ChemistrySelect最新文献_第8页

Deciphering Potent Protein Tyrosine Phosphatase-1B Inhibitors Through In silico Molecular Docking, MMGBSA, and Molecular Dynamics

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-24 DOI: 10.1002/slct.202403082

Vishnu Malakar, Dr. SP Dhanabal, Dr. Bryan Gowramma, Aryan Jangra, Kamal Kant, Dr. Hamed A. El-Serehy, Dr. Kavya S. Keremane, Dr. Chandi C. Malakar

{"title":"Deciphering Potent Protein Tyrosine Phosphatase-1B Inhibitors Through In silico Molecular Docking, MMGBSA, and Molecular Dynamics","authors":"Vishnu Malakar, Dr. SP Dhanabal, Dr. Bryan Gowramma, Aryan Jangra, Kamal Kant, Dr. Hamed A. El-Serehy, Dr. Kavya S. Keremane, Dr. Chandi C. Malakar","doi":"10.1002/slct.202403082","DOIUrl":"https://doi.org/10.1002/slct.202403082","url":null,"abstract":"Alzheimer's disease (AD) stands as the most prevalent progressive neurodegenerative disorder, marked by cognitive impairment, memory loss, and cognitive deficits. In the present study, the targeted protein tyrosine phosphatase 1B (PTP1B), a crucial enzyme involved in various signaling pathways, is associated with AD pathogenesis. Our study employs the virtual screening of the compounds from an extensive database. Based on the docking score, the molecular dynamics simulation has been performed for top three compounds, donepezil and ertiprotafib for the comparative study of the molecules. As a result, the molecules CNP0377119, CNP0390654, CNP0377195, donepezil, and ertiprotafib were identified with the favorable docking scores. Further analyses, including PRIME MMGB-SA and ADMET properties, focused on standard amino acids like Asp193 and Glu276. In the 100 ns molecular simulation trajectory, the three compounds exhibited stability through effective binding properties with ligands. These interactions included favorable binding conformations and hydrogen bond formations with Asn193, Glu276, Lys197, Glu200, and Tyr46. The π-π stacking interactions were also observed with amino acids Phe196 and Phe280. The allosteric inhibitor of PTP1B directly attaches to the WPD loop when the cysteine-phosphate intermediate is in its open conformation hindering the closure of the WPD loop, thereby inhibiting the PTP1B activity.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118739","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

Iron Photoredox Catalysis as an Effective Tool for Organic Synthesis via Visible-Light-Induced Homolysis (VLIH)

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-24 DOI: 10.1002/slct.202405225

Dr. Vishal Srivastava, Dr. Praveen P. Singh, Dr. Surabhi Sinha, Dr. Shraddha Tivari, Dr. Pravin K. Singh

引用次数: 0

Five Key Criteria for Identifying Optimal Therapeutic Targets in Protein-Mediated Diseases

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-24 DOI: 10.1002/slct.202403409

Prof. Mohammed Baqur S. Al-Shuhaib, Jafar M. B. Al-Shuhaib

{"title":"Five Key Criteria for Identifying Optimal Therapeutic Targets in Protein-Mediated Diseases","authors":"Prof. Mohammed Baqur S. Al-Shuhaib, Jafar M. B. Al-Shuhaib","doi":"10.1002/slct.202403409","DOIUrl":"https://doi.org/10.1002/slct.202403409","url":null,"abstract":"Therapeutic trends involve designing ligands to target proteins in various diseases, but no parallel filters have been established to prioritize pathological proteins within pathogens for optimal inhibition. This study unveils that in order for a protein to serve as an optimal target for therapeutic intervention, it must exhibit five key attributes. It should have a druggable site with a recognized cleft in which a ligand can be fitted with high specificity. It should possess a unique structure, with distinct sequences having low similarity with other non-targeted proteins. It should be dispensable for the pathogenesis of a disease, and in the case of microbial infection, it must be crucial for the survival of infectious organisms. It should be available in a crystallized 3D structure to enable high-throughput screening of candidate ligands. It should occupy an accessible localization to provide an easy route for the ligand to reach its target with less effort. The study justifies five rules as essential filters for considering a protein as an ideal therapeutic target for any protein-mediated dysfunction. When these rules of targeting proteins are found in a protein, eradicating the intended ailment can primarily be enhanced in less time, money, and effort.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118736","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

Multifunctional Copper (I) Oxide Nanoparticles: Photocatalytic Degradation of Tetracycline, Antibacterial, and Anticancer Activities

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-24 DOI: 10.1002/slct.202403876

Soumen Rakshit, Tamanna Roy, Angshuman Jana, Krishna Gopal Mondal, Paresh Chandra Jana

{"title":"Multifunctional Copper (I) Oxide Nanoparticles: Photocatalytic Degradation of Tetracycline, Antibacterial, and Anticancer Activities","authors":"Soumen Rakshit, Tamanna Roy, Angshuman Jana, Krishna Gopal Mondal, Paresh Chandra Jana","doi":"10.1002/slct.202403876","DOIUrl":"https://doi.org/10.1002/slct.202403876","url":null,"abstract":"The increasing use of metal oxide nanoparticles demands a better understanding of their health impact. Here, we report the synthesis of copper (I) oxide nanoparticles (Cu2O NPs) using cost-effective chemical methods and assessed their photocatalytic, antibacterial, and anticancer properties. X-ray diffraction (XRD) pattern verified its cubic structure. The average crystallite size of 11 nm was obtained using the Scherrer method. Fourier transform infrared (FTIR) spectroscopy confirmed the formation of Cu2O NPs. The spherical morphology was confirmed through field emission scanning electron microscopy (FESEM) analysis. High-resolution transmission electron microscopy (HRTEM) estimated the size of the nanoparticles to be around 15 nm. The X-ray photoelectron spectroscopy (XPS) spectra of Cu2O NPs showed peaks at 931.75 and 951.82 eV, corresponding to Cu 2p3/2 and Cu 2p1/2, respectively. UV–vis spectroscopy revealed the optical direct bandgap (2.33 eV) of Cu2O NPs. Under light irradiation, the Cu2O NPs catalyst achieved a tetracycline (TC) degradation efficiency of 80% within 75 min. The antibacterial properties of Cu2O NPs against Klebsiella pneumoniae and Bacillus subtilis using agar disk diffusion have been investigated. The Cu2O NPs also exhibited significant anticancer activity against MCF-7 cancer cells using the MTT assay, with an IC50 value of 18.88 µg/mL.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118957","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 Win–Win Strategy to Fabricate Multifunctional Doping Materials from Cationic Dyes and Negatively Charged Biomass (Cellulose Nanocrystals)

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-24 DOI: 10.1002/slct.202405076

Zhonghua Zhao, Yasong Cao, Haowen Huang, Jiatong Xu, Richao Shen, Cheng Zeng, Jiawei Lv, Ziqiang Lei, Prof. Hengchang Ma

{"title":"A Win–Win Strategy to Fabricate Multifunctional Doping Materials from Cationic Dyes and Negatively Charged Biomass (Cellulose Nanocrystals)","authors":"Zhonghua Zhao, Yasong Cao, Haowen Huang, Jiatong Xu, Richao Shen, Cheng Zeng, Jiawei Lv, Ziqiang Lei, Prof. Hengchang Ma","doi":"10.1002/slct.202405076","DOIUrl":"https://doi.org/10.1002/slct.202405076","url":null,"abstract":"If optical probes with different sensitivity could be performed simultaneously in their hard states (e.g., film), soft states (e.g., gel), and solution states, their sensing accuracy could be enhanced due to the highly mutual calibration. The biomass of cellulose nanocrystals is less compatible with commonly used organo-fluorescent dyes and require chemical modification to improve their application performance, but this leads to the less-effective material cost. In this work, depending on the electrostatic attractions between the negatively charged polymer matrix with cationic dyes, the cellulose nanocrystals (CNCs)-based emissive membranes were prepared by vacuum filtration method. Then, the resulting materials were transformed into hydrogels, or dispersed into water solutions, or further absorbed into commercially available polymer spheres and filter papers, resulting in the optical devices with different states. It is worth mentioning that this preparation process does not require chemical modification of cellulose nanocrystals or the addition of organic dispersants, thus greatly reducing the material cost. Finally, the sensing behaviors toward several important stimuli, such as temperature, pollutants like Cr (VI) and pH changes, were successfully carried out. Overall, our research works highlighted a processable way to fabricate fluorescent, water-dispersible, portable, long-time-storable, cost-effective sensors to meet versatile application requirements.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118723","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

Construction of Spiro[indoline-3,2′-pyrrolo[2,1-a]Isoquinoline] and Spiro[indoline-3,2′-pyrrolo[1,2-a]Quinoline] via Isocyanide-Based Three-Component Reaction

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-24 DOI: 10.1002/slct.202404025

Dong-Mei Liu, Yu-Wei He, Prof. Ying Han, Prof. Jing Sun, Prof. Dr. Chao-Guo Yan

引用次数: 0

Directional Anchoring of Dual Active Sites for Boosting Electrochemical Nonenzymatic H2O2 Sensing

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-23 DOI: 10.1002/slct.202405084

Yaqi Kong, Xinjin Zhang, Chongchao Zhang, Ziyin Yang

{"title":"Directional Anchoring of Dual Active Sites for Boosting Electrochemical Nonenzymatic H2O2 Sensing","authors":"Yaqi Kong, Xinjin Zhang, Chongchao Zhang, Ziyin Yang","doi":"10.1002/slct.202405084","DOIUrl":"https://doi.org/10.1002/slct.202405084","url":null,"abstract":"The efficient construction of active sites is crucial for regulating the electrocatalytic activity of nanomaterials. In this work, nitrogen and ruthenium nanoparticles were anchored onto the inner and outer surfaces of graphene hollow nanospheres (N/GHSs/Ru) via the template method. Notably, the synergistic effect of the superfine Ru nanoparticles and N enhances the electrocatalytic activity of the N/GHSs/Ru nanomaterials, exhibiting excellent electrochemical performance for H2O2 detection. N/GHSs/Ru nanomaterials were characterized by transmission electron microscopy (TEM), energy dispersion spectroscopy (EDS), field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), and X-ray photoelectron spectrometry (XPS). The electrocatalytic reduction of H2O2 showed a wide linear range from 0.02 to 5.6 mM, with a high sensitivity of 668.86 µA·mM−1·cm−2 and a limit of detection as low as 6.41 µM. This work offers a way to construct dual active sites, making N/GHSs/Ru as a promising material for nonenzymatic electrochemical H2O2 sensors.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118679","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

Base-Catalyzed Cascade Cyclization of Acyl Cyanides and Isocyanates for the Synthesis of Oxazoles

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-23 DOI: 10.1002/slct.202405646

Wei Zhang, Jing Hou, Hongjun Li, Yaya Wan, Pengjuan Zhou, Dong Tang

引用次数: 0

Monofunctional Platin-BODIPY Bullet for Mitochondria-Targeted Chemo-PDT Activity

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-23 DOI: 10.1002/slct.202404848

Aarti Upadhyay, Dr. Amrita Nepalia, Dr. Arpan Bera, Dr. Apurba Kumar Pal, Dr. Deepak Kumar Saini, Dr. Akhil R. Chakravarty

{"title":"Monofunctional Platin-BODIPY Bullet for Mitochondria-Targeted Chemo-PDT Activity","authors":"Aarti Upadhyay, Dr. Amrita Nepalia, Dr. Arpan Bera, Dr. Apurba Kumar Pal, Dr. Deepak Kumar Saini, Dr. Akhil R. Chakravarty","doi":"10.1002/slct.202404848","DOIUrl":"https://doi.org/10.1002/slct.202404848","url":null,"abstract":"Monofunctional Pt(II) complexes [Pt(GL)Cl]Cl (GL–Pt–Cl) and [Pt(RL)Cl]Cl (RL–Pt–Cl), where GL and RL are green and red-light active PEGylated distyryl BODIPY-terpyridine moieties, were synthesized and their photo- and chemotherapeutic activity studied. BODIPY-terpyridine ligand was structurally characterized. RL–Pt–Cl showed an intense absorption peak at 658 nm (ε = 9.8 × 104 M−1 cm−1) with a shoulder at ∼624 nm and a broad emission at ∼672 nm in 10% DMSO/DPBS (Dulbecco's Phosphate Buffered Saline). It was produced 1O2 as evidenced from mechanistic studies. It displayed photocytotoxicity in red light (IC50: 0.7 µM) in MDA-MB-231 cells. The 2′,7′-dichlorofluorescein diacetate assay indicated intracellular generation of reactive oxygen species. It showed chemotherapeutic activity (IC50: 13.7 µM) in A549 cells on 24 h incubation. Pt-DNA adduct formation was proposed from the 9-ethylguanine binding experiment. Imaging of RL-Pt-Cl treated A549 cancer cells displayed its mitochondrial localization. JC-1 assay indicated loss of mitochondrial membrane potential in red light. The annexin V-FITC/propidium iodide assay suggested cellular apoptosis.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118680","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

Cover Picture: (ChemistrySelect 04/2025)

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-01-23 DOI: 10.1002/slct.202580401

引用次数: 0