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Front Cover: Incubation of Amyloidogenic Peptides in Reverse Micelles Allow Active Control of Oligomer Size and Study of Protein–Protein Interactions (ChemMedChem 23/2024)
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-12-04 DOI: 10.1002/cmdc.202482301
Han-Wen Chang, Chien-I Yang, Jerry Chun Chung Chan
{"title":"Front Cover: Incubation of Amyloidogenic Peptides in Reverse Micelles Allow Active Control of Oligomer Size and Study of Protein–Protein Interactions (ChemMedChem 23/2024)","authors":"Han-Wen Chang,&nbsp;Chien-I Yang,&nbsp;Jerry Chun Chung Chan","doi":"10.1002/cmdc.202482301","DOIUrl":"https://doi.org/10.1002/cmdc.202482301","url":null,"abstract":"<p>This cover illustrates the encapsulation of amyloid beta (Aβ) peptides within reverse micelles, symbolizing the controlled aggregation of Aβ oligomers within these nano-sized environments. The reverse micelles facilitate a rapid coalesce-and-separate process, where the Aβ peptides inside are brought together to form oligomers. The size of these oligomers is constrained by the physical dimensions of the reverse micelle, offering a unique way to study their aggregation process in a controlled setting. This artwork captures the dynamic interaction and precise regulation of oligomer size within the micelles. More details can be found in article 10.1002/cmdc.202400310 by Jerry Chun Chung Chan and co-workers.<figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":"19 23","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmdc.202482301","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
CORRIGENDUM: Carboranes as Potent Phenyl Mimetics: A Comparative Study on the Reversal of ABCG2-Mediated Drug Resistance by Carboranylquinazolines and Their Organic Isosteres.
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-12-03 DOI: 10.1002/cmdc.202400940
{"title":"CORRIGENDUM: Carboranes as Potent Phenyl Mimetics: A Comparative Study on the Reversal of ABCG2-Mediated Drug Resistance by Carboranylquinazolines and Their Organic Isosteres.","authors":"","doi":"10.1002/cmdc.202400940","DOIUrl":"https://doi.org/10.1002/cmdc.202400940","url":null,"abstract":"","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":" ","pages":"e202400940"},"PeriodicalIF":3.6,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal Structure of Ritonavir Polymorphs I and II Revisited with the Application of NMR Crystallography.
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-11-29 DOI: 10.1002/cmdc.202400709
Łukasz Szeleszczuk, Tomasz Gubica, Dariusz Maciej Pisklak
{"title":"Crystal Structure of Ritonavir Polymorphs I and II Revisited with the Application of NMR Crystallography.","authors":"Łukasz Szeleszczuk, Tomasz Gubica, Dariusz Maciej Pisklak","doi":"10.1002/cmdc.202400709","DOIUrl":"10.1002/cmdc.202400709","url":null,"abstract":"<p><p>Ritonavir, a protease inhibitor sold under the brand name Norvir®, is an antiviral medication that effectively targets the human immunodeficiency virus (HIV). Being probably the most important and best-known example of the crystal polymorphism in the field of pharmaceutics, ritonavir has been extensively studied in the last 30 years, which eventually led to the discovery of its new polymorph, Form III, in 2023. So far, two crystal structures of both Forms I and II of ritonavir were deposited in CCDC database. The aim of this study was to revisit those crystal structures, using NMR crystallography by recording the <sup>13</sup>C CP/MAS NMR spectra and performing GIPAW NMR calculations with CASTEP. The obtained results revealed the major discrepancies between the calculated and experimental NMR chemical shift values. Those differences were explained at the molecular level, as resulting from the differences in the experimentally determined and DFT-optimized positions of some atoms, mostly those forming phenyl and thiazole rings. This work is an example of how NMR crystallography can be used to verify and improve the already published crystal structures.</p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":" ","pages":"e202400709"},"PeriodicalIF":3.6,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142749451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Coordination Compounds as Antivirals against Neglected Tropical Diseases. 协调化合物作为抗病毒药物防治被忽视的热带疾病。
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-11-26 DOI: 10.1002/cmdc.202400799
Wallace S Rezende, Antonio Marçal Neto, Juliano J Corbi, Pedro P Corbi, Raphael E F de Paiva, Fernando R G Bergamini
{"title":"Coordination Compounds as Antivirals against Neglected Tropical Diseases.","authors":"Wallace S Rezende, Antonio Marçal Neto, Juliano J Corbi, Pedro P Corbi, Raphael E F de Paiva, Fernando R G Bergamini","doi":"10.1002/cmdc.202400799","DOIUrl":"10.1002/cmdc.202400799","url":null,"abstract":"<p><p>Neglected tropical viral diseases are a burden to social and economic welfare being responsible for higher pathogen-related mortality rates and chronic debilitating patient conditions. Climatic changes have widened up the infectibility ratio of such diseases, with autochthonous transmission in formerly temperate-to-cold environments. The slow-paced development of potential vaccines followed by the inexistence of antiviral drugs for such diseases considerably worsens the situation. Coordination compounds are a class of molecules that have been extensively explored as antiviral drugs for viruses such as poliovirus, HIV and, more recently, SARS-CoV-2, figuring as potential molecules to be explored and capitalized as antivirals against neglected viral strains. In this review the current efforts from the inorganic medicinal chemistry to address viral neglected tropical diseases, with emphasis to coordination compounds, is presented. Since many of neglected viruses are also arthropod-borne viruses, relying on a vector for transmission, coordination entities able to mitigate vectors are also presented as a parallel strategy to prevent and control such diseases.</p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":" ","pages":"e202400799"},"PeriodicalIF":3.6,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142724506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design and Synthesis of Unsymmetric Benzils, Quinoxalines, and Evaluations of their Anticancer Activities against Human Non-Small Lung Cancer Cells. 设计和合成不对称苯并芘、喹喔啉类化合物，并评估其对人类非小肺癌细胞的抗癌活性。
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-11-26 DOI: 10.1002/cmdc.202400847
Ping-Chih Hsu, Yu-Hsin Hsu, Chuan-Hsin Chang, Tzenge-Lien Shih
{"title":"Design and Synthesis of Unsymmetric Benzils, Quinoxalines, and Evaluations of their Anticancer Activities against Human Non-Small Lung Cancer Cells.","authors":"Ping-Chih Hsu, Yu-Hsin Hsu, Chuan-Hsin Chang, Tzenge-Lien Shih","doi":"10.1002/cmdc.202400847","DOIUrl":"10.1002/cmdc.202400847","url":null,"abstract":"<p><p>Quinoxaline and its derivatives exhibit a broad spectrum of biological activity, making them valuable for various therapeutic applications. However, most quinoxalines are synthetically produced due to their scarcity in nature. In this article, a series of unsymmetric benzils were synthesized and subsequently condensed with 1,2-diaminobenzene to produce unsymmetric quinoxalines. The novel synthetic benzils and quinoxalines were evaluated for their anticancer activities against human non-small-cell lung cancer (NSCLC) cells harboring different gene mutations, to explore their potential as anticancer agents. Among these synthesized molecules, compound 5 g demonstrated inhibitory effects comparable to those of cisplatin.</p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":" ","pages":"e202400847"},"PeriodicalIF":3.6,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142724509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Poly(p-Phenyleneethynylene)s-Based Sensor Array for Diagnosis of Clinical Diseases. 用于诊断临床疾病的聚对苯乙炔传感器阵列。
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-11-24 DOI: 10.1002/cmdc.202400686
Yongbin Kuang, Weiwei Ni, Han Liu, Jinsong Han
{"title":"Poly(p-Phenyleneethynylene)s-Based Sensor Array for Diagnosis of Clinical Diseases.","authors":"Yongbin Kuang, Weiwei Ni, Han Liu, Jinsong Han","doi":"10.1002/cmdc.202400686","DOIUrl":"10.1002/cmdc.202400686","url":null,"abstract":"<p><p>Inspired by the mammalian taste and olfactory systems, array-based pattern recognition technology has demonstrated significant potential in discerning subtle differences between highly similar compounds and complex mixtures, owing to their unique parallel detection mechanism based on cross-reactive signals. While optical sensor array has been extensively employed in the field of chemical sensing, they encounter significant challenges in non-specific recognition of multiple analytes at low concentrations, particularly in rife environments with complex interferences. Poly(p-phenylene ethynylene)s (PPEs) offer substantial advantages in detecting multi-analytes at low concentrations, owing to its distinctive optical properties, including the \"molecular wire\" effect, fluorescence super-amplification and super-quenching. This is particularly promising for the parallel detection of ultra-low concentration multi-biomarkers in clinical diseases. As the continuous development of PPEs sensor array, more sensitive methods for rapid detection of clinical disease will be further developed. It will promote the further development of the field of early diagnosis of clinical diseases.</p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":" ","pages":"e202400686"},"PeriodicalIF":3.6,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142708753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Virtual Screening and Biological Evaluation of Natural Products as Novel VPS34 Inhibitors that Modulate Autophagy. 作为新型 VPS34 抑制剂调节自噬的天然产品的虚拟筛选和生物学评估
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-11-22 DOI: 10.1002/cmdc.202400580
Xiaowen Feng, Baoming Wu, Hanyang Xu, Chu Chen, Jiqing Ye
{"title":"Virtual Screening and Biological Evaluation of Natural Products as Novel VPS34 Inhibitors that Modulate Autophagy.","authors":"Xiaowen Feng, Baoming Wu, Hanyang Xu, Chu Chen, Jiqing Ye","doi":"10.1002/cmdc.202400580","DOIUrl":"10.1002/cmdc.202400580","url":null,"abstract":"<p><p>VPS34 is a sole member of class III phosphoinositide 3-kinase involved in endosomal trafficking and autophagosome formation, making it an interesting target for cancer treatment. Here, we investigated 5,774 natural products using structure-based virtual screening against human VPS34. 10 natural products identified by virtual screening were purchased and tested in VPS34 ADP-Glo assay, yielding several potential VPS34 inhibitors. Amongst, Salvianolic acid A (4) and Ellagic acid (8) inhibited VPS34 with IC<sub>50</sub> values of 2.46 and 3.12 μM, respectively, more potent than the positivity control 3-MA. Moreover, in vitro assays demonstrated that both of the compounds suppressed vesicle trafficking in cell-based assay. Significantly, Salvianolic acid (4) effectively prevented autophagy in Hela cells induced either by starvation or Rapamycin, an mTOR inhibitor. In addition, in silico analysis was done to elucidate the binding mechanisms of the ligand in complex with VPS34. Overall, this study highlights the efficacy of structure-based virtual screening and presents several natural products as VPS34 inhibitors that modulate autophagy.</p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":" ","pages":"e202400580"},"PeriodicalIF":3.6,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142692262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Artificial Ion Transporters as Potent Therapeutics for Channelopathies. 人工离子转运体作为治疗通道病的有效药物
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-11-21 DOI: 10.1002/cmdc.202400811
Wei Huang, Chunyan Jia, Changliang Ren
{"title":"Artificial Ion Transporters as Potent Therapeutics for Channelopathies.","authors":"Wei Huang, Chunyan Jia, Changliang Ren","doi":"10.1002/cmdc.202400811","DOIUrl":"10.1002/cmdc.202400811","url":null,"abstract":"<p><p>Ion channels are essential for the selective transport of ions, playing a fundamental role in critical physiological processes. Dysfunctions in these channels, often arising from genetic mutations or environmental factors, give rise to a class of disorders collectively known as channelopathies. In recent years, artificial ion transporters have been developed to mimic the essential function of natural channels, offering potential therapeutic approaches for these conditions. Although significant progress has been made in improving the activity and selectivity of these synthetic transporters, their application in treating diseases associated with ion transport dysregulation remains in its infancy. This concept provides an overview of recent advancements in artificial ion transporters for treating channelopathies, while highlighting the key challenges and prospects in translating these developments into practical therapies.</p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":" ","pages":"e202400811"},"PeriodicalIF":3.6,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142685570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Front Cover: Conditional PROTAC: Recent Strategies for Modulating Targeted Protein Degradation (ChemMedChem 22/2024) 封面：条件性 PROTAC：调控靶向蛋白质降解的最新策略（ChemMedChem 22/2024）
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-11-21 DOI: 10.1002/cmdc.202482201
Dr. Junhyeong Yim, Junyoung Park, Gabin Kim, Hyung Ho Lee, Jin Soo Chung, Dr. Ala Jo, Prof. Minseob Koh, Prof. Jongmin Park
{"title":"Front Cover: Conditional PROTAC: Recent Strategies for Modulating Targeted Protein Degradation (ChemMedChem 22/2024)","authors":"Dr. Junhyeong Yim,&nbsp;Junyoung Park,&nbsp;Gabin Kim,&nbsp;Hyung Ho Lee,&nbsp;Jin Soo Chung,&nbsp;Dr. Ala Jo,&nbsp;Prof. Minseob Koh,&nbsp;Prof. Jongmin Park","doi":"10.1002/cmdc.202482201","DOIUrl":"https://doi.org/10.1002/cmdc.202482201","url":null,"abstract":"<p>To overcome the limitations of conventional PROTACs, conditional PROTACs have been recently developed. Activated conditional PROTACs (red glow colored) can generate the proximity between target proteins (purple colored) and E3 ligases (blue colored) and trigger the targeted protein degradation in spatio-, temporal-, or spatiotemporal way to enhance the efficacy, specificity, and delivery of PROTACs. More details can be found in article 10.1002/cmdc.202400326 by Ala Jo, Minseob Koh, Jongmin Park, and co-workers. \u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":"19 22","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmdc.202482201","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142692122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cover Feature: Exploring the Chemical Space of Mycobacterial Oxidative Phosphorylation Inhibitors Using Molecular Modeling (ChemMedChem 22/2024) 封面专题：利用分子建模探索分枝杆菌氧化磷酸化抑制剂的化学空间（ChemMedChem 22/2024）
IF 3.6 4区 医学
ChemMedChem Pub Date : 2024-11-21 DOI: 10.1002/cmdc.202482202
Islam K. Matar, Zhongmin Dong, Chérif F. Matta
{"title":"Cover Feature: Exploring the Chemical Space of Mycobacterial Oxidative Phosphorylation Inhibitors Using Molecular Modeling (ChemMedChem 22/2024)","authors":"Islam K. Matar,&nbsp;Zhongmin Dong,&nbsp;Chérif F. Matta","doi":"10.1002/cmdc.202482202","DOIUrl":"https://doi.org/10.1002/cmdc.202482202","url":null,"abstract":"<p>The Cover Feature focuses on the role of molecular modeling in designing new therapeutic agents (inhibitors) for tuberculosis, Hansen's disease, and nontuberculous mycobacterial (NTM) pulmonary disease by facilitating the targeting of the mycobacterial oxidative phosphorylation (OXPHOS) pathway and ATP synthase. The designed inhibitors are specific in disrupting bacterial energy production by exploiting structural differences between the mycobacterial and human isoforms of the OXPHOS enzymes as revealed by molecular modeling. More information can be found in article 10.1002/cmdc.202400303 by Chérif F. Matta and co-workers.<figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":"19 22","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmdc.202482202","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142692123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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