Topics in Current Chemistry最新文献_第3页

The State-of-the-Art Overview to Application of Deep Learning in Accurate Protein Design and Structure Prediction 深度学习在精确蛋白质设计和结构预测中的应用现状概述。

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-07-04 DOI: 10.1007/s41061-024-00469-6

Saber Saharkhiz, Mehrnaz Mostafavi, Amin Birashk, Shiva Karimian, Shayan Khalilollah, Sohrab Jaferian, Yalda Yazdani, Iraj Alipourfard, Yun Suk Huh, Marzieh Ramezani Farani, Reza Akhavan-Sigari

{"title":"The State-of-the-Art Overview to Application of Deep Learning in Accurate Protein Design and Structure Prediction","authors":"Saber Saharkhiz, Mehrnaz Mostafavi, Amin Birashk, Shiva Karimian, Shayan Khalilollah, Sohrab Jaferian, Yalda Yazdani, Iraj Alipourfard, Yun Suk Huh, Marzieh Ramezani Farani, Reza Akhavan-Sigari","doi":"10.1007/s41061-024-00469-6","DOIUrl":"10.1007/s41061-024-00469-6","url":null,"abstract":"<div><p>In recent years, there has been a notable increase in the scientific community's interest in rational protein design. The prospect of designing an amino acid sequence that can reliably fold into a desired three-dimensional structure and exhibit the intended function is captivating. However, a major challenge in this endeavor lies in accurately predicting the resulting protein structure. The exponential growth of protein databases has fueled the advancement of the field, while newly developed algorithms have pushed the boundaries of what was previously achievable in structure prediction. In particular, using deep learning methods instead of brute force approaches has emerged as a faster and more accurate strategy. These deep-learning techniques leverage the vast amount of data available in protein databases to extract meaningful patterns and predict protein structures with improved precision. In this article, we explore the recent developments in the field of protein structure prediction. We delve into the newly developed methods that leverage deep learning approaches, highlighting their significance and potential for advancing our understanding of protein design.</p></div>","PeriodicalId":802,"journal":{"name":"Topics in Current Chemistry","volume":"382 3","pages":""},"PeriodicalIF":8.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11224075/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141535958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Significance of Chalcone Scaffolds in Medicinal Chemistry Chalcone 支架在药物化学中的意义。

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-06-27 DOI: 10.1007/s41061-024-00468-7

Rishav Mazumder, Ichudaule, Ashmita Ghosh, Subrata Deb, Rajat Ghosh

{"title":"Significance of Chalcone Scaffolds in Medicinal Chemistry","authors":"Rishav Mazumder,  Ichudaule, Ashmita Ghosh, Subrata Deb, Rajat Ghosh","doi":"10.1007/s41061-024-00468-7","DOIUrl":"10.1007/s41061-024-00468-7","url":null,"abstract":"<div><p>Chalcone is a simple naturally occurring <i>α,β</i>-unsaturated ketone with biological importance, which can also be easily synthesized in laboratories by reaction between two aromatic scaffolds. In plants, chalcones occur as polyphenolic compounds of different frameworks which are bioactive molecules that have been in traditional medicinal practice for many years. Chalcone-based lead molecules have been developed, possessing varied potentials such as antimicrobial, antiviral, anti-inflammatory, anticancer, anti-oxidant, antidiabetic, antihyperurecemic, and anti-ulcer effects. Chalcones contribute considerable fragments to give important heterocyclic molecules with therapeutic utilities targeting various diseases. These characteristic features have made chalcone a topic of interest among researchers and have attracted investigations into this widely applicable structure. This review highlights the extensive exploration carried out on the synthesis, biotransformations, chemical reactions, hybridization, and pharmacological potentials of chalcones, and aims to provide an extensive, thorough, and critical review of their importance, with emphasis on their properties, chemistry, and biomedical applications to boost future investigations into this potential scaffold in medicinal chemistry.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div><div><p>This review highlights chalcones derived from natural sources, their synthetic approaches, biotransformation,\u0000chemical reactions undergone, pharmacological potentials, and their significance in drug discovery and drug\u0000design.</p></div></div></figure></div></div>","PeriodicalId":802,"journal":{"name":"Topics in Current Chemistry","volume":"382 3","pages":""},"PeriodicalIF":8.6,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141465342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Unraveling the Mechanisms of Cannabidiol’s Pharmacological Actions: A Comprehensive Research Overview 揭示大麻二酚的药理作用机制：研究综述

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-06-03 DOI: 10.1007/s41061-024-00465-w

Iqra Kalsoom, Kiran Shehzadi, Han-sheng Li, Hong-liang Wen, Ming-jia Yu

{"title":"Unraveling the Mechanisms of Cannabidiol’s Pharmacological Actions: A Comprehensive Research Overview","authors":"Iqra Kalsoom, Kiran Shehzadi, Han-sheng Li, Hong-liang Wen, Ming-jia Yu","doi":"10.1007/s41061-024-00465-w","DOIUrl":"10.1007/s41061-024-00465-w","url":null,"abstract":"<div><p>Cannabis sativa has long been used for neurological and psychological healing. Recently, cannabidiol (CBD) extracted from cannabis sativa has gained prominence in the medical field due to its non-psychotropic therapeutic effects on the central and peripheral nervous systems. CBD, also acting as a potent antioxidant, displays diverse clinical properties such as anticancer, antiinflammatory, antidepressant, antioxidant, antiemetic, anxiolytic, antiepileptic, and antipsychotic effects. In this review, we summarized the structural activity relationship of CBD with different receptors by both experimental and computational techniques and investigated the mechanism of interaction between related receptors and CBD. The discovery of structural activity relationship between CBD and target receptors would provide a direction to optimize the scaffold of CBD and its derivatives, which would give potential medical applications on CBD-based therapies in various illnesses.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":802,"journal":{"name":"Topics in Current Chemistry","volume":"382 2","pages":""},"PeriodicalIF":8.6,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141201335","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

What Should be Considered While Designing Hole-Transporting Material for Perovskite Solar Cells? A Special Attention to Thiophene-Based Hole-Transporting Materials 设计用于 Perovskite 太阳能电池的空穴传输材料时应考虑哪些因素？特别关注基于噻吩的空穴传输材料。

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-06-03 DOI: 10.1007/s41061-024-00464-x

Palani Purushothaman, Subramanian Karpagam

{"title":"What Should be Considered While Designing Hole-Transporting Material for Perovskite Solar Cells? A Special Attention to Thiophene-Based Hole-Transporting Materials","authors":"Palani Purushothaman, Subramanian Karpagam","doi":"10.1007/s41061-024-00464-x","DOIUrl":"10.1007/s41061-024-00464-x","url":null,"abstract":"<div><p>The molecular design and conformations of hole-transporting materials (HTM) have unravelled a strategy to enhance the performance of environmentally sustainable perovskite solar cells (PSC). Several attempts have been made and several are underway for improving the efficiency of PSCs by designing an efficient HTM, which is crucial to preventing corrosion, facilitating effective hole transportation, and preventing charge recombination. There is a need for a potential alternative to the current market-dominating HTM due to its high cost of production, dopant requirements, moisture sensitivity, and low stability. Among several proposed HTMs, molecules derived from thiophene exhibit unique behaviour, such as the interaction with under-coordinated Pb<sup>2+</sup>, thereby facilitating the passivation of surface defects in the perovskite layer. In addition, coupling a suitable side chain imparts a hydrophobic character, eventually leading to the development of a moisture-sensitive and highly stable PSC. Furthermore, thiophene-backboned polymers with ionic pendants have been employed as an interfacial layer between PSC layers, with the backbone facilitating efficient charge transfer. This perspective article comprehensively presents the design strategy, characterization, and function of HTMs associated with thiophene-derived molecules. Hence, it is observed that thiophene-formulated HTMs have an enhanced passivation effect, good performance in an open-circuit environment, longevity, humidity resistance, thermostability, good hole extraction, and mobility in a dopant-free condition. For a better understanding, the article provides a comparative description of the activity and function of thiophene-based small molecules and polymers and their effect on device performance.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":802,"journal":{"name":"Topics in Current Chemistry","volume":"382 2","pages":""},"PeriodicalIF":8.6,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141201346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Properties, Synthesis and Emerging Applications of Graphdiyne: A Journey Through Recent Advancements Graphdiyne 的特性、合成和新兴应用：最新进展之旅。

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-05-19 DOI: 10.1007/s41061-024-00466-9

H. V. Nidhi, Vinayaka S. Koppad, Ann Mariella Babu, Anitha Varghese

{"title":"Properties, Synthesis and Emerging Applications of Graphdiyne: A Journey Through Recent Advancements","authors":"H. V. Nidhi, Vinayaka S. Koppad, Ann Mariella Babu, Anitha Varghese","doi":"10.1007/s41061-024-00466-9","DOIUrl":"10.1007/s41061-024-00466-9","url":null,"abstract":"<div><p>Graphdiyne (GDY) is a new variant of nano-carbon material with excellent chemical, physical and electronic properties. It has attracted wide attention from researchers and industrialists for its extensive role in the fields of optics, electronics, bio-medics and energy. The unique arrangement of sp–sp<sup>2</sup> carbon atoms, linear acetylenic linkages, uniform pores and highly conjugated structure offer numerous potentials for further exploration of GDY materials. However, since the material is at its infancy, not much understanding is available regarding its properties, growth mechanism and future applications. Therefore, in this review, readers are guided through a brief discussion on GDY’s properties, different synthesis procedures with a special focus on surface functionalization and a list of applications for GDY. The review also critically analyses the advantages and disadvantages of each synthesis route and emphasizes the future scope of the material.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":802,"journal":{"name":"Topics in Current Chemistry","volume":"382 2","pages":""},"PeriodicalIF":8.6,"publicationDate":"2024-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140955618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Indole as a Versatile Building Block in Cycloaddition Reactions: Synthesis of Diverse Heterocyclic Frameworks 吲哚作为环化反应中的多功能构件：合成多种杂环框架。

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-05-17 DOI: 10.1007/s41061-024-00463-y

Biswajita Baruah, Choitanya Dev Pegu, Mohit L. Deb

引用次数: 0

Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions 计算有机化学：了解和设计生物正交环化反应的前沿。

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-05-10 DOI: 10.1007/s41061-024-00461-0

Dennis Svatunek

{"title":"Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions","authors":"Dennis Svatunek","doi":"10.1007/s41061-024-00461-0","DOIUrl":"10.1007/s41061-024-00461-0","url":null,"abstract":"<div><p>Computational organic chemistry has become a valuable tool in the field of bioorthogonal chemistry, offering insights and aiding in the progression of this branch of chemistry. In this review, I present an overview of computational work in this field, including an exploration of both the primary computational analysis methods used and their application in the main areas of bioorthogonal chemistry: (3 + 2) and [4 + 2] cycloadditions. In the context of (3 + 2) cycloadditions, detailed studies of electronic effects have informed the evolution of cycloalkyne/1,3-dipole cycloadditions. Through computational techniques, researchers have found ways to adjust the electronic structure via hyperconjugation to enhance reactions without compromising stability. For [4 + 2] cycloadditions, methods such as distortion/interaction analysis and energy decomposition analysis have been beneficial, leading to the development of bioorthogonal reactants with improved reactivity and the creation of orthogonal reaction pairs. To conclude, I touch upon the emerging fields of cheminformatics and machine learning, which promise to play a role in future reaction discovery and optimization.</p></div>","PeriodicalId":802,"journal":{"name":"Topics in Current Chemistry","volume":"382 2","pages":""},"PeriodicalIF":8.6,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11087259/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140900261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Coumarin—Synthetic Methodologies, Pharmacology, and Application as Natural Fluorophore 香豆素的合成方法、药理学以及作为天然荧光团的应用。

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-05-09 DOI: 10.1007/s41061-024-00462-z

Deepshikha Gupta, Eksha Guliani, Kiran Bajaj

{"title":"Coumarin—Synthetic Methodologies, Pharmacology, and Application as Natural Fluorophore","authors":"Deepshikha Gupta, Eksha Guliani, Kiran Bajaj","doi":"10.1007/s41061-024-00462-z","DOIUrl":"10.1007/s41061-024-00462-z","url":null,"abstract":"<div><p>Coumarins are secondary metabolites made up of benzene and α-pyrone rings fused together that can potentially treat various ailments, including cancer, metabolic, and degenerative disorders. Coumarins are a diverse category of both naturally occurring as well as synthesized compounds with numerous biological and therapeutic properties. Coumarins as fluorophores play a key role in fluorescent labeling of biomolecules, metal ion detection, microenvironment polarity detection, and pH detection. This review provides a detailed insight into the characteristics of coumarins as well as their biosynthesis in plants and metabolic pathways. Various synthetic strategies for coumarin core involving both conventional and green methods have been discussed comparing advantages and disadvantages of each method. Conventional methods discussed are Pechmann, Knoevenagel, Perkin, Wittig, Kostanecki, Buchwald-Hartwig, and metal-induced coupling reactions such as Heck and Suzuki, as well as green approaches involving microwave or ultrasound energy. Various pharmacological applications of coumarin derivatives are discussed in detail. The structural features and conditions responsible for influencing the fluorescence of coumarin core are also elaborated.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":802,"journal":{"name":"Topics in Current Chemistry","volume":"382 2","pages":""},"PeriodicalIF":8.6,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140900262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Advances in the Synthesis of Bioorthogonal Reagents: s-Tetrazines, 1,2,4-Triazines, Cyclooctynes, Heterocycloheptynes, and trans-Cyclooctenes 生物正交试剂合成的进展：s-四嗪、1,2,4-三嗪、环辛炔、杂环庚炔和反式环辛烯。

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-05-04 DOI: 10.1007/s41061-024-00455-y

Yinzhi Fang, Ashlyn S. Hillman, Joseph M. Fox

引用次数: 0

Water-Soluble Small Organic Fluorophores for Oncological Theragnostic Applications: Progress and Development 用于肿瘤治疗应用的水溶性小型有机荧光团：进展与发展

IF 8.6 2区化学

Topics in Current Chemistry Pub Date : 2024-04-26 DOI: 10.1007/s41061-024-00458-9

Ashanul Haque, Khalaf M. Alenezi, Abdulmohsen Khalaf Dhahi Alsukaibi, Ahmed A. Al-Otaibi, Wai-Yeung Wong

{"title":"Water-Soluble Small Organic Fluorophores for Oncological Theragnostic Applications: Progress and Development","authors":"Ashanul Haque, Khalaf M. Alenezi, Abdulmohsen Khalaf Dhahi Alsukaibi, Ahmed A. Al-Otaibi, Wai-Yeung Wong","doi":"10.1007/s41061-024-00458-9","DOIUrl":"10.1007/s41061-024-00458-9","url":null,"abstract":"<div><p>Cancer is one of the major noncommunicable diseases, responsible for millions of deaths every year worldwide. Though various cancer detection and treatment modalities are available today, many deaths occur owing to its late-stage detection and metastatic nature. Noninvasive detection using luminescence-based imaging tools is considered one of the promising techniques owing to its low cost, high sensitivity, and brightness. Moreover, these tools are unique and valuable as they can detect even the slightest changes in the cellular microenvironment. To achieve this, a fluorescent probe with strong tumor uptake and high spatial and temporal resolution, especially with high water solubility, is highly demanded. Recently, several water-soluble molecules with emission windows in the visible (400–700 nm), first near-infrared (NIR-I, 700–1000 nm), and second near-infrared (NIR-II, 1000–1700 nm) windows have been reported in literature. This review highlights recently reported water-soluble small organic fluorophores/dyes with applications in cancer diagnosis and therapeutics. We systematically highlight and describe the key concepts, structural classes of fluorophores, strategies for imparting water solubility, and applications in cancer therapy and diagnosis, i.e., theragnostics. We discuss examples of water-soluble fluorescent probes based on coumarin, xanthene, boron–dipyrromethene (BODIPY), and cyanine cores. Some other emerging classes of dyes based on carbocyclic and heterocyclic cores are also discussed. Besides, emerging molecular engineering methods to obtain such fluorophores are discussed. Finally, the opportunities and challenges in this research area are also delineated.</p>\u0000<img></div>","PeriodicalId":802,"journal":{"name":"Topics in Current Chemistry","volume":"382 2","pages":""},"PeriodicalIF":8.6,"publicationDate":"2024-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140802378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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