Letters in Organic Chemistry最新文献

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Malic Acid as a Green Catalyst for the N-Boc Protection under Solvent-free Condition 苹果酸作为无溶剂条件下保护 N-Boc 的绿色催化剂
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786278928231218113855
Ashok Pise, Shripad M Patil, Ajit P Ingale
{"title":"Malic Acid as a Green Catalyst for the N-Boc Protection under Solvent-free Condition","authors":"Ashok Pise, Shripad M Patil, Ajit P Ingale","doi":"10.2174/0115701786278928231218113855","DOIUrl":"https://doi.org/10.2174/0115701786278928231218113855","url":null,"abstract":": A protocol for the Chemoselective N-Boc protection of various types of amines has been developed. This includes heteroaryl, aliphatic, and alicyclic amines. The process makes use of malic acid as a catalyst and operates efficiently at ambient temperature without the need for solvents. This technique has been proven to effectively protect a wide range of functionalized amines containing both electron-donating and electron-withdrawing substituents. The benefits of this method include its fast reaction rate, high selectivity, excellent yield, catalyst recyclability, and environmentally friendly conditions. background: A green, efficient, and solvent-free reaction enlarge for Chemoselective N-Boc protection of aromatic, aliphatic, and heterocyclic amine using malic acid-catalyzed under ambient temperature. The described technique successfully performs the N-Boc on a wide range of functionalized aliphatic, aromatic, and hetero-aromatic amines. The advantage of this method has studied the different types of amines that contain electron-donating as well as electron-withdrawing substituents. The reaction works by rapid reaction rate, high selectivity, solvent-free, excellent yield, catalyst recycle, and greener route. This work presents a green, economical, and eco-friendly protocol. result: In the present work to investigate the scope and disadvantages of this solvent-free N-ter-butoxycarbonylation of amine derivatives catalyzed under malic acid, we can study with the model the reaction of aniline react with di-ter-butyl carbonate (1:1 mmol) and malic acid (15 mol%) under solvent-free reaction conditions to give ter-butyl-phenyl carbonate. (Scheme 2) The reaction was completed within 5 min at room temperature and the corresponding N-Boc protected aniline was obtained in 98 % yield. To appreciate the role of malic acid on the N-Boc protection of amine, we have analyzed the reaction of aniline with di-ter-butyl carbonate in catalyst-free conditions at room temperature. It should be noted that the catalyst-free condition and reaction time of 12 h, were obtained in a 25 % yield. Whereas after 24 hours, it was observed to increase only 37 % yield. All amines derivatives undergo reaction at room temperature without a catalyst for 24 h. The N-Boc protection of amine under the malic acid applies to increases yield and reaction time as compared to the absence of a catalyst.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"28 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139580774","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
Nanostructured Iron (III)-Copper (II) Binary Oxide as a Highly Efficient Magnetically Recoverable Nanocatalyst for Facile One-pot Synthesis of 2, 4, 5-trisubstituted Imidazole and 1, 4-dihydro Pyridine Derivatives under Solvent-free Conditions 纳米结构铁(III)-铜(II)二元氧化物作为高效磁性可回收纳米催化剂,在无溶剂条件下轻松实现 2, 4, 5-三取代咪唑和 1, 4-二氢吡啶衍生物的一步法合成
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786277621231226160450
Dhananjay N. Gaikwad, Suresh T. Gaikwad, Rajesh K. Manjul, Anjali S. Rajbhoj, Dayanand M. Suryavanshi
{"title":"Nanostructured Iron (III)-Copper (II) Binary Oxide as a Highly Efficient Magnetically Recoverable Nanocatalyst for Facile One-pot Synthesis of 2, 4, 5-trisubstituted Imidazole and 1, 4-dihydro Pyridine Derivatives under Solvent-free Conditions","authors":"Dhananjay N. Gaikwad, Suresh T. Gaikwad, Rajesh K. Manjul, Anjali S. Rajbhoj, Dayanand M. Suryavanshi","doi":"10.2174/0115701786277621231226160450","DOIUrl":"https://doi.org/10.2174/0115701786277621231226160450","url":null,"abstract":": The Fe (III)-Cu (II) binary oxide magnetic nanocatalyst emerges as an environmentally friendly and highly efficient solid acid catalyst, demonstrating remarkable utility in the one-pot synthesis of 2, 4, 5-trisubstituted imidazole and 1,4-dihydropyridine compounds, all achieved under solvent-free conditions. A facile co-precipitation method was used to synthesize nanostructured Fe-Cu binary oxide. Notably, this Fe-Cu binary oxide magnetic nanocatalyst proves its eco-friendly credentials as an exceptionally efficient and reusable catalyst, offering ease of handling, recovery, and multiple uses with minimal reactivity loss. Furthermore, the Fe (III)-Cu (II) binary oxide magnetic nanocatalyst's magnetic separability enhances its practicality, allowing for effortless catalyst retrieval after reactions. Significantly, the structural characteristics are meticulously elucidated through advanced analytical techniques, including 1 H and 13C nuclear magnetic resonance (NMR) spectroscopy. This work presents a versatile and sustainable solution for catalysis, with wide-reaching implications for green chemistry and the development of reusable, efficient catalysts for organic synthesis. The exceptional performance and eco-friendliness of the Fe-Cu binary oxide magnetic nanocatalyst underscore its practical significance. Fe-Cu binary oxide magnetic nanocatalyst exhibits the highest catalytic activity compared to others. The employment of this catalyst consistently delivers excellent yields in the target reactions, highlighting its potential to contribute positively to sustainable chemical processes.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"7 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139580632","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 Methyl N-phenylcarbamate Derivatives by Xphos Pd G2 Catalyzed Intermolecular Amidation Reaction Xphos Pd G2 催化分子间酰胺化反应合成 N-苯基氨基甲酸甲酯衍生物
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786261811231126174656
Yan-fen Shi, Zheng Wu, Jie Mou, Hong-hua Yuan
{"title":"Synthesis of Methyl N-phenylcarbamate Derivatives by Xphos Pd G2 Catalyzed Intermolecular Amidation Reaction","authors":"Yan-fen Shi, Zheng Wu, Jie Mou, Hong-hua Yuan","doi":"10.2174/0115701786261811231126174656","DOIUrl":"https://doi.org/10.2174/0115701786261811231126174656","url":null,"abstract":": The utilization of palladium catalysts in cross-coupling reactions has emerged as a highly promising method for the facile formation of aryl C-N bonds, operating under mild conditions. In this study, we present an efficient approach for the synthesis of methyl N-phenyl carbamate derivatives through the intermolecular amidation of aryl chlorides, catalyzed by Xphos Pd G2. The developed protocol has demonstrated remarkable efficacy, offering several advantages. Notably, the intermolecular amidation reaction exhibited good chemoselectivity, allowing for the precise targeting of desired C-N bond formations while maintaining the integrity of other functional groups. Additionally, this methodology showcases exceptional functional group compatibility, accommodating a diverse array of moieties, including sensitive groups that are traditionally challenging to handle. The Xphos Pd G2 catalyst has proven to be instrumental in orchestrating this transformation, exhibiting high catalytic activity and selectivity. Furthermore, this protocol stands out for its operational simplicity, making it a practical choice for synthetic chemists seeking a straightforward and reliable route to access methyl N-phenyl carbamate derivatives. Overall, this study not only expands the synthetic toolbox for C-N bond formations, but also underscores the significance of palladium-catalyzed methodologies in modern organic synthesis. The reported findings hold substantial promise for applications in medicinal chemistry and material science, where the facile construction of aryl C-N bonds is of paramount importance","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"7 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139579700","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
Celecoxib Catalyzed the Coupling Reaction of Epoxide and CO2 塞来昔布催化环氧化物与二氧化碳的偶联反应
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786276731231206113215
Ling Wu, Xiaocheng Xia, Wenying An, Wenshan Cui, Yue Liu, Wei Lv, Fengtian Wu
{"title":"Celecoxib Catalyzed the Coupling Reaction of Epoxide and CO2","authors":"Ling Wu, Xiaocheng Xia, Wenying An, Wenshan Cui, Yue Liu, Wei Lv, Fengtian Wu","doi":"10.2174/0115701786276731231206113215","DOIUrl":"https://doi.org/10.2174/0115701786276731231206113215","url":null,"abstract":": In this study, high yields of various cyclic carbonates were obtained by employing the drug celecoxib to promote the coupling reaction of CO2 and epoxide using tetrabutylammonium bromide. This strategy enabled the synthesis of benzoic acid, phenylpropiolic acid, and 2, 4- quinazolinedione. In addition, the model reaction mechanism was proposed. background: Cyclic carbonates have a high economic value and broad application as intermediate in fine chemicals, monomers for synthesizing active polymers, polar aprotic solvents in organic reactions and electrolytes in lithium-ion batteries.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"26 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139579708","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
An Effective Algorithm Based on Sequence and Property Information for N4-methylcytosine Identification in Multiple Species 一种基于序列和属性信息的有效算法,用于在多个物种中鉴定 N4-甲基胞嘧啶
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-26 DOI: 10.2174/0115701786277281231228093405
Lichao Zhang, Xueting Wang, Kang Xiao, Liang Kong
{"title":"An Effective Algorithm Based on Sequence and Property Information for N4-methylcytosine Identification in Multiple Species","authors":"Lichao Zhang, Xueting Wang, Kang Xiao, Liang Kong","doi":"10.2174/0115701786277281231228093405","DOIUrl":"https://doi.org/10.2174/0115701786277281231228093405","url":null,"abstract":": N4-methylcytosine (4mC) is one of the most important epigenetic modifications, which plays a significant role in biological progress and helps explain biological functions. Although biological experiments can identify potential 4mC sites, they are limited due to the experimental environment and labor-intensive process. Therefore, it is crucial to construct a computational model to identify the 4mC sites. Some computational methods have been proposed to identify the 4mC sites, but some problems should not be ignored, such as those presented as follows: (1) a more accurate algorithm is required to improve the prediction, especially for Matthew’s correlation coefficient (MCC); (2) easier method is needed for clinical research to design medicine or treat disease. Considering these aspects, an effective algorithm using comprehensible encoding in multiple species was proposed in this study. Since nucleotide arrangement and its property information could reflect the sequence structure and function, several feature vectors have been developed based on nucleotide energy information, trinucleotide energy information, and nucleotide chemical property information. Besides, feature effect has been analyzed to select the optimal feature vectors for multiple species. Finally, the optimal feature vectors were inputted into the CatBoost algorithm to construct the identification model. The evaluation results showed that our study obtained the highest MCC, i.e., 2.5%~11.1%, 1.4%~17.8%, 1.1%~7.6%, and 2.3%~18.0% higher than previous models for the A. thaliana, C. elegans, D. melanogaster, and E. coli datasets, respectively. These satisfactory results reflect that the proposed method is available to identify 4mC sites in multiple species, especially for MCC. It could provide a reasonable supplement for biological research.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"18 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139579696","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 Comprehensive Review of the Benzimidazole Scaffold as a Potential Nucleus for Anti-Ulcer Activity 苯并咪唑支架作为抗溃疡潜在核心的全面综述
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-25 DOI: 10.2174/0115701786267759231121070546
Kuldeep Singh, Bharat Bhushan, Ajit Kumar Varma, Ravi Shekhar, Rajeev Kumar Sharma, Niladry Sekhar Ghosh, Ekta Pandey, Sunam Saha, Shivendra Kumar, Avinash Kumar Mishra, Mohit Agarwal
{"title":"A Comprehensive Review of the Benzimidazole Scaffold as a Potential Nucleus for Anti-Ulcer Activity","authors":"Kuldeep Singh, Bharat Bhushan, Ajit Kumar Varma, Ravi Shekhar, Rajeev Kumar Sharma, Niladry Sekhar Ghosh, Ekta Pandey, Sunam Saha, Shivendra Kumar, Avinash Kumar Mishra, Mohit Agarwal","doi":"10.2174/0115701786267759231121070546","DOIUrl":"https://doi.org/10.2174/0115701786267759231121070546","url":null,"abstract":": The benzimidazole scaffold is a promising nucleus for developing novel therapeutic agents for ulcer treatment. Its unique chemical structure provides desirable pharmacological properties, such as excellent bioavailability, metabolic stability, and low toxicity, making it an attractive candidate for ulcer treatment. Several benzimidazole derivatives have shown significant anti-ulcer activity in preclinical and clinical studies, acting through multiple pathways, including inhibition of gastric acid secretion, suppression of gastric inflammation, and promotion of mucosal protection. Some benzimidazole derivatives have also demonstrated anti-Helicobacter pylori activity, suggesting their potential for eradicating bacteria associated with ulcer formation. However, challenges such as poor solubility and limited selectivity remain. Various approaches, such as prodrug design and formulation optimization, have been explored to overcome these issues and improve the therapeutic profile of benzimidazole derivatives. Overall, the benzimidazole scaffold holds great promise as a nucleus for developing novel anti-ulcer agents. Further research and optimization efforts are needed to harness its full potential and translate it into effective treatments for ulcers. With continued advancements in medicinal chemistry and drug design, benzimidazole-based compounds may offer new therapeutic options for patients suffering from ulcers and related gastrointestinal disorders. Hence, this review highlights the knowledge about benzimidazole scaffold, the mechanism of ulcer formation, and various benzimidazole derivatives with anti-ulcer activity, which can be further studied in pre-clinical and clinical trials.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"65 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139587149","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
Atomic Electrostatic Potential as a Descriptor of Aminolysis of Phenyl and Thiophenyl Acetates and Hydrolysis of Acetanilides 作为苯基和硫代苯基乙酸酯氨基分解和乙酰苯胺水解描述符的原子静电势
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-25 DOI: 10.2174/0115701786287226240104045123
Evgeny Krylov, Lyudmila Virzum, Matvey Gruzdev, Ulyana Chervonova
{"title":"Atomic Electrostatic Potential as a Descriptor of Aminolysis of Phenyl and Thiophenyl Acetates and Hydrolysis of Acetanilides","authors":"Evgeny Krylov, Lyudmila Virzum, Matvey Gruzdev, Ulyana Chervonova","doi":"10.2174/0115701786287226240104045123","DOIUrl":"https://doi.org/10.2174/0115701786287226240104045123","url":null,"abstract":"Hydrolysis of acetanilides and aminolysis of phenyl and thiophenyl acetates are related reactions since these are processes of nucleophilic substitution on the carbonyl carbon. Current views of chemical reactivity based on the DFT theory rely upon reactivity indices that are descriptors of both the reaction center and the molecule as a whole, and have not been applied to the given processes before. One of such descriptors is an atomic electrostatic potential. The given parameter was calculated by the DFT theory M06/6-311+G (non-specific solvation, MeCN, SMD, and full optimization) for the structures of substituted phenyl acetates XPhO-C(O)Me, acetanilides XPhNHC(O)Me, thiophenyl acetates ZPhSC(=O)Me, and benzyl amines XPhСH2NH2 (X, Z substituents). It has been found that all relationships between the atomic electrostatic potential, the charge on the reaction center in the Hirshfeld scheme, and logK are symbatic. Consequently, in all of the cases, the rate is determined by the nucleophilic attack on the reaction center, with the activity/selectivity relationship being observed. The fact that the reaction rate is limited by the nucleophilic attack of the reagent is not inconsistent with the views of the reaction being concerted, since it is known that such reactions may be quite concerted though not quite synchronous.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"125 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139587148","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 New Bioactive Thiazolidinone-based Azo Dye for Naked-eye Colorimetric Detection of Cyanide Ions 一种基于噻唑烷酮的新型生物活性偶氮染料,用于裸眼比色检测氰化物离子
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-25 DOI: 10.2174/0115701786278059231122061237
Zahra Zamiraei, Kurosh Rad-Moghadam
{"title":"A New Bioactive Thiazolidinone-based Azo Dye for Naked-eye Colorimetric Detection of Cyanide Ions","authors":"Zahra Zamiraei, Kurosh Rad-Moghadam","doi":"10.2174/0115701786278059231122061237","DOIUrl":"https://doi.org/10.2174/0115701786278059231122061237","url":null,"abstract":": A new bioactive azo dye embedding a thiazolidinone heterocyclic core was designed and synthesized for antibacterial application and colorimetric sensing of cyanide ion (CNˉ) in organic solutions. The structure of the prepared dye was elucidated from its 1H NMR, FT-IR and UV–vis spectral data. It proved to be a fast and sensitive colorogenic sensor for detection of CNˉ. Spectroscopic studies were carried out to investigate the effect of different CNˉ concentrations on the detection efficiency. Moreover, the studies revealed no significant competition or influence of other anions on sensitivity of CNˉ detection by the synthesized dye. A Job's plot indicated a 1:1 stoichiometry of the dye and CNˉ in their colorful complex. Further development of the method for naked-eye detection of CNˉ in low-concentration aqueous solutions was achieved by using the cellulose papers painted with the dye. The as-prepared testing paper allowed CNˉ sensing in concentrations as low as 2 μM. Evaluation of the dye for antibacterial activities using the well diffusion technique displayed that its inhibitory activity is at least as good as and in some cases superior to ampicillin against the bacterial strains employed in the zone assay. In response to CN¯, the dye changes color from yellow to reddish brown that accounts for its significant interactions with CNˉ and affords a naked-eye sensing method without resorting to any spectroscopic instrumentation. background: Cyanide ion is a serious pollutant of industrial wastewaters and is highly toxic for mammals. objective: A new bioactive azo dye embedding a thiazolidinone heterocyclic core was designed and synthesized for antibacterial application and colorimetric sensing of cyanide ions in organic solutions. method: The structures of prepared dyes were confirmed by 1H NMR, FTIR and UV–vis spectroscopies. It was found to be a fast and sensitive colorogenic sensor for detection of CN¯ ions. result: . In response to CN¯ ion, Spectroscopic studies were investigated of the interaction of synthesized dye with cyanide ion in competition with other anions and different concentrations of cyanide ion. The result of the Job's plot indicating that the stoichiometry binding ratios of synthesized dye and CN¯ is 1:1. Further development of the method for naked-eye detection of cyanide ion in low-concentration aquase solutions was achieved by using the cellulose papers painted with the dye. The as-prepared testing paper allowed CN¯ sensing in concentrations of 2 µM. Evaluation of the dye for antibacterial activities using the well diffusion technique displayed that its inhibitory activity is at least as good as and in some cases superior to ampicillin against the bacterial strains employed in the zone assay.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"2 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139587250","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
Molecular Docking of Phytomolecules of Grain Amaranth (Amaranthus hypochondriacus) with AKR1C3 Protein Involved in Prostate Cancer in Human Beings 谷苋菜(Amaranthus hypochondriacus)植物大分子与涉及人类前列腺癌的 AKR1C3 蛋白的分子对接研究
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-25 DOI: 10.2174/0115701786275607231228094526
Dinesh Pandey, Manisha Bharti, Anubhav Rana, Sharat Prabhakaran, Rashmi Chauhan
{"title":"Molecular Docking of Phytomolecules of Grain Amaranth (Amaranthus hypochondriacus) with AKR1C3 Protein Involved in Prostate Cancer in Human Beings","authors":"Dinesh Pandey, Manisha Bharti, Anubhav Rana, Sharat Prabhakaran, Rashmi Chauhan","doi":"10.2174/0115701786275607231228094526","DOIUrl":"https://doi.org/10.2174/0115701786275607231228094526","url":null,"abstract":"aims: To know capability of phytomolecules (alpha-tocopherol, squalene, phytol) in grain Amaranth as drug candidate against AKR1C3 protein, responsible for prostate cancer. background: Amaranth is a pseudocereal, filled with medicinal properties, so for validation in initial stage, docking is cost effective and time saving approach with reliable outcomes. objective: Evaluation of grain Amaranth phytomolecules (alpha-tocopherol, squalene, phytol) as potential compounds against dreadful disease like prostate cancer. method: To evaluation capabilities of alpha-tocopherol, squalene, phytol as drug candidate first they screened for drug-likeliness caharcter along with ADME properties and anti-cancerous characteristics, SWISS-ADME, pkCSM, pass program was utilized for this purpose. second step was, to prepare individual ligand and protein to interaction with the suitable software like BIOVIA. third step was, perform interaction between individual ligand and protein with the assistance of Auto DOCK vina. result: Results were satisfactory, every ligand exhibited significantly and effective bonding with target protein AKR1C3. highest interaction was exhibited by alpha-tocopherol (-9.8 KCal/mol) followed by squalene (-8.9 KCal/mol) subsequently phytol (7.4 KCal/mol). reference drug relugolix showed -7.0 KCal/mol binding energy with target protein AKR1C3. conclusion: docking is an approach to analysis interaction between two molecules. it is cost effective, time saving method to approve a compound as possible drug candidate in initial stage. All three ligands alpha-tocopherol, squalene, phytol showed more and signifacnt interaction with target protein AKR1C3 comparison to reference drug relugolix. so this study can further use in in-vivo study to get more confirmation other: NA","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"38 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139580410","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
Towards Antiviral Potential of Biomolecules Derived from Adhatod avasica as Competent Natural Molecules to Treat COVID-19 Virus Variant 从 Adhatod avasica 提取的生物大分子作为治疗 COVID-19 病毒变种的天然有效分子的抗病毒潜力
IF 0.8 4区 化学
Letters in Organic Chemistry Pub Date : 2024-01-25 DOI: 10.2174/0115701786263427231123103651
Mohammad Asif, Mohd Yusuf, Mazen M. Almehmadi, Ahad Alsaiari, Mamdouh Allahyani, Abdulelah Aljuaid, Abdulaziz Alsharif
{"title":"Towards Antiviral Potential of Biomolecules Derived from Adhatod avasica as Competent Natural Molecules to Treat COVID-19 Virus Variant","authors":"Mohammad Asif, Mohd Yusuf, Mazen M. Almehmadi, Ahad Alsaiari, Mamdouh Allahyani, Abdulelah Aljuaid, Abdulaziz Alsharif","doi":"10.2174/0115701786263427231123103651","DOIUrl":"https://doi.org/10.2174/0115701786263427231123103651","url":null,"abstract":": Adhatoda vasica (L.) (Acanthaceae) has essential therapeutic roles and is widely used in the indigenous medicine system or Ayurvedic system of medicine. The important goals of the present study are to report the in-silico anti-corona (COVID-19) activity of different phytochemicals present in A. vasica. This study will help to find specific bioactive compounds, and their use as anti- COVID-19 action for human welfare. A. vasica has chemical phytoconstituents with diverse pharmacological activities. These phytoconstituents have been found active against many diseases such as antibacterial, antitubercular, antivirus, antitussive, hepatoprotective, antiinflammatory, antiulcer, antiurolithiatic, abortifacient, radio modulator, cardio-protection, antidiabetic, antioxidant, anticancer, thrombolytic, antimutagenic, etc. Researchers have been lured to the use of natural and sustainable products with substantial therapeutic potential in the current climate of environmental preservation and safe use. These materials permit biological activity, safety, and compatibility with the environment. Using the SARS-CoV-2 spike receptor (6M0J), we evaluated Adhatoda vasica biomolecules for the Covid-19 variant (RBD- COV-2-S). This study is very encouraging and indicates that herbs should be studied more extensively for their therapeutic benefits.","PeriodicalId":18116,"journal":{"name":"Letters in Organic Chemistry","volume":"15 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139587249","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
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