Letters in Organic Chemistry最新文献_第5页

A Linear and Stereoselective Approach for the Synthesis of Dapoxetine from Benzaldehyde 从苯甲醛合成达泊西汀的线性和立体选择性方法

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-22 DOI: 10.2174/0115701786288732240214102952

Ramakoteswara Rao Chinta, Kumaraswamy Paridala, Vijay Kumar Tulam

引用次数: 0

A Simple and Efficient Path for the Synthesis Antineoplastic Agent (2R,3R,4S,5R)-5-(6-Amino-2-Chloropurin-9-yl)-4-Fluoro-2-(Hydroxymethyl) oxolan-3-ol (Clofarabine) 合成抗肿瘤药物 (2R,3R,4S,5R)-5-(6-氨基-2-氯嘌呤-9-基)-4-氟-2-(羟甲基)氧杂戊环-3-醇（氯法拉滨）的简单高效途径

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-22 DOI: 10.2174/0115701786287468240209105224

Laxmi Kumari Nagarapu, Chithaluri Sudhakar, Suresh Babu Namani

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Catalyst-free Approach to Dihydropyrimidones Using Glycerol/Ethyl Lactate as a Recyclable and Biodegradable Promoting Medium 使用甘油/乳酸乙酯作为可回收和生物降解促进介质的二氢嘧啶酮无催化剂方法

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-12 DOI: 10.2174/0115701786277258231218092916

Smriti Kushwaha, Swastika Singh, Jyoti Baranwal, Archana Jyoti

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Exploring the Supramolecular Features, Computational Studies, and Molecular Docking Studies of a Carbamate Schiff Base 探索氨基甲酸酯席夫碱的超分子特征、计算研究和分子对接研究

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-02 DOI: 10.2174/0115701786283444231128061732

Sibel Demir Kanmazalp, Necmi Dege, Nabajyoti Baildya, Suman Adhikari

{"title":"Exploring the Supramolecular Features, Computational Studies, and Molecular Docking Studies of a Carbamate Schiff Base","authors":"Sibel Demir Kanmazalp, Necmi Dege, Nabajyoti Baildya, Suman Adhikari","doi":"10.2174/0115701786283444231128061732","DOIUrl":"https://doi.org/10.2174/0115701786283444231128061732","url":null,"abstract":": In the carbamate Schiff base compound, the molecule is stabilized by intramolecular hydrogen bonding interactions along with π···π stacking and C–H···π contacts that lead to the molecule generating diverse supramolecular architecture. The fingerprint plots associated with Hirshfeld surface analysis indicate that the most important contributions for the crystal packing are from H⋯H/H⋯H (81.8%), H⋯O/O⋯H (7.5%), and H⋯N/N⋯H (1.9%) interactions. Furthermore, a computational study is performed to find the interaction energy between molecular pairs, and a description of the active site of the compound has been included. The study inferred the role of various types of interaction energies in stabilizing the molecular pair. Additionally, the carbamate Schiff base compound was tested as a possible inhibitor for a group of the SARS-CoV-2 proteins employing a molecular docking approach. Papain-like protease (PLpro) was shown to have the highest binding affinities. The carbamate Schiff base compound with PLpro’s docking score falls within the acceptable levels for a hit compound.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"7 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139664715","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

Metal-Free Selective para-Tosyloxylation of N-Arylbenzamides using [Hydroxy( tosyloxy)iodo]benzene 使用[羟基(对甲苯磺酰氧基)碘]苯对 N-芳基苯甲酰胺进行无金属选择性对甲苯磺酰氧基化反应

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-02 DOI: 10.2174/0115701786275866231117113843

Neha Rani, Deepak Kumar Aneja, Mayank Kinger, Rinku Soni, Monika Sihag, Sandeep Malik

引用次数: 0

Mild and efficient synthesis of para-substituted 2-hydroxymethyl piperazine.... 对位取代的 2-羟甲基哌嗪的温和高效合成....

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-02 DOI: 10.2174/0115701786283816240123103232

Zijian Liang, Liyuan Guo, Qian Li, Chunyan Liu, Chao Liu, Shi Wu

引用次数: 0

Harnessing Computational Modeling for Efficient Drug Design Strategies 利用计算建模实现高效药物设计策略

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-02 DOI: 10.2174/0115701786267754231114064015

Kuldeep Singh, Bharat Bhushan, Akhalesh Kumar Dube, Anit Kumar Jha, Ketki Rani, Akhilesh Kumar Mishra, Prateek Porwal

{"title":"Harnessing Computational Modeling for Efficient Drug Design Strategies","authors":"Kuldeep Singh, Bharat Bhushan, Akhalesh Kumar Dube, Anit Kumar Jha, Ketki Rani, Akhilesh Kumar Mishra, Prateek Porwal","doi":"10.2174/0115701786267754231114064015","DOIUrl":"https://doi.org/10.2174/0115701786267754231114064015","url":null,"abstract":": Computational modeling has become a crucial tool in drug design, offering efficiency and cost-effectiveness. This paper discusses the various computational modeling techniques used in drug design and their role in enabling efficient drug discovery strategies. Molecular docking predicts the binding affinity of a small molecule to a target protein, allowing the researchers to identify potential lead compounds and optimize their interactions. Molecular dynamics simulations provide insights into protein-ligand complexes, enabling the exploration of conformational changes, binding free energies, and fundamental protein-ligand interactions. Integrating computational modeling with machine learning algorithms, such as QSAR modeling and virtual screening, enables the prediction of compound properties and prioritizes potential drug candidates. High-performance computing resources and advanced algorithms are essential for accelerating drug design workflows, with parallel computing, cloud computing, and GPU acceleration reducing computational time. The paper also addresses the challenges and limitations of computational modeling in drug design, such as the accuracy of scoring functions, protein flexibility representation, and validation of predictive models. It emphasizes the need for experimental validation and iterative refinement of computational predictions to ensure the reliability and efficacy of designed drugs.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"81 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139664594","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

Thiourea-Ammonium Chloride Mediated Knoevenagel Condensation as an Intermediate in the Synthesis of Pyrimidine Scaffolds under Solvent-free Condition 在无溶剂条件下以硫脲-氯化铵介导的克诺文纳格尔缩合为中间体合成嘧啶支架

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-02 DOI: 10.2174/0115701786286587240130114029

A. M. Rayate, M. R. Gaware

引用次数: 0

Treatment of Reactive Orange 16 Dye-Bearing Wastewater by Electro-Fenton Process with Stainless-Steel Electrodes: Statistical Optimization and Operational Analysis 使用不锈钢电极的电-芬顿工艺处理活性橙 16 染料废水：统计优化和运行分析

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-02-01 DOI: 10.2174/0115701786294340240129071221

Imran Ahmad, Debolina Basu

{"title":"Treatment of Reactive Orange 16 Dye-Bearing Wastewater by Electro-Fenton Process with Stainless-Steel Electrodes: Statistical Optimization and Operational Analysis","authors":"Imran Ahmad, Debolina Basu","doi":"10.2174/0115701786294340240129071221","DOIUrl":"https://doi.org/10.2174/0115701786294340240129071221","url":null,"abstract":": In the current work, the Electro-Fenton (EF) based Reactive Orange 16 (RO16) dye treatment was studied and compared with central composite (CC) and Taguchi design (TD) statistical optimization tools. Color removal (RC) and COD decay (RCOD) were chosen responses for the effect of pH (A), electrolysis time (B), initial dye concentration (C), and current density (D). The facecentred CC design and L16 orthogonal array were used in the experimental procedures. At optimal conditions, the coefficient of determination (R2) values of 0.99 for CC and 0.97 for TD suggest statistical significance and good model agreement. The results of the ANOVA and Prob. > F values supported the model’s successful experimental data fitting. Taguchi method was found as an appropriate methodology for parameter percentage contributions with fewer experimental runs. Moreover, the S/N ratio charts proved to be a successful CC design replacement. The current density and pH were found to be the most important factors for the EF process. A higher biodegradability (BOD5/COD) and minimum iron concentration (0.45 mg/L) in the effluent sludge demonstrated good environmental disposal suitability. In the last, the effect of various inhibitors/scavengers (SO4 −2, PO4 −3, EDTA, etc.) on the EF process performance was also carried out.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"38 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139664680","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

Facile Synthesis and Antitumor Activity of o-Iodoaromatic Ether 邻碘芳香族醚的简易合成和抗肿瘤活性

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-01-29 DOI: 10.2174/0115701786262911240121105544

Xiaoxia Mao, Yuying Zhang, Keyang Wang, Guiqin Zhao, Dejun Zhou, Zhengguo Cui

引用次数: 0