ChemistrySelect最新文献_第8页

Clinical Applications of HDAC Inhibitors as Anticancer Agents in Prostate, Breast, Ovarian, and Cervical Cancers

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-24 DOI: 10.1002/slct.202405484

Saad Bakrim, Farah Atifi, Nasreddine El Omari, Younes Zaid, Tarik Aanniz, Learn-Han Lee, Gokhan Zengin, Abdelhakim Bouyahya

{"title":"Clinical Applications of HDAC Inhibitors as Anticancer Agents in Prostate, Breast, Ovarian, and Cervical Cancers","authors":"Saad Bakrim, Farah Atifi, Nasreddine El Omari, Younes Zaid, Tarik Aanniz, Learn-Han Lee, Gokhan Zengin, Abdelhakim Bouyahya","doi":"10.1002/slct.202405484","DOIUrl":"https://doi.org/10.1002/slct.202405484","url":null,"abstract":"Alongside genetic events, epigenetic processes also have a considerable impact on cancer induction and progression. Histone acetyltransferases (HATs) and histone deacetylases (HDACs) both coordinate to modulate histone modification via acetylation, an essential component of epigenetic regulation concerning gene expression. In this context, HDAC inhibition has been extensively investigated as a therapeutic approach to discovering anticancer drugs. Nevertheless, it is still highly challenging to design HDAC inhibitors (HDACis) that are successfully operational in solid tumors such as prostate, breast, ovarian, and cervical cancers. Today, some HDACis have been investigated and adopted by the U.S. Food and Drug Administration (FDA) to medically manage these malignancies, notably vorinostat, panobinostat, romidepsin, and belinostat. In addition, they promote the immune response by increasing the expression of tumor necrosis factor (TNF), interferon-gamma receptor 1 (IFN-γR1), and programmed death ligand 1 (PD-L1) in addition to other signaling pathways. A deeper comprehension of these pathways will advance our knowledge of the defects in tumor tissue while opening up opportunities for innovative and promising therapeutic strategies based on targeted cancer therapies.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143690030","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

Novel 1,3,4-Oxadiazole Acetamide Derivatives as Potential Antimicrobial Agents: Design, Synthesis, Biological Evaluation, and Molecular Modelling Studies

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-24 DOI: 10.1002/slct.202500076

Khouloud Rouzi, Imane El Houssni, Njabulo J. Gumede, Ali Alsalme, Afaf Oulmidi, Miloud El Karbane, Mustapha Bouatia, Khalid Karrouchi

{"title":"Novel 1,3,4-Oxadiazole Acetamide Derivatives as Potential Antimicrobial Agents: Design, Synthesis, Biological Evaluation, and Molecular Modelling Studies","authors":"Khouloud Rouzi, Imane El Houssni, Njabulo J. Gumede, Ali Alsalme, Afaf Oulmidi, Miloud El Karbane, Mustapha Bouatia, Khalid Karrouchi","doi":"10.1002/slct.202500076","DOIUrl":"https://doi.org/10.1002/slct.202500076","url":null,"abstract":"In this work, a series of novel 1,3,4-oxadiazole-acetamide analogs (3a-j) were designed and constructed. The newly synthesized compounds were characterized by 1H NMR, 13C NMR, and ESI-HRMS. Compounds 3a-j were evaluated for their efficacy as antimicrobial agents against a wide range of pathogenic and fungi strains. The results revealed 3a-j possessed excellent antimicrobial activities, among them, compounds 3a-3g, 3i, and 3j showed remarkable antimicrobial activity with an MIC value of 1.95 µg/mL, superior to that of positive controls. Molecular modeling techniques, such as induced fit docking (IFD) and molecular mechanics generalized born surface area (MM-GB/SA), were utilized to elucidate the binding modes and affinities of the candidate compounds. The results suggested that the most potent candidate compounds demonstrated binding to therapeutically significant bacterial drug targets, including 1KNZ, 2XCT, and 4HOE, with ΔG binding energies ranging from −44.0 to −77.49 kcal/mol. Furthermore, geometry optimization of the structures through the application of density functional theory (DFT) was performed to simulate their electronic properties, which encompass HOMO–LUMO energies/band gaps and electrostatic potential maps. The outcomes indicated that compounds 3d, 3e, 3f, and 3h exhibit nucleophilic characteristics, with heightened HOMO energies and diminished band gap energies. These findings elucidate the forces influencing the compounds' potential to inhibit the bacterial strains under study.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143690032","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

Magnetically Nanomaterial as Photocatalyst for Degraded Tetracycline under UV Light Active

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-22 DOI: 10.1002/slct.202405696

Yuan Bai, Xintong Shen, Kexin Hu, Haoyu Zheng, Jie Liu, Weiting Huang

引用次数: 0

Theoretical Investigations on [3,3] Sigma tropic Rearrangements in 1-Formyl-2-Vinyl Cyclobutane/Lactam

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-22 DOI: 10.1002/slct.202405339

Tnu Mahajan, Hitesh Sharma, Gaurav Bhargava

{"title":"Theoretical Investigations on [3,3] Sigma tropic Rearrangements in 1-Formyl-2-Vinyl Cyclobutane/Lactam","authors":"Tnu Mahajan, Hitesh Sharma, Gaurav Bhargava","doi":"10.1002/slct.202405339","DOIUrl":"https://doi.org/10.1002/slct.202405339","url":null,"abstract":"The current manuscript discusses the density functional based ab initio investigations of [3,3] oxa-Claisen rearrangement reactions involving functionalized 1-formyl-2-vinyl cyclobutane/lactam, emphasizing their expected transformations into various 8 membered heterocycles. The most feasible molecular assembly for the targeted [3,3] oxa-Claisen rearrangement of functionalized 1-formyl-2-vinyl cyclobutane/lactam has been identified. Reaction parameters, including reaction and activation energies, have been calculated and compared. The theoretical effect of various substituents (H, Ph, SO2Ph) at different positions of the tethered 4-vinyl and 3-oxa functionalities of cyclobutane/lactams has also been studied for the proposed [3,3] carba-Claisen rearrangement of 1-formyl-2-vinyl cyclobutane/lactam. Our findings suggest an energy barrier ranging from 50 to 100 kcal/mol for most rearrangements. We observed a reduction in the energy barrier of 20 to 52 kcal/mol with a polar solvent, whereas a decrease of 8 to 30 kcal/mol was noted with a nonpolar solvent. The [3,3] Claisen rearrangement of the functionalized 2-vinyl cyclobutane/lactam carba-aldehydes demonstrates an exothermic reaction.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689551","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 Coumarin-Based Reversible Fluorescent Probe for Quantitative Detection and Monitoring of Cellular Glutathione

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-22 DOI: 10.1002/slct.202500218

Shanshan Wang, Shihua Yu, Zhigang Liu, Xiaodan Zeng

引用次数: 0

Natural Psilomelane for the Activation of Persulfate to Degrade Tetracycline: Effect of the Temperature

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-22 DOI: 10.1002/slct.202404631

Shuang Chen, Zhenzhen Huang, Zhongxian Song, Yanli Mao, Hongpan Liu, Yanyan Dou, Haiyan Kang, Hanyu Jin, Qiaoyang Huang, Xuejun Duan

{"title":"Natural Psilomelane for the Activation of Persulfate to Degrade Tetracycline: Effect of the Temperature","authors":"Shuang Chen, Zhenzhen Huang, Zhongxian Song, Yanli Mao, Hongpan Liu, Yanyan Dou, Haiyan Kang, Hanyu Jin, Qiaoyang Huang, Xuejun Duan","doi":"10.1002/slct.202404631","DOIUrl":"https://doi.org/10.1002/slct.202404631","url":null,"abstract":"Tetracycline (TC) is a prominent antibiotic that remains largely unmetabolized in humans and animals, resulting in significant excretion into the environment. This poses a substantial threat to human health, highlighting the urgent necessity for effective removal of TC from water sources.A series of catalytic materials were prepared by subjecting natural psilomelane (NP) to roasting at varying temperatures and subsequently employed to activate persulfate for the degradation of tetracycline.The natural psilomelane roasted at 500 °C (NP-500) exhibited the excellent catalytic activity compared to the unroasted natural psilomelane. The removal rate of tetracycline at a concentration of 30 mg/L was 84.6% when a dosage of 0.5 g/L of catalyst and 0.5g/L of PMS was employed. Furthermore, an appropriate calcination temperature could facilitate the generation of oxygen vacancies and active metal ions (Fe, Mn), which were crucial for the formation of active oxygen. Besides, superoxide radicals (O2•−) and singlet oxygen (1O2) were the primary reactive species. And the initial pH and co-existing anion experiments showed that the NP-500/PMS system presented a wide range of potential applications. Finally, based on the LC-MS and experimental results, a possible degradation pathway and mechanistic map of TC were proposed.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689555","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

Spectroscopic and Nonlinear Optical Insights of Picolinaldehyde-Based Materials: Experimental and DFT Approach 微醛基材料的光谱和非线性光学见解：实验和 DFT 方法

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-22 DOI: 10.1002/slct.202406159

Ume Aiman, Dr. Muhammad Adeel, Sadia Jamal, Syeda Maria Hashmi, Wali Gul, Dr. Muhammad Atta Ur Rehman, Dr. Khurram Shahzad Munawar, Dr. Tansir Ahamad, Dr. Muhammad Haroon

{"title":"Spectroscopic and Nonlinear Optical Insights of Picolinaldehyde-Based Materials: Experimental and DFT Approach","authors":"Ume Aiman, Dr. Muhammad Adeel, Sadia Jamal, Syeda Maria Hashmi, Wali Gul, Dr. Muhammad Atta Ur Rehman, Dr. Khurram Shahzad Munawar, Dr. Tansir Ahamad, Dr. Muhammad Haroon","doi":"10.1002/slct.202406159","DOIUrl":"https://doi.org/10.1002/slct.202406159","url":null,"abstract":"Herein, a series of picolinaldehyde-based materials (DMeP-TFMP) were synthesized, via the decarboxylative Suzuki coupling reaction using readily accessible 2-formyl-6-pyridinoic acid, to investigate their nonlinear optical (NLO) properties. Various spectroscopic techniques like UV–vis, FT-IR, ¹H-NMR, and ¹3C-NMR were employed to elucidate the molecular structures of synthesized chromophores. Further, the density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations at M06/6-311G (d,p) level were conducted to assess their frontier molecular orbitals (FMOs), absorption properties, and nonlinear optical (NLO) insights. The DMeP displayed the minimal band gap (4.390 eV) among the studied compounds with the highest bathochromic shift (340.476 nm). The density of states (DOS) and transition density matrix (TDM) analyses validated the charge transitions from valance to conduction band. All compounds exhibited enhanced exciton dissociation rates because of low binding energy values (Eb = 0.525 to 0.572 eV). Furthermore, electron-hole analysis revealed the distribution of electron and hole densities across different atoms in the compounds, indicating significant electron-hole creation at specific atomic sites. All synthesized compounds exhibited notable linear polarizability that is, (⟨α⟩ = 2.59 × 10⁻23-3.62 × 10⁻23 esu), first hyperpolarizability (βtot = 2.87 × 10⁻3⁰−16.4 × 10⁻3⁰ esu), and second hyperpolarizability (γtot = 1.93 × 10⁻3⁵-8.44 × 10⁻3⁵ esu), highlighting their potential as efficient materials for advanced NLO applications.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689553","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

Surface Modification of Polymer Graphene Nanocomposites Issues, Routes, Quantification, and Emerging Applications: A Review

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-22 DOI: 10.1002/slct.202404581

Devyani V. Kshirsagar, Girish M. Joshi

{"title":"Surface Modification of Polymer Graphene Nanocomposites Issues, Routes, Quantification, and Emerging Applications: A Review","authors":"Devyani V. Kshirsagar, Girish M. Joshi","doi":"10.1002/slct.202404581","DOIUrl":"https://doi.org/10.1002/slct.202404581","url":null,"abstract":"Optimized surface properties of polymers are needed for the development of emerging applications. It consists of superhydrophobic and hydrophilic coating, abrasive surfaces, modern membranes, and engineering devices. The role of admix is crucial to explore the desired surface topography. We took a bird's eye view of various routes to alter the surface landscape of the polymer matrix. The interface of graphene allotrope with polymer host system demonstrated excellent surface properties co-related to the physio-chemical principle. Confirmation of altered surfaces was foreseen by novel microscopic techniques. We affiliate the different routes of polymer surface modification, micro-scale quantification of surfaces, and factors affected illustrated. Interface of functional polymer/GO matrix increased the surface wettability, phobic to phillic phase nature or vice versa, altering the surface roughness, and gradual increase in surface adhesion quantified. We consolidated a cohesive and comprehensive literature review on the surface modification of polymer graphene nanocomposites. It is the best remedy to develop surface-modified polymer for domestic applications.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689495","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 Biological Activities of Novel Quinazoline–Sulfonamide Derivatives Promising for the Treatment of Alzheimer's Disease

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-22 DOI: 10.1002/slct.202405093

Gönül Bükülmez, Samet Mert, Fikret Türkan, Mehmet Nuri Atalar, Ercan Bursal, Rahmi Kasımoğulları

{"title":"Synthesis and Biological Activities of Novel Quinazoline–Sulfonamide Derivatives Promising for the Treatment of Alzheimer's Disease","authors":"Gönül Bükülmez, Samet Mert, Fikret Türkan, Mehmet Nuri Atalar, Ercan Bursal, Rahmi Kasımoğulları","doi":"10.1002/slct.202405093","DOIUrl":"https://doi.org/10.1002/slct.202405093","url":null,"abstract":"Novel quinazoline–sulfonamide derivatives (4a-n) were synthesized and evaluated for their enzyme inhibitory activities against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) which are associated with Alzheimer's diseases (AD). The target quinazoline–sulfonamides (4a-n) were obtained via one-pot multicomponent reaction of 5-amino-1,3,4-thiadiazole-2-sulfonamide (1) with substituted benzaldehydes (2a-i) and cyclohexane-1,3-diones (3a,b) under microwave irradiation. The reactions were performed using trifluoroacetic acid (TFA) as catalyst and methanol–water mixture as green solvent. All reactions were carried out in a short period of time and the products were obtained in moderate-to-high yields and their structures were confirmed using 1H-NMR, 13C-NMR, Fourier-transform infrared (FT-IR), and mass spectroscopic techniques. AChE and BChE enzyme inhibitions were obtained from the lowest Ki and IC50 values. The lowest Ki values of compounds 4j, 4d, 4e, and 4m were determined to be 4.84 ± 1.96 µM, 6.32 ± 1.75 µM, 7.21 ± 3.27 µM, and 7.48 ± 0.42 µM against AChE, while the lowest Ki values of compounds 4d, 4f, and 4j were determined to be 4.74 ± 1.98 µM, 5.87 ± 2.11 µM, and 5.67 ± 1.96 µM against BChE, respectively. Finally, in silico molecular docking interactions were carried out by using AutoDock Vina software. The low binding energy values of the compounds (4a-4n) against AChE and BChE enzymes indicated their high inhibitory effectiveness.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689552","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

Bifunctional P-Doped Carbon Quantum Dots as Fluorometric Probes for Detection of Fe3+ and Its Antimicrobial Activity

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-21 DOI: 10.1002/slct.202404990

Shuchen Pei, Kangli Yan, Xin Hou, Jinjing Zhou, Xinan Chen, Xue Yang, Kang Luo, Xiaoran Wang, Yao Liu

引用次数: 0