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Synthesis and Molecular Docking Study of Hydrazone Schiff Bases of α-Naphthalene-Containing Alkyl Phenyl Ether Fragment as Potent α-Amylase and α-Glucosidase Inhibitors 含α-萘的烷基苯醚片段的腙席夫碱作为强效α-淀粉酶和α-葡萄糖苷酶抑制剂的合成与分子对接研究

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-08 DOI: 10.1002/slct.202402297

Tanzeela Ahmad Shah, Dr. Aftab Alam, Zainab, Mohammad Assad, Dr. Zahida Parveen, Huma Rafiq, Dr. Muhammad Ayaz, Dr. Syed Adnan Ali Shah, Dr. Abdul Latif, Dr. Mumtaz Ali, Dr. Manzoor Ahmad

{"title":"Synthesis and Molecular Docking Study of Hydrazone Schiff Bases of α-Naphthalene-Containing Alkyl Phenyl Ether Fragment as Potent α-Amylase and α-Glucosidase Inhibitors","authors":"Tanzeela Ahmad Shah, Dr. Aftab Alam,  Zainab, Mohammad Assad, Dr. Zahida Parveen, Huma Rafiq, Dr. Muhammad Ayaz, Dr. Syed Adnan Ali Shah, Dr. Abdul Latif, Dr. Mumtaz Ali, Dr. Manzoor Ahmad","doi":"10.1002/slct.202402297","DOIUrl":"https://doi.org/10.1002/slct.202402297","url":null,"abstract":"In this study, new Schiff base derivatives of α-naphthalene acetic acid containing alkyl phenyl ether fragment have been effectively synthesized through multistep reaction process, characterized by 1H-NMR and 13C-NMR spectroscopy. These derivatives have been tested for their in vitro α-amylase and α-glucosidase inhibitory activities. In the series, 8 compounds (2j, 2f, 2e, 2m, 2a, 2b, 2l, and 2c) exhibited promising α-amylase inhibition with IC50 values from 5.38 ± 0.36 to 14.59 ± 0.64 µg/mL. Similarly, in the case of α-glucosidase inhibitory activity, 10 derivatives (2e, 2f, 2j, 2m, 2b, 2c, 2i, 2d, 2a, and 2l) exhibited excellent activity having IC50 values from 6.96 ± 0.39 to 16.27 ± 0.31 µg/mL, wheras the remaining derivatives exhibited good-to-least antidiabetic potential. The ADME properties were calculated for all Schiff base derivatives using Swiss-ADME web tool. Furthermore, the docking studies identified the binding modes of the compounds.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 42","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641534","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

Theoretical Investigation of Nonlinear Optical Properties and Molecular Docking of Carbazoles Derived from Murraya Koenigii 非线性光学特性的理论研究和从蒿草中提取的咔唑类化合物的分子对接

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-08 DOI: 10.1002/slct.202404228

Neha Vishwakarma, Praful S. Patil, Prof. Nagaiyan Sekar

{"title":"Theoretical Investigation of Nonlinear Optical Properties and Molecular Docking of Carbazoles Derived from Murraya Koenigii","authors":"Neha Vishwakarma, Praful S. Patil, Prof. Nagaiyan Sekar","doi":"10.1002/slct.202404228","DOIUrl":"https://doi.org/10.1002/slct.202404228","url":null,"abstract":"In this study, the density functional theory (DFT) method is used to theoretically investigate the nonlinear optical (NLO) properties of natural carbazoles. The selected carbazoles have significant NLO characteristics. Using the B3LYP/6-311++G(d,p) and CAM-B3LYP/6-311++G(d,p) level theories, the linear optical absorption, HOMO-LUMO energy gap, molecular electrostatic potential (MEP), and dipole moments were calculated. The first hyperpolarizability (β0), second hyperpolarizability (γ), and static and dynamic linear polarizability (α0) components were computed. Electron correlation was obtained, which was compared with NLO and docking studies showing good relation with both. All carbazole compounds demonstrate good optoelectronic qualities that promote their potential use in electronic devices, as demonstrated by the frequency-dependent dynamic hyperpolarizabilities of the B3LYP/6-311++G(d,p) and CAM-B3LYP/6-311++G(d,p) functionals at 532 and 1064 nm wavelengths. The results of the molecular docking study shows that CBZ molecules exhibit a strong affinity for both Malassezia globosa (SMG1) lipase targets. The docking data demonstrated a strong binding ability, with CBZ7 and CBZ3. This indicates that CBZ7 and CBZ3 outperform all other compounds and have a high binding capability to the target protein.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 42","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641583","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

Ferrocenyl Aminocresols Display Multimodal Activity Against Triple-Negative Breast Cancer Cells In Vitro 二茂铁基氨基甲酚对体外三阴性乳腺癌细胞显示出多模式活性

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-08 DOI: 10.1002/slct.202403731

Dr. Richwell Mhlanga, Dr. Mziyanda Mbaba, Dr. Ronald Tonui, Prof. Adrienne L. Edkins, Prof. Setshaba D. Khanye, Dr. Jo-Anne de la Mare

{"title":"Ferrocenyl Aminocresols Display Multimodal Activity Against Triple-Negative Breast Cancer Cells In Vitro","authors":"Dr. Richwell Mhlanga, Dr. Mziyanda Mbaba, Dr. Ronald Tonui, Prof. Adrienne L. Edkins, Prof. Setshaba D. Khanye, Dr. Jo-Anne de la Mare","doi":"10.1002/slct.202403731","DOIUrl":"https://doi.org/10.1002/slct.202403731","url":null,"abstract":"Triple-negative breast cancer (TNBC) lacks expression of the oestrogen receptor (ER), progesterone receptor (PR), and human epidermal growth factor receptor 2 (HER2/neu), has an aggressive tumor phenotype, shows only a partial response to chemotherapy, and lacks clinically established targeted therapies. Therefore, there is a need to develop more effective drugs for the treatment of TNBC. The ferrocenyl benzoxazine and α-aminocresols class of compounds gave a potential source of multimodal inhibitors of cancer based on previous studies. In this study, a set of ferrocenyl benzoxazines and α-aminocresols were screened and characterized as potential inhibitors of TNBC in vitro. A panel of 11 compounds was screened for selective cytotoxicity to cancer cells over normal cell equivalents. Focusing on the previously proposed modes of action of their building blocks, α-aminocresols 3a and 3b exhibited significant DNA binding capabilities and caused robust DNA damage in TNBC cells. In addition, both compounds exhibited significant ROS generation capability; however, introducing a ROS quencher in a cell viability assay only partially rescued the cells from the cytotoxicity effects of the α-aminocresols. This, together with the observation that compounds 3a and 3b triggered significant protein aggregation in HCC1806 cells, supports a mixed mode of action for these compounds.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 42","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202403731","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Folic Acid-Mediated Reduction-Sensitive Curcumin Prodrug Enhances the Delivery Performance of Curcumin in Liver Cancer Cells 叶酸介导的姜黄素还原敏感原药提高了姜黄素在肝癌细胞中的递送性能

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-08 DOI: 10.1002/slct.202401655

Dr. Yang Lin, Prof. Ju Liang, Prof. Wenlan Wu, Dr. Yunyun Zhang, Dr. Fuqing Yan

{"title":"Folic Acid-Mediated Reduction-Sensitive Curcumin Prodrug Enhances the Delivery Performance of Curcumin in Liver Cancer Cells","authors":"Dr. Yang Lin, Prof. Ju Liang, Prof. Wenlan Wu, Dr. Yunyun Zhang, Dr. Fuqing Yan","doi":"10.1002/slct.202401655","DOIUrl":"https://doi.org/10.1002/slct.202401655","url":null,"abstract":"In order to improve the delivery performance of curcumin (CUR) in liver cancer cells, we prepared a targeted and reduction-sensitive prodrug, folic acid-polyethylene glycol-disulfide bond-curcumin (FA-PEG-SS-CUR). The synthesis involved the conjugation of CUR with NH2-PEG-NH2 through a disulfide bond, followed by the connection of CUR-SS-PEG-NH2 to FA-COOH via acylation. The resultant FA-PEG-SS-CUR prodrug self-assembled into nano micelles in aqueous solutions, displaying excellent dispersibility with an approximate particle size of 119 nm. In vitro drug release studies demonstrated the sensitivity of FA-PEG-SS-CUR to glutathione (GSH), displaying sustained release performance. After 72 h, FA-PEG-SS-CUR exhibited a drug release rate of 38% at low GSH concentration and 59% at high GSH concentration. Notably, FA-PEG-SS-CUR micelles exhibited favorable biocompatibility. The hemolysis rate resulting from co-incubation with red blood cells remained below 3%. Furthermore, cytotoxicity experiments unveiled the substantial cytotoxicity of FA-PEG-SS-CUR micelles against HepG2 tumor cells. Cellular uptake studies confirmed the greater internalization of FA-PEG-SS-CUR by HepG2 cells compared to the non-targeted PEG-SS-CUR. The findings highlight the potential of FA-PEG-SS-CUR as an ideal drug delivery system for CUR due to its facile synthesis and strong self-assembly performance.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 42","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641582","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

Lewis Acid-Catalyzed Isomerization of Donor-Acceptor Cyclobutanes in the Presence of Thiourea: A New Efficient Route to 2- Arylallylmalonates 硫脲存在时路易斯酸催化的供体-受体环丁烷异构化：2- 芳基丙二酸酯的高效新途径

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-08 DOI: 10.1002/slct.202404202

Ruixin Zhao, Yanqing Zhang, Jintao Zhang, Prof. Zuliang Chen

引用次数: 0

Facile Synthesis of Highly Supercapacitive Mo-doped Titanium Nanotube Arrays and Effect of Anodization Voltage 高超级电容性掺钼钛纳米管阵列的简易合成及阳极氧化电压的影响

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-08 DOI: 10.1002/slct.202402814

Fabeena Jahan Jaleel, T. Akhilesh, Anjali Paravannoor, K. Abitha, Mohammed Fasil P, Shajesh Palantavda, Baiju Kizhakkekilikoodayil Vijayan

{"title":"Facile Synthesis of Highly Supercapacitive Mo-doped Titanium Nanotube Arrays and Effect of Anodization Voltage","authors":"Fabeena Jahan Jaleel, T. Akhilesh, Anjali Paravannoor, K. Abitha, Mohammed Fasil P, Shajesh Palantavda, Baiju Kizhakkekilikoodayil Vijayan","doi":"10.1002/slct.202402814","DOIUrl":"https://doi.org/10.1002/slct.202402814","url":null,"abstract":"Designing potential architectures by the modification of conventional electrode materials is an effective approach in the development of high performance supercapacitor electrodes. The present study investigated the effect of varying anodization voltages (50, 75, and 100 V) on the morphology and electrochemical properties of titanium nanotubes (TNT). Molybdenum was doped onto TNT using a simple hydrothermal procedure, followed by thermal treatment at 450 °C. The study effectively demonstrated control over the dimensions of the nanotube structure by adjusting the anodization voltage. Additionally, it was found that the tube diameters were increased due to etching during the hydrothermal treatment with the Mo precursor, which potentially enhanced the supercapacitive performance of Mo-doped TNT. Further, structural analysis revealed that Mo doping improved both crystallinity and electrode stability. With an optimal anodization voltage of 100 V, TNT and Molybdenum-doped TNT could exhibit capacitance value of 13.34 and 326.54 mF cm−2 respectively, at a current density of 1 mA cm−2. Furthermore, the electrode demonstrated good cyclic stability with 88% capacitance retention and 97% coulombic efficiency after 5000 cycles. An impressive energy density of 87.03 µWh cm−2 and a power density of 799.99 µW cm−2 could be achieved with this sample in an asymmetrical device.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 42","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641533","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

Silver-Nanoparticles-Based Composites for Antimicrobial Applications: An Update 用于抗菌应用的银纳米颗粒复合材料：最新进展

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-08 DOI: 10.1002/slct.202403772

Ravichandran Manisekaran, Aruna-Devi Rasu Chettiar, Latha Marasamy, Veronica Campos Ibarra, Christian Andrea Lopez-Ayuso, Patricia Alejandra Chavez-Granados, Ganeshlenin Kandasamy, Laura Susana Acosta-Torres, Manoj-Kumar Arthikala

{"title":"Silver-Nanoparticles-Based Composites for Antimicrobial Applications: An Update","authors":"Ravichandran Manisekaran, Aruna-Devi Rasu Chettiar, Latha Marasamy, Veronica Campos Ibarra, Christian Andrea Lopez-Ayuso, Patricia Alejandra Chavez-Granados, Ganeshlenin Kandasamy, Laura Susana Acosta-Torres, Manoj-Kumar Arthikala","doi":"10.1002/slct.202403772","DOIUrl":"https://doi.org/10.1002/slct.202403772","url":null,"abstract":"Antimicrobial resistance (AMR), which develops into superbugs, poses a significant challenge to global health leading to 4.95 million deaths in 2019, necessitating the exploration of alternative strategies. AMR is responsible for a significant economic cost estimated by the World Bank, where AMR could result in additional healthcare costs of US$ 1 trillion by 2050. Thus, overcoming these drawbacks is of great importance. Fortunately, the advent of 21st century nanotechnology provides an ample opportunity to develop diverse nanomaterials along with specific functionalization to treat bacteria, fungi, or viruses more effectively with the combination of innovative technologies. Among these, silver nanoparticles (AgNPs) are considered a great boon in the area of AMR, which has a long history of practice. However, in recent years, Ag-based composites have been designed by scientists to enhance their antimicrobial effects at minimal concentrations, thereby depending on synergism. Thus, in this review, we provide an update on the recent advances in Ag-based composites with metals, polymers, and carbon for various antimicrobial applications. In addition, we focused on the mechanisms that assist in tackling microbes and the toxicity of AgNPs. Thus, in this review, we highlight the synergistic effects of AgNP-based composites in combating several microorganisms.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 42","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641536","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

Ionic Liquid Assisted Green Synthesis of Quinoxaline Based Bisspirooxindoles: Anticancer Evaluation and Molecular Dynamics 离子液体辅助绿色合成喹喔啉基双螺吲哚：抗癌评估与分子动力学

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-07 DOI: 10.1002/slct.202403608

Madhu Kanchrana, Gamidi Rama Krishna, Biswajit Dey, Nandita Pandey, Santosh Kumar Guru, Akanksha Ashok Sangolkar, Ravinder Pawar, Srinivas Basavoju

{"title":"Ionic Liquid Assisted Green Synthesis of Quinoxaline Based Bisspirooxindoles: Anticancer Evaluation and Molecular Dynamics","authors":"Madhu Kanchrana, Gamidi Rama Krishna, Biswajit Dey, Nandita Pandey, Santosh Kumar Guru, Akanksha Ashok Sangolkar, Ravinder Pawar, Srinivas Basavoju","doi":"10.1002/slct.202403608","DOIUrl":"https://doi.org/10.1002/slct.202403608","url":null,"abstract":"In this study, we have synthesized a series of novel quinoxaline based bisspirooxindoles through green protocol using ionic liquid [Bmim]BF4. All the compounds were well characterized by spectroscopic methods like FT-IR, 1H NMR, 13C NMR, mass and finally the structures were authenticated by single crystal X-ray diffraction (SCXRD) (4e). The target compounds were evaluated for their anticancer activity with different cancer cell lines like MDAMB-231, MCF-7, MCF-10A, HCC-1395, Molt-4, and FaDU. The compounds 4d, 4g, 4m, and 4n showed 42.0%, 43.3%, 52.7%, and 56.0 percentage of growth inhibition respectively with the T cell acute lymphoblastic Molt-4 cell line. The compounds 4b, 4c, 4 h, 4k, and 4m have shown 30%–39% of growth inhibition against FaDU cell line. Further, anticancer activity was validated with in silico molecular docking and molecular dynamics simulations. The outcomes of dynamics simulations exclusively emphasize that the compounds bind to HIS862 and TYR896 residues which are among the catalytic triad of PARP1. Finally, the results of ADME is also used to assess the drug likeness, which clearly shows that our target compounds are adaptable as potential drug pathways for medicinal chemists.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 42","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641382","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

Recent Advances in Radical Reactions of 1,n-Enynes with Phosphorus-Centered Radicals 1,n-Enynes 与以磷为中心的自由基发生自由基反应的最新进展

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-07 DOI: 10.1002/slct.202404010

Hairui Ni, Siyan Fan, Tongyan Yu, Zhuang-zhi Shi, Dr. Siliang You, Dr. Chao Deng

引用次数: 0

β-Cyclodextrin-SO3H as a Supramolecular Catalyst for Efficient Greener Synthesis of Substituted Bis(6-aminouracil-5-yl)methanes in Water β-环糊精-SO3H 作为超分子催化剂在水中高效、绿色地合成取代的双(6-氨基尿嘧啶-5-基)甲烷

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-07 DOI: 10.1002/slct.202404650

Swati D. Gosavi, Arun D. Kale, Dipak S. Dalal

引用次数: 0