Results in Chemistry最新文献

Andrographolide-encapsulated nanoliposomes with gum Arabic surface modification inhibits cervical cancer growth: In vitro and in silico approaches

IF 2.5

Results in Chemistry Pub Date : 2025-02-03 DOI: 10.1016/j.rechem.2025.102083

Rahmalillah Khairiah , Dwi Hudiyanti , Parsaoran Siahaan , Fadzilah Adibah Abdul Majid , Enny Fachriyah , Nor Hafizah Zakaria

{"title":"Andrographolide-encapsulated nanoliposomes with gum Arabic surface modification inhibits cervical cancer growth: In vitro and in silico approaches","authors":"Rahmalillah Khairiah , Dwi Hudiyanti , Parsaoran Siahaan , Fadzilah Adibah Abdul Majid , Enny Fachriyah , Nor Hafizah Zakaria","doi":"10.1016/j.rechem.2025.102083","DOIUrl":"10.1016/j.rechem.2025.102083","url":null,"abstract":"<div><div>Cervical cancer is still the most common cause of cancer-related deaths among women globally, despite improvements in screening and treatment. Although andrographolide (AND), a substance with significant anticancer properties, shows promise, its poor solubility and stability limit its usefulness in treating cervical cancer. This study used coconut liposomes (CL) modified with gum Arabic (GA) to create and optimize a liposomal formulation for AND in order to overcome these difficulties. Important parameters were evaluated, including drug release (DR), particle size (PS), zeta-potential (ζ-potential), encapsulation efficiency (EE), and liposomal morphology. High EE (87.7 % for CLAND and 92.9 % for CLANDGA) and suitable PS (66.2 nm for CLAND and 92.6 nm for CLANDGA) were shown by the optimised formulations, AND-loaded nanoliposomes (CLAND) and AND-loaded nanoliposomes modified with GA (CLANDGA). After GA was added, the ζ-potential readings showed good stability. The liposomes had a spherical shape with regulated DR (∼37 % over 72 h). The 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenylte-trazolium bromide (MTT) experiment revealed that encapsulated AND inhibited HeLa cervical cancer cells more in comparison to free AND. Strong contact was shown by the docking score and binding energy of AND binding to the HPV 18B E6 receptor, which were determined by molecular docking and dynamic simulations to be −6.72 kcal/mol and − 90.002 kJ/mol, respectively. All things considered, this study highlights the possibility of employing AND encapsulated in nanoliposomes to successfully regulate the proliferation of cervical cancer cells.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102083"},"PeriodicalIF":2.5,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143225996","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}

引用次数: 0

Comprehensive toxicity assessment of silver nanoparticles on Bacteria, human vein endothelial cells, and Caenorhabditis Elegans

IF 2.5

Results in Chemistry Pub Date : 2025-02-02 DOI: 10.1016/j.rechem.2025.102092

Bircan Dinç

{"title":"Comprehensive toxicity assessment of silver nanoparticles on Bacteria, human vein endothelial cells, and Caenorhabditis Elegans","authors":"Bircan Dinç","doi":"10.1016/j.rechem.2025.102092","DOIUrl":"10.1016/j.rechem.2025.102092","url":null,"abstract":"<div><div>Silver nanoparticles (AgNPs) exhibit concentration-dependent toxicity across multiple biological systems. In this study, it was investigated the effects of AgNPs on bacteria (<em>Escherichia coli</em> and <em>Bacillus subtilis</em>), a model organism (<em>Caenorhabditis elegans</em>), and human vein endothelial cells (HUVECs) at low concentrations (10, 30, and 50 μg/mL).</div><div>The AgNPs were synthesized using a chemical reduction method and thoroughly characterized, showing a hydrodynamic size of 55 nm, a zeta potential of −57 mV, and thermal decomposition temperatures ranging from 182 to 318 °C. Our results revealed a significant inhibition of bacterial growth (52 % at 50 μg/mL), a 25 % reduction in <em>C. elegans</em> reproduction at just 10 μg/mL, and a decrease in body bending frequency from 42 to 19 beats per minute. In HUVEC cells, the IC50 was found to be 38 μg/mL, with cellular uptake increasing proportionally to concentration after 48 h.</div><div>This study highlights the unique toxicological profile of AgNPs at low concentrations across multiple biological systems, emphasizing the importance of careful consideration for their safe use in biomedical and environmental applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102092"},"PeriodicalIF":2.5,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155932","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}

引用次数: 0

Removal of minocycline from wastewater via Co/Zn-MOFs -derived porous carbon materials as adsorbents

IF 2.5

Results in Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.rechem.2025.102094

Fuhua Wei , Peng Chen , Qinhui Ren , Qin Zhang , Wei Shang , Diaodiao Zhang , Min Li , Zhao Liang

{"title":"Removal of minocycline from wastewater via Co/Zn-MOFs -derived porous carbon materials as adsorbents","authors":"Fuhua Wei , Peng Chen , Qinhui Ren , Qin Zhang , Wei Shang , Diaodiao Zhang , Min Li , Zhao Liang","doi":"10.1016/j.rechem.2025.102094","DOIUrl":"10.1016/j.rechem.2025.102094","url":null,"abstract":"<div><div>The Co/Zn-MOFs material was synthesized successfully via the solvothermal method and then underwent calcination at 900 °C. To investigate its structural properties, multiple characterization techniques were applied, such as scanning electron microscopy (SEM), Fourier-transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), and nitrogen adsorption-desorption isotherms. These analyses aimed to assess the features of the carbon material for its efficacy in minocycline removal. The experimental findings demonstrated that the ideal conditions for maximizing minocycline adsorption on the carbon material obtained from Co/Zn-MOFs comprised a dosage of 20 mg, a solution concentration of 50 ppm, and a pH level of 10. Furthermore, kinetic studies revealed that the pseudo-second-order model accurately represented the experimental data. In conclusion, this research underscores the remarkable adsorption capability of the carbon material derived from Co/Zn-MOFs for minocycline, indicating potential applications in environmental cleanup and presenting an innovative approach for environmental preservation.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102094"},"PeriodicalIF":2.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143226195","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}

引用次数: 0

Structural study, optical properties, thermal stability, and biological activity of a non-centrosymmetric hybrid compound 3,4-Diaminopyridinium perchlorate (3,4-DAPP)

IF 2.5

Results in Chemistry Pub Date : 2025-01-31 DOI: 10.1016/j.rechem.2025.102078

Soulayma Mtar , Sameh Sellami , Nassira Chniba-Boudjada , Mohamed Boujelbene

{"title":"Structural study, optical properties, thermal stability, and biological activity of a non-centrosymmetric hybrid compound 3,4-Diaminopyridinium perchlorate (3,4-DAPP)","authors":"Soulayma Mtar , Sameh Sellami , Nassira Chniba-Boudjada , Mohamed Boujelbene","doi":"10.1016/j.rechem.2025.102078","DOIUrl":"10.1016/j.rechem.2025.102078","url":null,"abstract":"<div><div>In this work, a new hybrid compound3,4-diaminopyridinium perchlorate with the formula (C<sub>5</sub>H<sub>8</sub>N<sub>3</sub>)ClO<sub>4</sub> abbreviated 3,4-DAPP was synthesized in aqueous solution by the slow evaporation. It crystallizes in the monoclinic system, with a non-centrosymmetric space group P2<sub>1</sub> with the following parameters: a = 5.1261 (9), b = 9.3003 (17), c = 8.6659 (16) Å and β = 102.595 (7) °. However, the supramolecular structure was built from perchlorate anions (ClO<sub>4</sub>)<sup>−</sup> and diaminopyridinum organic cations (C<sub>5</sub>H<sub>8</sub>N<sub>3</sub>)<sup>+</sup> connected with hydrogen bonds to form a three-dimensional network. Fourier transform infrared (FTIR) and Raman spectra indicate that the vibrational modes correspond to both inorganic and organic entities. According to Hirschfeld's analysis, the crystal packing is mainly stabilized by the presence of hydrogen bonds O<span><math><mo>⋯</mo></math></span>H (50 %), as well as the crystal void analysis indicates the mechanical stability of the structure. Furthermore, the thermal behavior studied by (TGA-DTA) and differential calorimetry (DSC) appears to have stability up to 280 °C. Additionally, the optical properties were investigated by UV–Vis absorption and photoluminescence spectroscopy, which exhibit emission property, and a band gap energy of 3.9 eV. Finally, biological activity tests revealed that 3,4-DAPP exhibited moderate antibacterial activity, particularly against <em>Bacillus cereus</em>. However, it was less effective than 3,4-diaminopyridine (3,4-DAP) against several other bacteria, indicating that the perchlorate group in 3,4-DAPP may reduce its antimicrobial efficacy.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102078"},"PeriodicalIF":2.5,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155931","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}

引用次数: 0

Exploring the novel environmentally friendly highly hydrophobic TiO2 coating for enhanced anti-corrosion performance of steel in potential industrial applications

IF 2.5

Results in Chemistry Pub Date : 2025-01-30 DOI: 10.1016/j.rechem.2025.102087

Haewon Byeon , J. Sunil

{"title":"Exploring the novel environmentally friendly highly hydrophobic TiO2 coating for enhanced anti-corrosion performance of steel in potential industrial applications","authors":"Haewon Byeon , J. Sunil","doi":"10.1016/j.rechem.2025.102087","DOIUrl":"10.1016/j.rechem.2025.102087","url":null,"abstract":"<div><div>In this study, the structural and morphological properties and the corrosion resistance of mild steel (MS) plates were enhanced through the development of titanium dioxide (TiO<sub>2</sub>) nanoparticles applied using the doctor blade coating method. X-ray diffraction (XRD) analysis, Rietveld refinement, and Fourier-transform infrared spectroscopy (FTIR) confirmed the successful synthesis of TiO<sub>2</sub> nanoparticles. The TiO<sub>2</sub> nanoparticles were bound to hydroxyl and carboxyl functional groups through electrostatic interactions. Field emission scanning electron microscopy (FESEM) images revealed the nanoparticles' minor agglomeration and spherical morphology. Additionally, particle size analysis showed a distribution range between 45 and 50 nm, with an average size of 48.56 nm. Surface wettability analysis demonstrated enhanced aqueous repellence of the MS plates after TiO<sub>2</sub> coating, particularly in NaCl, HCl, and KOH electrolytes. In addition, the TiO<sub>2</sub> nanoparticle coatings exhibited optimized nano-hardness values of 2.79 GPa, 1.51 GPa, and 2.89 GPa after electrochemical analysis, indicating an increase compared to the values measured before the electrochemical studies. The TiO<sub>2</sub>-coated MS samples exhibited significantly improved corrosion resistance compared to bare MS samples under 1 M H<sub>2</sub>SO<sub>4</sub>, 3 M KOH, and 3.5 wt% NaCl electrolytes. Potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) results revealed that the TiO<sub>2</sub> coating achieved the lowest corrosion current density (1.7839 μA/cm<sup>2</sup>) and the highest protection efficiency (80.24 %) in NaCl electrolyte. Furthermore, EIS analysis indicated that the TiO<sub>2</sub> coating effectively impeded electrolyte penetration to the substrate, thereby providing superior corrosion resistance.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102087"},"PeriodicalIF":2.5,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155100","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}

引用次数: 0

Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies

IF 2.5

Results in Chemistry Pub Date : 2025-01-29 DOI: 10.1016/j.rechem.2025.102081

Hatun A. Alomar , Wafaa M. El Kady , Asmaa A. Mandour , Amany A. Naim , Neveen I. Ghali , Taghreed A. Ibrahim , Noha Fathallah

{"title":"Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies","authors":"Hatun A. Alomar , Wafaa M. El Kady , Asmaa A. Mandour , Amany A. Naim , Neveen I. Ghali , Taghreed A. Ibrahim , Noha Fathallah","doi":"10.1016/j.rechem.2025.102081","DOIUrl":"10.1016/j.rechem.2025.102081","url":null,"abstract":"<div><div>This study utilizes artificial intelligence and machine learning to enhance drug discovery, focusing on the antidiabetic effects of <em>Salvia splendens</em> leaf extract among the global epidemic of diabetes mellitus. Employing the SMOTE oversampling strategy confirmed that the generated dataset mirrored the activity pattern of the original data. An ADMET analysis of twelve compounds indicated that most complied with Lipinski's rule of five, demonstrating favorable oral bioavailability and safety profiles, except for two compounds, luteolin7-<em>O</em>-(4″,6″-di-<em>O-α-</em>L-rhamno-pyranosyl)-<em>β</em>-D-glucopyranoside and apigenin-7-<em>O-β</em>-D-rutinoside, which exhibited low solubility. Molecular docking studies on <em>α</em>-glucosidase and protein tyrosine phosphatase 1B revealed that compound <strong>4</strong> had the highest binding energy, surpassing that of the standard drug rosiglitazone. Molecular dynamic simulation studies indicated greater stability of docked <em>α</em>-glucosidase compared to tyrosine phosphatase after docking with the promising compounds. Overall, the findings highlight the potential of phenolic compounds from <em>S. splendens</em> as candidates for Type 2 diabetes management.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102081"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155930","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}

引用次数: 0

Significance of C-11 Methoxylation in desymmetrization of Cephalostatins

IF 2.5

Results in Chemistry Pub Date : 2025-01-29 DOI: 10.1016/j.rechem.2025.102079

Mansour M. Nawasreh

{"title":"Significance of C-11 Methoxylation in desymmetrization of Cephalostatins","authors":"Mansour M. Nawasreh","doi":"10.1016/j.rechem.2025.102079","DOIUrl":"10.1016/j.rechem.2025.102079","url":null,"abstract":"<div><div>Aiming on targeting cephalostatin 1, a potentially active anti-tumor marine natural product structured as a bis-steroidal pyrazine BSP, significant efforts invested to synthesize a closed structure. Herein, the effect of introducing α-configurated methoxy group at C-11 on the chemistry of symmetrical BSP system is under focus. The significance of directing various reagents either to the methoxy half or to the methoxy-free half of this complicated BSP is highlighted. Several nucleophilic additions as sodium borohydride reduction, carbonyl oximation, nucleophilic addition of hydrazine derivatives and the reaction with Wittig-ylid were directed specifically to the methoxy-free half. However, F-ring opening process as well as hydroboration of ring-D double bond was directed selectively toward the methoxy half. In both cases, these processes led to a chemoselective/specific product. Moreover, the development of a mild demethoxylation reaction to remove the methoxy group, whenever wanted, gives us more ability and flexibility in controlling successive reactions and hence to <em>play</em> in any part of the <em>playground</em>. Both methoxylation and demethoxylation of C-11 are novel approaches applied in the cephalostatin research area. Thus, building up of a multi-step synthetic strategy to achieve the targeted molecule is now more possible.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102079"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155103","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}

引用次数: 0

Nanoparticle-based drug delivery system for Oral Cancer: Mechanism, challenges, and therapeutic potential

IF 2.5

Results in Chemistry Pub Date : 2025-01-29 DOI: 10.1016/j.rechem.2025.102068

Nurhasni Hasan , Maryam Aftab , Muneeb Ullah , Phuong Tram Nguyen , Rina Agustina , Yulia Yusrini Djabir , Theofilus A. Tockary , Satoshi Uchida

{"title":"Nanoparticle-based drug delivery system for Oral Cancer: Mechanism, challenges, and therapeutic potential","authors":"Nurhasni Hasan , Maryam Aftab , Muneeb Ullah , Phuong Tram Nguyen , Rina Agustina , Yulia Yusrini Djabir , Theofilus A. Tockary , Satoshi Uchida","doi":"10.1016/j.rechem.2025.102068","DOIUrl":"10.1016/j.rechem.2025.102068","url":null,"abstract":"<div><div>Oral cancer represents a major global health concern, characterized by high mortality rates attributed to late diagnosis and the constraints of traditional treatment methods. Chemotherapeutic, and radiotherapeutic methods frequently lead to significant side effects, elevated recurrence rates, and inadequate targeting. Recent advancements in nanotechnology provide innovative, targeted therapeutic strategies that enhance bioavailability and decrease toxicity. This review provides an overview of nanoparticle applications in oral cancer therapy, outlining mechanisms, advantages, limitations, and potential clinical impacts. Nanoparticles, encompassing organic, inorganic, and hybrid types (combined organic and inorganic materials), are investigated for their distinct properties in targeted drug delivery, with the objective of addressing existing therapeutic challenges. Despite encouraging preclinical results, issues related to nanoparticle stability, safety, and regulatory considerations remain, necessitating additional research to connect experimental outcomes with clinical applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102068"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155933","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}

引用次数: 0

Comprehensive multispectral and computational study of isoxazolidine derivative ‘ISoXD3’: Synthesis, spectral characteristics, DNA binding, and comparative effects of allyl and propargyl groups on optical properties

IF 2.5

Results in Chemistry Pub Date : 2025-01-29 DOI: 10.1016/j.rechem.2025.102080

Ibrahim A. Alhagri , Siwar Ghannay , Norah A. Al-Suwailem , Rania Hussien Al-Ashwal , Sadeq M. AlHazmy , Sabri Messaoudi , Kaiss Aouadi

{"title":"Comprehensive multispectral and computational study of isoxazolidine derivative ‘ISoXD3’: Synthesis, spectral characteristics, DNA binding, and comparative effects of allyl and propargyl groups on optical properties","authors":"Ibrahim A. Alhagri , Siwar Ghannay , Norah A. Al-Suwailem , Rania Hussien Al-Ashwal , Sadeq M. AlHazmy , Sabri Messaoudi , Kaiss Aouadi","doi":"10.1016/j.rechem.2025.102080","DOIUrl":"10.1016/j.rechem.2025.102080","url":null,"abstract":"<div><div>In this article, we have synthesized and examined the spectral properties of the isoxazolidine derivative ISoXD3, particularly its UV–Visible and fluorescence spectra. ISoXD3 shows a strong absorbance peak at 228 nm (S₀ → S₂ transition) and another at 290 nm (S₀ → S₁ transition). The absorption spectra are stable in n-hexane and methanol but shift bathochromically in water due to hydrogen bonding. A notable Stokes shift of about 129 nm is observed in ethanol, indicating vibrational relaxation. The emission spectrum exhibits a 34 nm red shift related to the solvatochromic effect, highlighting solvent interactions. Increased solvent polarity decreases fluorescence intensity and quantum yield, suggesting significant solvation effects. Additionally, substituting the propargyl group with an allyl group in ISoXD3 in ethanol decreases excited-state stabilization but increases fluorescence intensity due to reduced steric hindrance and enhanced electronic transitions. Transitions were studied using DFT. This study investigates the interaction between the synthesized compound ISoXD3 and DNA using UV–Vis and fluorescence spectra. The UV–Vis spectral analysis revealed a red shift and hyperchromic effect, suggesting intercalative binding between ISoXD3 and DNA. EB displacement experiments further supported the intercalation hypothesis, showing a 50.6 % reduction in EB-DNA fluorescence. Docking studies have shown a favorable interaction of the molecule with DNA. Quenching analysis revealed static quenching behavior with a Stern-Volmer constant K<sub>sv</sub> = 4.91 × 10<sup>3</sup> M<sup>−1</sup>, a quenching rate constant k<sub>q</sub> = 2.45 × 10<sup>11</sup> M<sup>−1</sup> s<sup>−1</sup> and binding constant K<sub>b</sub> = 1.44 × 10<sup>4</sup> M.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102080"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155070","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}

引用次数: 0

Synthesis, biological evaluation, molecular docking, and DFT calculation of novel 4-(1H-indol-3-yl)-3-methyl-1-phenyl-1H-furo[2,3-c]pyrazole derivatives

IF 2.5

Results in Chemistry Pub Date : 2025-01-28 DOI: 10.1016/j.rechem.2025.102074

Mahmoud Nassiri , Jaber Salehzadeh , Sahar Mohajeri

{"title":"Synthesis, biological evaluation, molecular docking, and DFT calculation of novel 4-(1H-indol-3-yl)-3-methyl-1-phenyl-1H-furo[2,3-c]pyrazole derivatives","authors":"Mahmoud Nassiri , Jaber Salehzadeh , Sahar Mohajeri","doi":"10.1016/j.rechem.2025.102074","DOIUrl":"10.1016/j.rechem.2025.102074","url":null,"abstract":"<div><div>A new series of 4-(1<em>H</em>-indol-3-yl)-3-methyl-1-phenyl-1<em>H</em>-furo[2,3-<em>c</em>]pyrazole derivatives were efficiently designed and prepared using a simple and novel route in excellent yields by multi-component reactions between 3-methyl-1-phenyl-2-pyrazolin-5-one, aryl glyoxals, and indoles. These reactions proceeded in acetone at reflux under catalyst-free conditions in the presence of triethylamine as a base for 2 h. The structure of all of the synthesized products was exhaustively established by NMR, IR, EI-MS, and elemental analyses. In addition, an extensive theoretical study was carried out such as density functional theory (DFT) calculation carried out at the B3LYP/6–311++G (d, p) level of theory, theoretical predictions of biological activities, and molecular docking. Compound <strong>4</strong><strong>g</strong> demonstrated IC<sub>50</sub> values of 0.036 ± 0.002 μ<em>M</em> and 0.046 ± 0.002 μ<em>M</em>, respectively, against MCF-7 and A549 cell lines. Among the all studied compounds, the best docking results were related to <strong>4</strong><strong>g</strong> displayed. In fact, this compound had the most negative ΔG<sub>bind</sub> (−9.21 <em>kcal/mol</em>) that showed favorable interactions with the key amino acid residues at active site of EGFR receptor. The study successfully introduces a series of furo[2,3-<em>c</em>]pyrazole derivatives with promising biological activity, especially compound <strong>4</strong><strong>g</strong>, which shows significant anticancer potential. Its high affinity for the EGFR receptor highlights its importance in cancer treatments. This study lays the foundation for future research on advanced cancer treatments.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102074"},"PeriodicalIF":2.5,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155076","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}

引用次数: 0