ChemistrySelect最新文献_第3页

Synthesis, Spectroscopic and Crystal Structures, Hirshfeld Surface Analysis, and DNA Interaction Properties with Modelling Studies of a Novel Hydrazone–Oxime Ligand

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-09 DOI: 10.1002/slct.202400741

Sultan Kıncal, Tuncer Hökelek, Talip Zengin, Cansu Topkaya, Ramazan Güp

{"title":"Synthesis, Spectroscopic and Crystal Structures, Hirshfeld Surface Analysis, and DNA Interaction Properties with Modelling Studies of a Novel Hydrazone–Oxime Ligand","authors":"Sultan Kıncal, Tuncer Hökelek, Talip Zengin, Cansu Topkaya, Ramazan Güp","doi":"10.1002/slct.202400741","DOIUrl":"https://doi.org/10.1002/slct.202400741","url":null,"abstract":"The title compound, a novel hydrazone-oxime ligand, was synthesized through the condensation of p-methoxyisonitrosophenylhydrazine and 5-acetyl-1,3-dimethylbarbituric acid. Spectroscopic techniques and single crystal X-ray crystallography confirmed its (─C─NH) tautomeric form and monoclinic structure with a P21/n space group. Centrosymmetric dimers stabilized by C─H⋯O and O─H⋯O hydrogen bonds formed a 3D supramolecular architecture. Hirshfeld surface analysis identified H⋯H and H⋯O/O⋯H interactions as key contributors to crystal packing, emphasizing hydrogen bonding and van der Waals forces. The ligand showed strong DNA-binding affinity, primarily through groove binding, as evidenced by hypochromic shifts in UV–vis spectroscopy upon interaction with CT-DNA. Competitive binding experiments with groove binders DAPI and methyl green confirmed preferential binding to the DNA minor groove. Molecular docking studies supported these findings, revealing the ligand's minor groove binding stabilized by hydrogen bonds, with a calculated binding energy of −8.343 kcal/mol. DNA cleavage assays showed efficient cleavage under oxidative and hydrolytic conditions, analyzed through agarose gel electrophoresis. Radical scavenging studies highlighted the involvement of oxidative radicals and hydroxyl species in the cleavage mechanism. These findings suggest the ligand's potential for applications in DNA-targeted therapeutic and diagnostic research.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801793","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}

引用次数: 0

Sol-Gel Synthesized SiO2 Supported Ni-Al LDH Nanocomposite Based Mixed-Metal Oxide Catalyst for the Conversion of High GWP Gas From N2O to N2 and O2 基于溶胶-凝胶合成的二氧化硅支撑 Ni-Al LDH 纳米复合材料混合金属氧化物催化剂用于将高 GWP 气体从 N2O 转化为 N2 和 O2

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202500045

Pinky Saikia, Rajib Lochan Goswamee

{"title":"Sol-Gel Synthesized SiO2 Supported Ni-Al LDH Nanocomposite Based Mixed-Metal Oxide Catalyst for the Conversion of High GWP Gas From N2O to N2 and O2","authors":"Pinky Saikia, Rajib Lochan Goswamee","doi":"10.1002/slct.202500045","DOIUrl":"https://doi.org/10.1002/slct.202500045","url":null,"abstract":"Layered Double Hydroxides (LDH) are the 2D nanomaterials having the general formula [M1-x2+Mx3+(OH)2]x+[Ax/n]n−.mH2O. They become one of the most promising catalysts for various applications because of their many unique properties, which include high surface area, uniform atomic level distribution, and acid-base bifunctionality. In this work metal acetylacetonate was used as a precursor to synthesize Ni-Al and its SiO2-supported product by the nonaqueous sol-gel method. PXRD, FT-IR, TGA, BET surface area and pore volume analysis, Zeta potential, particle size analysis, SEM, TEM, and EDS analysis were used to characterize them. The mixed-metal oxides were obtained by calcinations of the synthesized LDHs at 450 °C. The resulting mixed metal oxide was subsequently employed as a catalyst for the N2O decomposition process. When the SiO2: LDH ratio varied, these catalysts showed improved N2O decomposition at 450 °C with the changes of SiO2: LDH ratio. In the presence of SiO2: LDH ratios of (2:1) and (1:2), around 99.5% of N2O conversion was noted.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793537","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}

引用次数: 0

Room Temperature Synthesis of Visible Light Active PANI/BiOBr Z-Scheme Heterojunction for the Photocatalytic Degradation of Rhodamine B 室温合成用于光催化降解罗丹明 B 的可见光活性 PANI/BiOBr Z 型异质结

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202405902

Rajesh Kumar, Swadhin Kumar Jena, Million Mulugeta Habtegbrel, Rituporn Gogoi, Astha Singh, Prem Felix Siril

{"title":"Room Temperature Synthesis of Visible Light Active PANI/BiOBr Z-Scheme Heterojunction for the Photocatalytic Degradation of Rhodamine B","authors":"Rajesh Kumar, Swadhin Kumar Jena, Million Mulugeta Habtegbrel, Rituporn Gogoi, Astha Singh, Prem Felix Siril","doi":"10.1002/slct.202405902","DOIUrl":"https://doi.org/10.1002/slct.202405902","url":null,"abstract":"Photocatalytic degradation using freely available sun light is one of the crucial approaches in remediation of persistent organic pollutants, such as rhodamine B (RhB). Developing effective photocatalysts is one of the key challenges in meeting such sustainable development goals. In this study, a series of binary composite photocatalysts of bismuth oxybromide (BiOBr) with varying amounts of polyaniline (PANI) were synthesized at room temperature. The nanocomposite, with 9 wt % of PANI (PB-70) displayed enhanced photocatalytic performance for the degradation of RhB dye when compared to bare PANI and BiOBr, under visible light. The degradation of 20 ppm RhB reached 100% in about 30 min using PB-70 as the photocatalyst. Moreover, complete mineralization of RhB also could be achieved using PB-70. Predominant involvement of superoxide ion (•O2─) radicals along with lower contributions from holes (h+) and hydroxyl (•OH) radicals was evident from the scavenger studies. Enhanced photophysical properties of PB-70 were confirmed, when compared to PANI and BiOBr. Formation of a Z-scheme heterojunction between PANI and BiOBr in the PB-70 was thus, found to be the reason for the enhanced photocatalytic activity.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793534","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}

引用次数: 0

Anti-Inflammatory and Anticancer Activities of New Monocyclic Indolo β-Lactam Hybrids

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202405314

Saeedeh Ghaffari, Aliasghar Jarrahpour, Jean Michel Brunel, Banafsheh Rastegari, Elham Riazimontazer, Edward Turos

{"title":"Anti-Inflammatory and Anticancer Activities of New Monocyclic Indolo β-Lactam Hybrids","authors":"Saeedeh Ghaffari, Aliasghar Jarrahpour, Jean Michel Brunel, Banafsheh Rastegari, Elham Riazimontazer, Edward Turos","doi":"10.1002/slct.202405314","DOIUrl":"https://doi.org/10.1002/slct.202405314","url":null,"abstract":"The diastereoselective synthesis of N-protected indolo β-lactam hybrids 5a-n by a classic [2 + 2] Staudinger reaction and the study of their anti-inflammatory and anticancer activities are reported in this paper. The structures of these new compounds were confirmed based on IR, 1H NMR, 13C NMR spectral data, and elemental analysis. The diastereoselectivity (cis stereoisomer) of these novel β-lactam hybrids was confirmed based on 1H NMR. The in-vitro anti-inflammatory activity was investigated for these synthesized compounds. Compounds 5b, 5d, 5m, and 5n showed good anti-inflammatory activities. Compound 5d with an anti-inflammatory ratio of >53.70 was the most active one compared to dexamethasone with an anti-inflammatory ratio of 37.78 as reference. The molecular docking studies revealed that 5d displayed the best score among the synthesized compounds, indicating a potentially stronger and more stable binding with the iNOS enzyme's active site. Therefore, it can be regarded as a potential candidate for anti-inflammatory purposes. In anticancer studies, imines 4b and 4c exhibited the most activity against A549 (lung), AGS (gastric), and MDA-MB-468 (breast) cancer cell lines. Imine 4b (IC50 of 14.17, 10.95, 12.49 µM), showed more activity than the reference, Cisplatin (IC50 of 20.76, 14.95, 20.97 µM) toward these cell lines respectively. Indolo β-lactams, 5h and 5l exhibited good activity toward the AGS cell line. Both compounds 4c and 5l with an allyl group had a less toxic effect than 4b and 5h having a benzyl group.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801415","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}

引用次数: 0

Mediation of Electrocatalytic CO2 Reduction by Electrodeposited Cu2O@Cu Hierarchical Polyhedrals

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202500050

Zhen Wang, Yixiang Zhao, Junhao Tang, Weirui Chen, Xukai Li, Gaozu Liao, Laisheng Li, Jing Wang

引用次数: 0

Biochemical and Computational Insights into the Therapeutic Potencies of Quinoline Appended Imidazole Compounds

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202500191

Nagarjuna Prakash Dalbanjan, Dr. Lokesh Bheemayya, Dr. Karuna Korgaonkar, Arihant Jayawant Kadapure, B.K. Kiran, Prof. Ravindra R. Kamble, Dr. S. K. Praveen Kumar

{"title":"Biochemical and Computational Insights into the Therapeutic Potencies of Quinoline Appended Imidazole Compounds","authors":"Nagarjuna Prakash Dalbanjan, Dr. Lokesh Bheemayya, Dr. Karuna Korgaonkar, Arihant Jayawant Kadapure, B.K. Kiran, Prof. Ravindra R. Kamble, Dr. S. K. Praveen Kumar","doi":"10.1002/slct.202500191","DOIUrl":"https://doi.org/10.1002/slct.202500191","url":null,"abstract":"Diabetes is a complex metabolic disorder characterized by oxidative stress and chronic inflammation, necessitating the development of multifunctional therapeutic agents. This study evaluates the in vitro and in silico antihyperglycemic, antioxidant, and anti-inflammatory activities of four 3-(4,5-diaryl-1H-imidazol-2-yl)quinoline-2-amine derivatives (a–d). Among them, compound (a) exhibited strong antihyperglycemic activity, with significant α-amylase inhibition (IC50 = 132.55 ± 4.12 µg/mL) and enhanced glucose uptake in yeast cells (IC50 = 126.32 ± 3.48 µg/mL). Compound (d) showed superior antioxidant (IC50 = 42–44 µg/mL) and anti-inflammatory (IC50 = 132.55 ± 4.12 µg/mL) properties. Molecular docking against α-amylase and PPAR-γ confirmed strong binding interactions for all compounds, with compound (a) showing the collectively better affinity (−10 kcal/mol and −11.1 kcal/mol). Further, molecular dynamics in normal mode analysis validated its stability and functional potential. The ADMET predictions suggested favorable pharmacokinetics, especially for compounds (a) and (b). The findings suggest that compound (a) has significant potential as a lead molecule for antihyperglycemic treatment with moderate antioxidant and anti-inflammatory properties. Compound (b) also shows promise, albeit with slightly lower bioactivity. Despite these promising findings, none of the tested compounds outperformed the efficacy of standard drugs in any of the in vitro assays, indicating the need for further structural optimization to enhance their therapeutic potential.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793530","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}

引用次数: 0

A Diversity-Oriented Multicomponent Approach to Novel Fused Nitrogen Heterocycles Using 6-Aminoindazole

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202405751

Hiren R. Chaudhary, Vivek K. Gupta, Divyang M. Patel

{"title":"A Diversity-Oriented Multicomponent Approach to Novel Fused Nitrogen Heterocycles Using 6-Aminoindazole","authors":"Hiren R. Chaudhary, Vivek K. Gupta, Divyang M. Patel","doi":"10.1002/slct.202405751","DOIUrl":"https://doi.org/10.1002/slct.202405751","url":null,"abstract":"We present a novel, efficient, eco-friendly sonochemical strategy for the synthesis of fused nitrogen heterocycles via Brønsted acid-promoted, one-pot multicomponent reactions (MCRs). This method involves the rapid assembly of 6-aminoindazole, aryl aldehydes, and 1,3-cyclodione derivatives (barbituric acid, dimedone, and 1,3-dimethyl barbituric acid) under mild and identical reaction conditions. The approach delivers a diverse range of highly functionalized heterocyclic frameworks, including 11-phenyl-1,6,7,11-tetrahydro-8H-pyrazolo[3,4-f]pyrimido[4,5-b]quinoline-8,10(9H)-dione, 8,8-dimethyl-11-phenyl-1,6,7,8,9,11-hexahydro-10H-pyrazolo[3,4-a]acridin-10-one, and 7,9-diphenyl-1,6,7,9-tetrahydro-2′H-spiro[pyrazolo[3,4-f]quinoline-8,5′-pyrimidine]-2′,4′,6′(1′H,3′H)-trione derivatives. The molecular structures of these compounds were unambiguously confirmed through 1H-NMR, 13C-NMR and single-crystal X-ray diffraction (SC-XRD) analysis. Additionally, control experiments provided valuable mechanistic insights into the reaction pathway. This protocol stands out for its efficiency, high yields, and broad functional group tolerance, making it a versatile tool for diversity-oriented synthesis in modern heterocyclic chemistry.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793586","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}

引用次数: 0

Synthesis and Characterization of Fe3O4@L-Arginine Magnetic Nanocatalyst Immobilized on Nickel Oxide for One-Pot Ultrasound-Assisted Synthesis of 3,4-Dihydropyrimidin-2(1H)-ones

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202405863

Santosh A. Fuse, Somnath C. Dhawale, Akash K. Tapre, Balaji B. Mulik, Raviraj P. Dighole, Bhaskar R. Sathe, Balaji R. Madje

{"title":"Synthesis and Characterization of Fe3O4@L-Arginine Magnetic Nanocatalyst Immobilized on Nickel Oxide for One-Pot Ultrasound-Assisted Synthesis of 3,4-Dihydropyrimidin-2(1H)-ones","authors":"Santosh A. Fuse, Somnath C. Dhawale, Akash K. Tapre, Balaji B. Mulik, Raviraj P. Dighole, Bhaskar R. Sathe, Balaji R. Madje","doi":"10.1002/slct.202405863","DOIUrl":"https://doi.org/10.1002/slct.202405863","url":null,"abstract":"In this work, we synthesized a heterogeneous magnetic nanocatalyst using iron oxide (Fe3O4) surface-modified with L-arginine@NiO (Fe3O4@L-Arg@NiO). Several characterization techniques such as fourier transform infrared (FT-IR), field emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), high-resolution transmission electron microscopy (HR-TEM), electron dispersion spectra (EDS) and thermogravimetric analysis (TGA) were used to extensively analyze its structural and morphological properties. The Fe3O4@L-Arg@NiO nanocatalyst was subjected to the one-pot multi-component synthesis of 3,4-dihydropyrimidin-2-(1H)-ones derivatives under solvent-free conditions. It was determined that nanocatalyst Fe3O4@L-Arg@NiO demonstrating desired product 3,4-dihydropyrimidin-2-(1H)-ones with 85%–95% yield, in shorter reaction time. Furthermore, simple work-up, reusability of the catalyst up to five cycles and sustainability of the catalyst are characteristic features of this environment friendly protocol.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801477","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}

引用次数: 0

Biosynthesis of Silver Nanoparticles on Polypropylene Nonwovens: towards Antimicrobial Protection 在聚丙烯无纺布上生物合成银纳米粒子：实现抗菌保护

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202500376

Darka Marković, Brigita Tomšič, Andrea Zille, Ana Isabel Ribeiro, Tatjana Ilic-Tomic, Vanja Tadić, Barbara Simončič, Maja Radetić

{"title":"Biosynthesis of Silver Nanoparticles on Polypropylene Nonwovens: towards Antimicrobial Protection","authors":"Darka Marković, Brigita Tomšič, Andrea Zille, Ana Isabel Ribeiro, Tatjana Ilic-Tomic, Vanja Tadić, Barbara Simončič, Maja Radetić","doi":"10.1002/slct.202500376","DOIUrl":"https://doi.org/10.1002/slct.202500376","url":null,"abstract":"The utilization of disposable face masks is an essential approach to mitigate the transmission of microorganisms. Composed mainly of polypropylene (PP) nonwoven material, these masks do not exhibit any antimicrobial properties. This study examines the feasibility of employing Ag-based nanoparticles (NPs) as an antimicrobial agent. To activate the chemically inert PP samples, corona discharge was applied at atmospheric pressure. Subsequently, a sol-gel coating with (3-aminopropyl) triethoxysilane was performed, which introduced amino groups necessary for the absorption of silver ions. The in situ biosynthesis of Ag-based NPs was conducted using extracts from Cannabis sativa L., Cannabaceae, and Paliurus spina-christi Mill., Rhamnaceae. Morphological and chemical changes were evaluated using FESEM, FTIR, and XPS analyses. The antimicrobial activity of the fabricated substrates was tested against the Gram-negative bacterium Escherichia coli, the Gram-positive bacterium Staphylococcus aureus, and the yeast Candida albicans. Cytotoxicity assessments were conducted utilizing HaCaT and MRC5 cell lines. Findings from FESEM and AAS revealed that the size and quantity of the synthesized NPs were influenced by the plant extract used. XPS analysis confirmed the presence of NPs as a mixture of Ag2O and AgO, which achieved a remarkable bacterial reduction of 99.9% without exhibiting cytotoxic effects.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793456","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}

引用次数: 0

Determination of the Interleukin-8 Inhibitory Properties of Naringin and Hesperidin Compounds by Molecular Dynamics 通过分子动力学确定柚皮素和橙皮甙化合物的白细胞介素-8 抑制特性

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-08 DOI: 10.1002/slct.202404718

Mohammad Y. Alshahrani, Ali G. Alkhathami, Saad Ali Alshehri, Shadma Wahab, Nazim Nasir, Sara Al Atif, Albatul Alshaikh, Subhash Chandra

{"title":"Determination of the Interleukin-8 Inhibitory Properties of Naringin and Hesperidin Compounds by Molecular Dynamics","authors":"Mohammad Y. Alshahrani, Ali G. Alkhathami, Saad Ali Alshehri, Shadma Wahab, Nazim Nasir, Sara Al Atif, Albatul Alshaikh, Subhash Chandra","doi":"10.1002/slct.202404718","DOIUrl":"https://doi.org/10.1002/slct.202404718","url":null,"abstract":"Interleukin-8 (IL-8) serves a crucial role in the development of inflammatory diseases and different types of cancers. Emerging clinical view provides the association between interleukin-8 (IL-8) and different inflammatory diseases and increased IL-8 expression triggered the moderate to severe manifestation. The active expression of IL-8 protein in tumor cells makes them a potential therapeutic target for anticancer and different disease therapy. To find possible phytoconstituents that might inhibit the IL-8 function, we have used virtual screening in this instance, utilizing an in-house library retrieved from the ESSential OIL Data Base. The molecular docking method was used to select the first hits based on their binding affinity toward IL-8. Resulting, we selected naringin and hesperidin two naturally occurring molecules that exhibit drug-like characteristics with a notable affinity, efficiency, and specificity against the IL-8 binding site with common key amino acid residues GLY6, THR10, TYR11, GLU46, and CYS48. Furthermore, the PASS analysis was used to identify the biological properties of the selected hits. These two compounds along with apoprotein were subjected to molecular dynamics (MD) simulations and post-MD trajectory analysis including RMSD, RMSF, Rg, and SASA FEL and MM-PBSA calculations. Through this integrated in silico approach, it ascertained that the two identified molecules have strong contact with IL-8 and form stable protein-ligand complexes that reflect the inhibitory effect of IL-8 activity. In vitro, in vivo and other ongoing clinical investigations can be used to further assessment of these two compounds as potential IL-8 inhibitors in the future phase.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 14","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793531","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}

引用次数: 0