorptively remove hexavalent chromium (Cr (VI)) from aqueous solution. Activated carbon (TSAC) from teff straw was synthesized using phosphoric acid (H₃PO₄) followed by calcination at high temperature. Then, it was characterized using FTIR, SEM, XRD, BET, and pHpzc analysis. The BET surface area of TSDAC was obtained as 823.63 m²/g. The adsorption parameters used in this study were an activation temperature of 400–600 °C, an impregnation ratio of 1:4–1:6, and an H₃PO₄ concentration of 1–3 M. The adsorption parameters were then optimized using the Response Surface Methodology (RSM) of Central Composite Design (CCD). Based on the CCD, the quadratic regression model was obtained with an R² of 0.9819. Furthermore, this study examined the relationship between the removal effectiveness and the initial concentration of Cr (VI), contact time, adsorbent dose, and solution of pH. As a result, the optimal parameters of the study were an H₃PO₄ concentration of 3 M, activation temperatures of 502.87 °C, and impregnation ratios of 6 g of H₃PO₄ per 1 g of TS, and the result was 94.21 % of chromium (VI) ion removal. This result was shown as an efficient adsorption of Chromium (VI) ion. Different models such as Langmuir, Freundlich, Redlich-Peterson, and isotherm models were shown to be appropriate with the adsorption data and suggested that both the monolayer and heterogeneous surface adsorption. The dynamics of the adsorption study were best represented by the pseudo-second-order kinetic model. The thermodynamic studies verified that the adsorption process is endothermic and spontaneous. Based on the findings in this study, the TSDAC adsorbent synthesis from a raw material of teff straw is promising.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102168"},"PeriodicalIF":2.5,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical analysis of 5-Nitro-2-furaldehyde semicarbazone as a mild steel corrosion inhibitor in corrosive solution: An EIS, adsorption and SEM study","authors":"Dalia M. Jamil ,&nbsp;H.S. Aljibori ,&nbsp;Ahmed Alamiery","doi":"10.1016/j.rechem.2025.102193","DOIUrl":"10.1016/j.rechem.2025.102193","url":null,"abstract":"<div><div>The results obtained from EIS, weight loss measurements, adsorption isotherms, and SEM were used to investigate the electrochemical behavior of NFS as a corrosion inhibitor for mild steel in 1.0 M HCl. The inhibition efficiency of NFS the electrode reaction was found to increase with NFS concentration up to a maximum value of 0.5 mM with 92.1 % inhibition efficiency, based on mass loss measurements. The findings revealed that the inhibitive performance of the investigated inhibitor was slightly higher at higher temperatures, indicating improved better protection at elevated thermal conditions. Based on the analysis of the adsorption isotherm studies on mild steel, the findings revealed that the adsorption of NFS can be follows the Langmuir isotherm model, although both chemisorption and physisorption mechanisms were observed. Analysis of the surface morphology by SEM also showed a smooth and resistant surface with less corrosion when NFS is present consistent with previous findings of NFS as a corrosion inhibitor. The inhibition mechanism was further explained in more detail and has given a good understanding regarding the behavior of NFS molecules and steel surface. Therefore, the results demonstrated in this work show that NFS has the potential for acting as a protective barrier against the steel corrosion in corrosive solution.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102193"},"PeriodicalIF":2.5,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of dietary betaine (CH3)3N+CH2CO−2) fortifications on growth performance, carcass traits, and blood biochemistry of broilers under heat stress condition","authors":"Mohamed I. Elmahdy ,&nbsp;Mohamed S. El-Kholy ,&nbsp;Samar S. Bassiony ,&nbsp;Shaker M. Abolmaaty ,&nbsp;Mahmoud M. Azzam ,&nbsp;Seham El-Kassas ,&nbsp;Mahmoud Alagawany ,&nbsp;Antonia Lestingi","doi":"10.1016/j.rechem.2025.102178","DOIUrl":"10.1016/j.rechem.2025.102178","url":null,"abstract":"<div><div>Betaine (Trimethylglycine) has been used as a supplement for both animals and plants. The current study examined the potential replacement of antibiotics in broilers diet with safe alternatives. Accordingly, different levels of betaine (0, 1.5, 2, and 2.5 g/kg diet) were supplemented to the basal diet compared with the antibiotic growth promoter (oxytetracycline) at 0.50 g/kg diet and randomly distributed in a completely randomized design with 5 groups and 5 replicates per group (<em>n</em> = 10 birds/replicate). The experiment lasted for 35 days with ad libitum access to feed and water and Ross-308 broilers raised under heat stress condition. Different levels of betaine supplementation, particularly the 2.5 g betaine/ kg of diet improved growth performance of broilers exposed to prolonged high temperatures (<em>P</em> &lt; 0.05). Moreover, presence of betaine in broilers diet alleviated the negative impacts of high temperatures in summer by increasing superoxide dismutase (SOD), and catalase (CAT) activities with a significant reduction in lipid peroxidation. Betaine caused increases in immunoglobulins levels especially IgM which was associated with marked increases in bursa relative weights in broilers supplemented with 2.5 g betaine/kg diet. The different levels of betaine resulted in a healthier lipid profile by reducing the serum levels of triglyceride (TG), total cholesterol, low density lipoprotein (LDL), high density lipoprotein (HDL) and very low density lipoprotein (VLDL). In conclusion, betaine dietary fortification, particularly at 2.5 g/kg diet could be an effective alternative to antibiotics in broilers' diets.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102178"},"PeriodicalIF":2.5,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An efficient green synthesis of ag/Fe2O3 nanocomposite using Carica Papaya peel extract for enhanced photocatalytic, antioxidant, and antibacterial activities","authors":"Tahir Hamza Endres,&nbsp;Ahmed Awol Yimer,&nbsp;Tamene Tadesse Beyene,&nbsp;Guta Gonfa Muleta","doi":"10.1016/j.rechem.2025.102184","DOIUrl":"10.1016/j.rechem.2025.102184","url":null,"abstract":"<div><div>Dye waste pollution poses a significant threat to human health and the environment. Photocatalysis can be used to degrade dyes in industrial wastes. This study aims to synthesize nanocrystals of Fe₂O₃ and Ag-doped Fe₂O₃ using <em>Carica papaya</em> linn peel extract as a reducing agent and ferric chloride hexahydrate and silver nitrate as precursors. The synthesized nanocrystals were investigated using UV–Vis, XRD, FT-IR, and SEM to confirm band shifts, crystallinity, functional groups, and morphological improvements. As a result, pure Fe₂O₃-NPs shifted their absorption band from 296 to 347 nm after incorporating Ag. In addition to the band shift, the energy bandgap was reduced from 3.34 to 2.91 eV as a result of the band shift. Based on the XRD patterns, Fe₂O₃-NPs have an average crystalline size of 26.72 nm, while Ag/Fe₂O₃ NCs have an average crystalline size of 29.17 nm. A highly enhanced photocatalytic performance was achieved with pristine Fe₂O₃-NPs due to Ag integration, and MB dye degradation was increased to 92.97 % from 72 %. Gram-positive and Gram-negative bacteria were killed by Ag/Fe₂O₃-NCs. The zone of inhibition for Ag/Fe₂O₃-NCs against <em>B. cereus</em>, <em>S. aureus</em>, <em>S. typhi</em>, and <em>E. coli</em> was estimated to be 19.5 mm, 19 mm, 18 mm, and 16.2 mm, respectively. Moreover, the nanomaterials' antioxidant activities were evaluated using a DPPH scavenging assay, with the IC50 values for the antioxidant activity of Ag/Fe₂O₃-NCs calculated to be 15.38 μg/mL. Based on these results, Ag/Fe₂O₃-NCs could be used as a useful photocatalyst for water treatment, pathogenic disinfection, and antioxidant tools.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102184"},"PeriodicalIF":2.5,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A two stage approach to antibacterial activity of wastewater using annealed Zn0.5Mn0.5O nano-composites","authors":"M. Yasir Ali ,&nbsp;S. Younus ,&nbsp;N. Amin ,&nbsp;Adnan Ali ,&nbsp;Muhammad Isram ,&nbsp;S. Ikram ,&nbsp;K. Mahmood ,&nbsp;M. Junaid Dilshad","doi":"10.1016/j.rechem.2025.102192","DOIUrl":"10.1016/j.rechem.2025.102192","url":null,"abstract":"<div><div>In this manuscript, Zn_0.5Mn_0.5O nano-particles were used to treat the water of Faisalabad wastewater treatment facility using double approach, i.e. making composite with Mn metal and post growth annealing technique. Zn_0.5Mn_0.5O were synthesized using the hydrothermal method and post growth annealed at temperatures ranging from 150 to 650 °C. After the structural and bonding verification by XRD and Raman measurements, the grown samples were used to treat the wastewater. A 50 mg of Zn_0.5Mn_0.5O powder was mixed with 10 ml of wastewater and a drop of mixture was spread over LB agar plates for the plate count method to measure colony forming units (CFU) of samples. It was observed that wastewater solution containing Zn_0.5Mn_0.5O powder, which was annealed at 150 °C contained only few bacteria. But the solutions having high temperature annealed Zn_0.5Mn_0.5O nano-composites showing large colonies of pathogens. To confirm this behavior, we have also used the disc diffusion method. It was again found that Zn_0.5Mn_0.5O nano-composite annealed at 150 °C possessed the large inhabitant bacteria zone as compared to other samples. Most of the pathogens were found killed by making composition and remaining were killed by annealing process. It was also found that the anti-bacterial activity was found to be decreased with increasing annealing temperature because of occupation of oxygen vacancies, which resulted in the reduction of reactive oxygen species (ROS).</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102192"},"PeriodicalIF":2.5,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600388","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Organic formazan-based corrosion inhibitor for carbon steel in acidic medium: A synergistic experimental and theoretical study","authors":"Luay Ali Khaleel,&nbsp;Oraas Adnan Hatem,&nbsp;Duhak Ahmed Alwan","doi":"10.1016/j.rechem.2025.102160","DOIUrl":"10.1016/j.rechem.2025.102160","url":null,"abstract":"<div><div>This study presents the synthesis, characterization, and corrosion inhibition potential of a novel formazan derivative derived from a Schiff base precursor, offering a promising approach for carbon steel protection in acidic environments. The Schiff base was synthesized via the reaction of 4-aminoantipyrine with 4-(dimethylamino) benzaldehyde, followed by the generation of the formazan derivative through diazo coupling with a diazonium salt, prepared from 1-amino-2-hydroxy-4-naphthalene sulfonic acid in an acidic medium HCl, (0–5)°C. Structural characterization was conducted using Fourier-transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance (¹H NMR), and carbon nuclear magnetic resonance (¹³C NMR) to confirm the successful formation of the target compound.</div><div>The corrosion inhibition efficiency (IE%) of the synthesized formazan derivative was systematically evaluated on carbon steel in 1 M HCl at varying concentrations (5 × 10⁻⁵ M to 1 × 10⁻² M) and temperatures (20 °C to 50 °C). The inhibitor demonstrated a remarkable efficiency increase from 53.6 % at 5 × 10⁻⁵ M to 91.5 % at 1 × 10⁻² M at 20 °C, with electrochemical analyses confirming its mixed-type inhibition behavior, affecting both anodic and cathodic reactions.</div><div>To gain deeper molecular insights, quantum chemical calculations (PM3 method) were employed, revealing that protonation of the formazan derivative significantly modulates its electronic properties, reducing the energy gap and chemical hardness while enhancing chemical softness and electrophilicity. These findings suggest that the protonated form exhibits superior charge transfer capabilities, facilitating strong interactions with the carbon steel surface and contributing to its inhibition efficiency.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102160"},"PeriodicalIF":2.5,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of shaped V/HY zeolite catalysts in a continuous oxidative-adsorptive desulfurization of dibenzothiophene: Effects of kaolin and pseudo-boehmite as binders","authors":"Mojtaba Rahimzadeh ,&nbsp;Golshan Mazloom ,&nbsp;Farhad Banisharif","doi":"10.1016/j.rechem.2025.102189","DOIUrl":"10.1016/j.rechem.2025.102189","url":null,"abstract":"<div><div>A continuous oxidative/adsorptive desulfurization process was developed in a fixed bed reactor filled with shaped catalysts to explore influences of different binders on textural properties acidity of catalysts and hence their performance in the desulfurization of model oil containing 1000 ppmw dibenzothiophene (DBT). The employed catalysts were vanadium/HY zeolite shaped in the cylindrical form with different amounts of kaolin (KL) and pseudo-boehmite (PB) as binders. In contact with binders, the properties of the zeolite alter and the interaction mechanism of the zeolite and binders remains to be studied. Obtained results revealed that binder incorporation had negative effects on the micropores of the zeolite, but in different degrees. PB with smaller sizes could penetrate and block the micropores leading to the significant decrease in the surface area. But KL with larger particle sizes decreased the micropore volume to a lesser extent. In addition, the mesopore volume of the catalysts improved significantly by binder incorporation due to the particle pilling. The zeolite structure was damaged by PB incorporation via removing tetrahedrally coordinated aluminium from the zeolite framework, and lead to increasing weak acidic sites. Whereas, bounding with KL decreased the acidic properties of the catalyst by partially neutralization. KL-bounded samples exhibited poor activity and stability, possibly due to the creating impenetrable outer layer, which hinders DBT diffusion. The most outstanding catalytic performance was obtained with 33 wt% of PB, which contained well-developed mesopore structure and more weak acidic sites, and 91.6 % (DBT) removal was attained at mild conditions using tert-butyl hydroperoxide oxidant.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102189"},"PeriodicalIF":2.5,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the antimicrobial activity of some new Quinazolindione-anchored Pyrazole, Chromene and/or Furo[2,3-b]indole hybrids through Acylthiourea conjugate: Synthesis, molecular docking, Semiempirical calculations and ADMET prediction","authors":"Aboubakr H. Abdelmonsef ,&nbsp;Amal O.A. Ibrahim ,&nbsp;Hesham M. Alsoghier ,&nbsp;Huda R.M. Rashdan ,&nbsp;Ahmed M. Mosallam ,&nbsp;Ahmed Khodairy","doi":"10.1016/j.rechem.2025.102175","DOIUrl":"10.1016/j.rechem.2025.102175","url":null,"abstract":"<div><div>Due to the current need to identify novel and potent drug candidates for treating diseases caused by bacterial and fungal strains. Herein, in this article, our goal is to identify possible potential antimicrobial candidates. The present work includes design and prepare three new series of quinazolindione-based acylthiourea incorporating five and/or six membered rings such as pyrazole, furo[2,3-<em>b</em>]indole and chromene moieties <strong>3–8</strong>, in an effort to investigate their potential antimicrobial properties. The starting compound <strong>2</strong> has been synthesized by reaction of benzoyl chloride derivative <strong>1</strong> with cyanoacetic acid hydrazide and ammonium thiocyanate <em>via</em> one pot three components reaction. Additionally, Knӧvenagel condensation of <strong>2</strong> with various heteroaromatic/ aromatic aldehydes and/or aromatic ketone yielded quinazolin-2,4-diones-anchored acylthiourea conjugate with N/O heterocycles <strong>3–8</strong> in good yields ranging from 60 to 75 %. Their chemical structures were authenticated utilizing multispectroscopic techniques such as IR, ¹H-&amp; ¹³C NMR and MS along with the elemental analyses. Further, the antimicrobial potential of the products was <em>in vitro</em> assessed against different bacterial and fungal pathogenic strains. The results revealed that compounds <strong>3b</strong> and <strong>3c</strong> demonstrated the strongest inhibitory effects against the tested microbial strains at low concentrations. Alongside, virtual screening based on molecular docking studies was further performed on the newly synthesized quinazolin-2,4-diones towards the enzymes <em>Staphylococcus aureus</em> tyrosyl-tRNA synthetase (TyrRS), <em>Pseudomonas aeruginosa</em> lipase enzyme and <em>Candida albicans</em> dihydrofolate reductase (<em>C. albicans</em> DHFR), using ciprofloxacin and nystatin as antibacterial and antifungal standard drugs, respectively. Further, structure activity relationship (SAR) for <strong>3b</strong> and <strong>3c</strong> was rationalized by investigating the effect of substituents on inhibitory potential. A semiempirical modeling was performed for geometric optimization of the best docked molecules. Our work recommends that compound <strong>3b</strong> and <strong>3c</strong> could be promising leads for development of potent antimicrobial agents.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102175"},"PeriodicalIF":2.5,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}