Letters in Organic Chemistry最新文献_第6页

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

Novel Amide Functionalized Trifluoromethyl thieno[2,3-b]pyridine Derivatives: Anti-cancer Activity and Molecular Docking Studies 新型酰胺官能化三氟甲基噻吩并[2,3-b]吡啶衍生物：抗癌活性和分子对接研究

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786272432231211100408

Sailu Betala, Naveen Puram, Udayasri Bhanothu

引用次数: 0

1,2,4-Triazole-conjugated Fluoroquinolones as Potential Candidates for New Antibacterial Agents 1,2,4-三唑共轭氟喹诺酮类药物作为新型抗菌剂的潜在候选药物

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786270260231215101046

Yildiz Uygun Cebeci, Sengul Alpay Karaoglu

引用次数: 0

Insight into the Various Approaches Undertaken for the Synthesis of Quinoline Hybrids Imparting Diverse Therapeutic Activities 深入了解合成具有多种治疗活性的喹啉杂化物的各种方法

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786279549231228125141

Ruchi Sharma, Chandana Majee, Rupa Mazumder, Avijit Mazumder, Swarupanjali Padhi, Akshay Kumar

{"title":"Insight into the Various Approaches Undertaken for the Synthesis of Quinoline Hybrids Imparting Diverse Therapeutic Activities","authors":"Ruchi Sharma, Chandana Majee, Rupa Mazumder, Avijit Mazumder, Swarupanjali Padhi, Akshay Kumar","doi":"10.2174/0115701786279549231228125141","DOIUrl":"https://doi.org/10.2174/0115701786279549231228125141","url":null,"abstract":": Quinoline is one of the promising and prominent biologically active N-based heterocyclic compounds. This review paper aims to discuss the synthetic approaches, summarized from various research articles on the preparation of quinoline derivatives intended for different therapeutic activities like antifungal activity, anticancer activity, anticonvulsant activity, antitubercular activity, antimalarial activity, anti-Alzheimer activity and so on. The comprehensive study complies with all related publications and trademark publications demonstrating the synthesis and biological aspects of quinoline derivatives. Various types of quinoline hybrids were synthesized and treated for therapeutic activity, including anticancer, antitubercular, anti-Alzheimer, antioxidant, and antifungal activity, which have been analyzed. Quinoline is a planner hetero-aromatic compound with the chemical formula C9H7N. Several wellknown synthetic routes to the quinoline skeleton include Friedlander synthesis, Knorr quinoline synthesis, and Skraup reaction. Researchers may use other techniques or alter current strategies to reach their objectives, depending on what exact structure and therapeutic action they are investigating. The availability of starting materials, reaction conditions, scalability, desired regioselectivity, and functionalization of the quinoline core all have a role in the choice of synthetic method. This review covers the latest literature and knowledge on the synthetic procedures for numerous quinoline and its derivatives and their biological and pharmacological application.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"39 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139579687","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

Synthesis of N1-caffeoyl-N10-dihydrocaffeoylspermidine (Scotanamine D) 合成 N1-咖啡酰-N10-二氢咖啡酰开胃苷（司可坦胺 D）

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786282079231229050431

Jingwen Ji, Zafar Iqbal, Liuyan Li, Jian Sun, Pengjuan Zhou, Lijuan Zhai, Lili He, Dong Tang, Jinbo Ji, Haikang Yang, Zhixiang Yang

引用次数: 0

Synthesis of New Glucose-containing 5-Arylisoxazoles and their Enzyme Inhibitory Activity 新的含葡萄糖的 5-芳基异噁唑的合成及其酶抑制活性

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786283334231228104931

Roshanak Hariri, Aida Iraji, Somayeh Mojtabavi, Mina Saeedi, Mohammad Ali Faramarzi, Mohsen Amini, Tahmineh Akbarzadeh

{"title":"Synthesis of New Glucose-containing 5-Arylisoxazoles and their Enzyme Inhibitory Activity","authors":"Roshanak Hariri, Aida Iraji, Somayeh Mojtabavi, Mina Saeedi, Mohammad Ali Faramarzi, Mohsen Amini, Tahmineh Akbarzadeh","doi":"10.2174/0115701786283334231228104931","DOIUrl":"https://doi.org/10.2174/0115701786283334231228104931","url":null,"abstract":": Carbohydrates are an important group of biomolecules that have received special attention due to their significant role in the design and synthesis of new bioactive compounds. In this study, a new class of 5-arylisoxazole-glucose hybrids was designed and synthesized for evaluation of their inhibitory effects on α-glucosidase, α-amylase, and tyrosinase. The target compounds depicted selective α-glucosidase inhibitory activity over α-amylase, which is an important factor in reducing probable gastrointestinal problems in the treatment of type 2 diabetes. In this respect, compound 9a, possessing the phenylisoxazole group, was found to be the most potent α-glucosidase inhibitor (IC50 = 292.2 ± 0.1 µM) compared to acarbose (IC50 = 750.2 ± 0.1 µM) as the positive control. All compounds were also evaluated for their anti-tyrosinase effect, and among them, compound 9j, containing a fluoroaryl moiety, showed potent activity (IC50 = 50.1 ± 6.3 µM) in comparison to kojic acid (IC50 = 23.6 ± 2.6 µM). Also, docking studies were performed to investigate the probable mode of action, which indicated the construction of important H-bonding interactions between the sugar moiety and the enzyme’s active sites. According to the results, hybrids containing heterocycles attached to glucose can be used to inhibit α-glucosidase.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"30 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139579701","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

Structure-based Drug Design of New Cinnamic Acid Derivatives as Tyrosinase Inhibitors 基于结构的新肉桂酸衍生物酪氨酸酶抑制剂药物设计

IF 0.8 4区化学

Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786263337231227113513

Fayezeh Yousefnejad, Mohammad Hossein Sayahi, Ali Mazzam, Fatemeh Gholami, Nader Tanideh, Cambyz Irajie, Helia Tayebi, Fatemeh Rasekh, Bagher Larijani, Maliheh Barazandeh Tehrani, Mohammad Mahdavi, Aida Iraji

引用次数: 0