Molecular Diversity最新文献_第8页

Computer-aided ligand identification of capsaicinoids and their potential functions in metabolic diseases. 辣椒素的计算机辅助配体鉴定及其在代谢疾病中的潜在功能。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-19 DOI: 10.1007/s11030-025-11182-x

Ana Alondra Sobrevilla-Navarro, Omar Ramos-Lopez, Bertha Landeros-Sánchez, María Guadalupe Sánchez-Parada, Ana Elizabeth González-Santiago

{"title":"Computer-aided ligand identification of capsaicinoids and their potential functions in metabolic diseases.","authors":"Ana Alondra Sobrevilla-Navarro, Omar Ramos-Lopez, Bertha Landeros-Sánchez, María Guadalupe Sánchez-Parada, Ana Elizabeth González-Santiago","doi":"10.1007/s11030-025-11182-x","DOIUrl":"https://doi.org/10.1007/s11030-025-11182-x","url":null,"abstract":"Obesity, diabetes, and cardiovascular diseases are major health concerns worldwide. In recent times, research has focused on identifying food-derived molecules and their relationship with metabolic diseases. A study was conducted to establish a process for characterizing the biological targets of capsaicinoids found in chili peppers. Capsaicinoids are a group of compounds including Capsaicin, Dihydrocapsaicin, Nordihydrocapsaicin, Homodihydrocapsaicin, Homocapsaicin, and Nonivamide. The study aimed to use bioinformatics tools to analyze these compounds and their effect on metabolic targets. To achieve this, a search was conducted for SMILES sequences of chili pepper capsaicinoids. The 2D and 3D similarity analyses were performed with compounds known to be experimentally active on their protein targets. These ligands were then analyzed, and predictions were made about enriched biological terms and bio-pathways. A protein-protein interaction analysis was performed on metabolic targets. Additionally, pharmacokinetics and CYP450 interaction prediction were analyzed using capsaicinoids. The molecular activity of the identified ligands for the six capsaicinoids were classified as G-protein-coupled receptors, proteases, membrane receptors, oxidoreductases, erasers, electrochemical transporters, cytochrome P450s, and hydrolases. There are several signaling pathways modulated by capsaicinoids, including insulin signaling, insulin resistance, AGE-RAGE signaling in diabetic complications, endocrine resistance, lipid metabolism, and atherosclerosis. The study found that capsaicin interacts more strongly with pathways that are important in metabolic diseases, such as obesity, cancer, diabetes mellitus, and their complications. These findings could be useful in developing strategies to mitigate the impact of metabolic diseases.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143960698","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

Gut microbial metabolites targeting JUN in renal cell carcinoma via IL-17 signaling pathway: network pharmacology approach. 通过IL-17信号通路靶向肾癌JUN的肠道微生物代谢物：网络药理学方法

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-18 DOI: 10.1007/s11030-025-11188-5

Stany Bala Kumar, Shatakshi Mishra, Anushka Das, Sagnik Nag, Rakesh Naidu

{"title":"Gut microbial metabolites targeting JUN in renal cell carcinoma via IL-17 signaling pathway: network pharmacology approach.","authors":"Stany Bala Kumar, Shatakshi Mishra, Anushka Das, Sagnik Nag, Rakesh Naidu","doi":"10.1007/s11030-025-11188-5","DOIUrl":"https://doi.org/10.1007/s11030-025-11188-5","url":null,"abstract":"The gut microbiome plays a crucial role in renal diseases, influencing conditions such as renal cell carcinoma (RCC), acute kidney injuries, and diabetic nephropathy. Recent studies highlight the association between gut microbial metabolites (GMM) and RCC progression. This study employs a computational network pharmacology framework to explore the mechanistic action of gut microbiota-derived metabolites against RCC. GMM were selected from the gutMgene database and analyzed for common targets using DisGeNET, Gene Card, and OMIM. Downstream analysis included gene ontology, KEGG pathway enrichment, metabolite-target-pathway-disease network construction, and protein-protein interaction analysis. Further, key metabolites were evaluated for drug-likeness, ADMET properties, and molecular docking, followed by molecular dynamics simulations (MDS) to assess complex stability. The JUN/AP-1 gene emerged as the prime target, exhibiting the highest binding affinity with Icaritin (- 5.9 kcal/mol), followed by Quercetin and Luteolin. MDS confirmed the stable binding of Icaritin to the active site throughout the simulation. These GMM may influence anticancer activity through distinct regulatory pathways involving the JUN/AP-1 gene, either by inhibiting or modulating its function. These insights establish a basis for further in vitro and in vivo investigations, supporting the development of microbiome-based therapeutic approaches.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143960935","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

Bioactivity of novel isoxazole-fused heterocycles: comprehensive antimicrobial, antioxidant activities, SwissADME predictions, molecular docking, and DFT analysis. 新型异恶唑融合杂环的生物活性：综合抗菌、抗氧化活性、SwissADME预测、分子对接和DFT分析。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-17 DOI: 10.1007/s11030-025-11180-z

Mohamed A M Abdel Reheim, Moaz M Abdou, Mohamed S A El-Gaby, Mohammad Hasan Al-Omari, Ahmed Abu-Rayyan, Waleed H Al-Assy, Hala M Refat, Ahmed A M Sarhan, Ibrahim S Abdel Hafiz

{"title":"Bioactivity of novel isoxazole-fused heterocycles: comprehensive antimicrobial, antioxidant activities, SwissADME predictions, molecular docking, and DFT analysis.","authors":"Mohamed A M Abdel Reheim, Moaz M Abdou, Mohamed S A El-Gaby, Mohammad Hasan Al-Omari, Ahmed Abu-Rayyan, Waleed H Al-Assy, Hala M Refat, Ahmed A M Sarhan, Ibrahim S Abdel Hafiz","doi":"10.1007/s11030-025-11180-z","DOIUrl":"https://doi.org/10.1007/s11030-025-11180-z","url":null,"abstract":"Among the foremost goals for organic chemists is to discover novel approaches for the synthesis of a particular heterocyclic and its design. Our approach focused on the vital precursor 4-acetyl-3-phenylisoxazol-5(4H)-one 3, as this molecule has an endocyclic carbonyl function in position 5 adjacent to the substituted acetyl function at site 4. Therefore, compound 3 was a crucial component of many types of fused isoxazole. The investigators provide a straightforward synthesis of fused isoxazole from the following categories: pyrano[3,2-d]isoxazole 4 & 6, isochromeno[4,3-d]isoxazole 5, isoxazolo[4',5':5,6]pyrano[3,4-c]pyridine 7, thieno[3',4':4,5]pyrano [3,2-d]isoxazole 8, pyrazolo[4,3-d]isoxazole 10a,b and 11a,b, and isoxazolo[4,5-c]pyridazine derivatives 14a,b. The target compounds and their structures were supported by the results of 1H-NMR, IR and mass spectroscopy. Molecular docking studies highlighted strong binding affinities to bacterial enzymes crucial for cell wall synthesis, while DFT calculations provided deep insights into their electronic properties and stability. Additionally, the antioxidant potential of compounds 11a,b was assessed using DPPH and ABTS assays, showing impressive concentration-dependent activity. Addressing the critical issue of antibiotic resistance, especially due to β-lactamases, molecular docking affirmed the high binding propensity of these derivatives with essential β-lactamase proteins (PDB: 1CK3, 6MU9, and 6W2Z). These findings underscore the promise of isoxazoline derivatives as powerful antimicrobial and antioxidant agents, paving the way for further development in combating bacterial resistance and oxidative stress.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143952367","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

ASS1 is a hub gene and possible therapeutic target for regulating metabolic dysfunction-associated steatotic liver disease modulated by a carbohydrate-restricted diet. ASS1是一个中心基因，可能是调节由碳水化合物限制饮食调节的代谢功能障碍相关脂肪变性肝病的治疗靶点。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-17 DOI: 10.1007/s11030-025-11187-6

Shaojun Chen, Yanhua Bi, Lihua Zhang

{"title":"ASS1 is a hub gene and possible therapeutic target for regulating metabolic dysfunction-associated steatotic liver disease modulated by a carbohydrate-restricted diet.","authors":"Shaojun Chen, Yanhua Bi, Lihua Zhang","doi":"10.1007/s11030-025-11187-6","DOIUrl":"https://doi.org/10.1007/s11030-025-11187-6","url":null,"abstract":"Metabolic dysfunction-associated steatotic liver disease (MASLD) is the leading cause of chronic liver disease globally. A low-carbohydrate diet (LCD) offers benefits to MASLD patients, albeit its exact mechanism is not fully understood. Using public liver transcriptome data from MASLD patients before/after LCD intervention, we applied differential expression analysis and machine learning to identify key genes. We initially identified 162 differentially expressed genes in the GSE107650 dataset. Secondly, employing two machine learning algorithms, we found that PRAMENP, LEAP2, LOC105379013, and argininosuccinate synthetase 1 (ASS1) are potential hub genes. Additionally, protein-protein interaction and single-cell RNA location analyses suggested that ASS1 was the most crucial hub gene. Then, L1000CDS2 analysis of the gene-expression signatures was employed for drug repurposing studies. CGP71683, an appetite suppressant, was predicted to improve MASLD and may mimic the ASS1 expression pattern induced by an LCD. Molecular dynamics confirmed spontaneous, stable CGP71683-ASS1 complex formation. Overall, this work based on analysis of machine learning algorithms, essential gene identification, and drug repurposing studies suggested that ASS1 is an essential gene in MASLD and CGP71683 is a potential drug candidate for treating MASLD by targeting ASS1 and mimicking the beneficial effects of an LCD. However, due to the inherent limitations of a purely computational approach, further experimental investigation is necessary to validate the anticipated results.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143951699","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

Identification of low-toxicity DNA topoisomerase I inhibitors with potential blood-brain barrier penetrability for glioblastoma therapy: structure-based virtual screening reveals promising novel Scaffolds. 鉴定具有潜在血脑屏障穿透性的低毒DNA拓扑异构酶I抑制剂用于胶质母细胞瘤治疗：基于结构的虚拟筛选揭示了有前途的新支架。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-16 DOI: 10.1007/s11030-025-11185-8

Ya-Lin Li, Jun Mao, Zhong Cheng, Xin-Yu Zhou, Duan-Na Zhang, Yu-Zhi Li, Zhi-Xing Cao, Ji-Xia Ren

{"title":"Identification of low-toxicity DNA topoisomerase I inhibitors with potential blood-brain barrier penetrability for glioblastoma therapy: structure-based virtual screening reveals promising novel Scaffolds.","authors":"Ya-Lin Li, Jun Mao, Zhong Cheng, Xin-Yu Zhou, Duan-Na Zhang, Yu-Zhi Li, Zhi-Xing Cao, Ji-Xia Ren","doi":"10.1007/s11030-025-11185-8","DOIUrl":"https://doi.org/10.1007/s11030-025-11185-8","url":null,"abstract":"Due to the blood-brain barrier (BBB), DNA topoisomerase I (Topo I) inhibitors often cause dose-limiting toxicity in glioblastoma (GBM) treatment. Therefore, developing low-toxicity Topo I inhibitors with enhanced BBB permeability holds a significant promise for improving GBM treatment outcomes. In this study, structure-based virtual screening methods combined with biological evaluations successfully identified three potent Topo I inhibitors, which exhibited IC50 values of approximately 25 µM against A172 cells. Structural similarity analysis showed that these compounds have novel scaffolds. Compounds F1260-0895 and F2557-0012 exhibited negligible cytotoxicity on HK-2 cells. The most active compound, F2557-0012, directly targets human Topo I. Clonal formation assays and growth inhibition curves demonstrated the sustained inhibitory effects of F2557-0012 on A172 cells. The flow cytometric analysis showed that F2557-0012 effectively inhibits cell proliferation with minimal effect on apoptosis. Molecular dynamic simulations demonstrated that compound F2557-0012 exhibits stable binding to the Topo I-DNA complex. Two new easily synthesized compounds, demonstrating improved BBB permeability and reduced hematotoxicity, were derived from F1260-0895 and F2557-0012 through structural optimization utilizing the OptADMET platform. Molecular docking analyses indicated that the two novel compounds exhibited a significantly stronger interaction with the Topo I-DNA complex. Further investigations are warranted to synthesize optimized compounds and evaluate their anti-GBM activity both in vitro and in vivo.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143958438","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

Correction: Machine learning-based activity prediction of phenoxy-imine catalysts and its structure-activity relationship study. 修正：基于机器学习的苯氧基亚胺催化剂活性预测及其构效关系研究。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-16 DOI: 10.1007/s11030-025-11186-7

Xiaoke Zhou, Sisi He, Min Xiao, Jing He, Yuan Wang, Yuanqin Zhu, Haixiang He

引用次数: 0

Targeting Poly (ADP-ribose) polymerase-1 (PARP-1) for DNA repair mechanism through QSAR-based virtual screening and MD simulation. 通过基于qsar的虚拟筛选和MD模拟，靶向聚（adp -核糖）聚合酶1 （PARP-1）的DNA修复机制。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-14 DOI: 10.1007/s11030-025-11184-9

Kun Cao, Ruonan Wang, Siyu Wu, Dong Ou, Ruixue Li, Lianhai Li, Xinguang Liu

{"title":"Targeting Poly (ADP-ribose) polymerase-1 (PARP-1) for DNA repair mechanism through QSAR-based virtual screening and MD simulation.","authors":"Kun Cao, Ruonan Wang, Siyu Wu, Dong Ou, Ruixue Li, Lianhai Li, Xinguang Liu","doi":"10.1007/s11030-025-11184-9","DOIUrl":"https://doi.org/10.1007/s11030-025-11184-9","url":null,"abstract":"Poly (ADP-ribose) polymerase-1 (PARP-1) is a key enzyme in the base excision repair pathway, crucial for maintaining genomic stability by repairing DNA breaks. In cancers with mutations in DNA repair genes, such as BRCA1 and BRCA2, PARP-1 activity becomes essential for tumor cell survival, making it a promising target for therapeutic intervention. This study employs QSAR modeling, virtual screening, and molecular dynamics (MD) simulations to identify potential PARP-1 inhibitors. A dataset of inhibitors was analyzed using 12 molecular fingerprint descriptors to develop robust QSAR models, with the optimal model based on the CDK descriptor achieving R2 = 0.96, Q2_CV = 0.78, and Q2_Ext = 0.80. The model was applied to virtually screen three chemical libraries-ZINC, FDA, and NPA-identifying promising candidates for PARP-1 inhibition. Molecular docking revealed that compounds ZINC13132446, Z2037280227, and NPC193377 have strong binding affinity for the PARP-1 active site. MD simulations and MM-PBSA confirmed the stability of these complexes, with Z2037280227 and NPC193377 exhibiting the most stable interactions. These results underscore the potential of targeting PARP-1 as a therapeutic strategy for cancers with homologous recombination deficiencies, including prostate, breast, and ovarian cancer, particularly in patients with DNA repair deficiencies.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143957585","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

Novel 2-aminothiazole derivatives incorporating 9-alkyl purine moiety: design, synthesis, crystal structure, and bioactivity evaluation. 含有9-烷基嘌呤片段的新型2-氨基噻唑衍生物：设计、合成、晶体结构和生物活性评价。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-12 DOI: 10.1007/s11030-025-11190-x

Song Bai, Suran Wan, Miao Li, Rong Wu, Shouying Tang, Fang Wang, Lijun Chen, Xiaokang Lv, Xian Wei, Shuang Feng, Miaohe Zhang

{"title":"Novel 2-aminothiazole derivatives incorporating 9-alkyl purine moiety: design, synthesis, crystal structure, and bioactivity evaluation.","authors":"Song Bai, Suran Wan, Miao Li, Rong Wu, Shouying Tang, Fang Wang, Lijun Chen, Xiaokang Lv, Xian Wei, Shuang Feng, Miaohe Zhang","doi":"10.1007/s11030-025-11190-x","DOIUrl":"https://doi.org/10.1007/s11030-025-11190-x","url":null,"abstract":"A series of 2-aminothiazole derivatives (3A1-3A30) containing 9-alkyl purine moiety were designed and synthesized to explore novel antibacterial agents with unique structures and potent antibacterial activity. The structures of target compounds were characterized using 1H NMR, 13C NMR, and HRMS techniques. The structure of compound 3A12 was further elucidated through single crystal X-ray diffraction analysis. Results from antibacterial activity tests indicated that compound 3A7 exhibited a significant inhibitory effect on Xanthomonas oryzae pv. oryzicola (Xoc), with an EC50 (half-maximal effective concentration) value of 25.5 μg/mL, which was more than three times higher than that of the control agent thiodiazole copper (EC50 = 78.4 μg/mL). Compound 3A25 has a strong inhibitory effect on Xanthomonas axonopodis pv. citric (Xac), with significantly higher activity than thiodiazole copper in terms of EC50 value (47.3 vs 92.1 µg/mL). Additionally, the EC50 value of compound 3A7 against Pseudomonas syringae pv. actinidiae (Psa) was measured at 57.5 µg/mL, demonstrating superior efficacy relative to the control agents bismerthiazol (EC50 = 92.9 µg/mL) and thiodiazole copper (EC50 = 90.2 µg/mL). The antibacterial mechanism of compound 3A7 was examined through an investigation into the production of exopolysaccharides, alterations in membrane permeability, morphological changes in bacterial cells, and the development of a molecular docking model. Through a 100 ns molecular dynamics (MD) simulation, the stability of the binding between compound 3A7 and the AvrRxo1-ORF1 protein was confirmed. Furthermore, the chemical reactivity of potential bioactive compounds was evaluated using density functional theory (DFT).","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143958011","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

In vitro larvicidal activity of selected azabenzimidazole and diarylquinoline derivatives against Anopheles gambiae and in silico mechanistic analysis. 氮杂苯并咪唑和二芳基喹啉衍生物对冈比亚按蚊的体外杀幼虫活性及硅机制分析。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-10 DOI: 10.1007/s11030-025-11189-4

Kola A Oluwafemi, Anthony F Adeforiti, Oluwatoba E Oyeneyin, Adebisi Olonisakin, Rashidat B Jimoh, Deborah B Olonisakin, Mathias I Aworetan, Kehinde T Adegbehingbe, Olaniyi E Famobuwa

{"title":"In vitro larvicidal activity of selected azabenzimidazole and diarylquinoline derivatives against Anopheles gambiae and in silico mechanistic analysis.","authors":"Kola A Oluwafemi, Anthony F Adeforiti, Oluwatoba E Oyeneyin, Adebisi Olonisakin, Rashidat B Jimoh, Deborah B Olonisakin, Mathias I Aworetan, Kehinde T Adegbehingbe, Olaniyi E Famobuwa","doi":"10.1007/s11030-025-11189-4","DOIUrl":"https://doi.org/10.1007/s11030-025-11189-4","url":null,"abstract":"Different species of mosquitoes are responsible for transmitting infectious diseases such as chikungunya, dengue, Japanese encephalitis, lymphatic filariasis, rift valley fever, west nile fever, yellow fever, zika virus, and malaria. Particularly, malaria infection is endemic in sub-Saharan Africa region, and female anopheles mosquitoes is responsible for the transmission of the parasite causing the infection. The growing resistance of mosquitoes to conventional insecticides and the need to complement existing strategies for the elimination of malaria transmission necessitate the exploration of alternative vector control strategies. In this study, we investigated the in vitro larvicidal potential of three examples of diarylquinoline and two examples of azabenzimidazole derivatives against the fourth instar larvae of Anopheles gambiae. The compounds were also evaluated in silico, specifically targeting odorant-binding proteins (OBPs) of An. gambiae and Culex quinquefasciatus. The larvicidal assay indicated that three of the compounds exhibited significant bioactivity, with LC50 below 20 µg/ml after 48 h. Molecular docking and dynamics simulations further elucidated the binding interactions between the active compounds and the selected OBPs, revealing high binding affinities and stable protein-ligand complexes. These findings suggest that two of the tested compounds have promising potential for optimization into larvicidal agents with OBPs inhibitory potential while complimenting existing mosquito control tools.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143963809","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

Ball-mill-assisted mechanochemical approaches for heterocyclic compound synthesis (2015-2024). 杂环化合物合成的球磨机辅助机械化学方法（2015-2024）。

IF 3.9 2区化学

Molecular Diversity Pub Date : 2025-04-10 DOI: 10.1007/s11030-025-11176-9

Mohd Rashid, Shivani Kasana, Vaibhav Nigam, Md Mustahidul Islam, Reshu Sanan, Balak Das Kurmi, Vivek Asati, Ghanshyam Das Gupta, Preeti Patel

{"title":"Ball-mill-assisted mechanochemical approaches for heterocyclic compound synthesis (2015-2024).","authors":"Mohd Rashid, Shivani Kasana, Vaibhav Nigam, Md Mustahidul Islam, Reshu Sanan, Balak Das Kurmi, Vivek Asati, Ghanshyam Das Gupta, Preeti Patel","doi":"10.1007/s11030-025-11176-9","DOIUrl":"https://doi.org/10.1007/s11030-025-11176-9","url":null,"abstract":"Ball milling has emerged as a powerful and sustainable technique for the synthesis of heterocyclic compounds, offering significant advantages over conventional methods. This review explores recent advancements in the application of ball milling for environmentally friendly synthesis, highlighting its role in accelerating reaction times, enhancing yields, and minimizing solvent usage. Various studies have demonstrated its efficacy in synthesizing diverse nitrogen, oxygen, and sulfur-containing heterocyclic frameworks, including benzoxazines, quinoxalines, pyrazolothienopyrimidines, chalcones, spiro(indole-pyrrolidine) derivatives, quinolines, pyridazines, triazolochromenes, arylsulfonyl 4H-pyrans, aminothiophenes, methylcoumarins, and benzothiazoles. Notably, high-energy and planetary ball milling have facilitated key transformations such as hydroamination, Knoevenagel condensation, and reductive reactions, often yielding products with excellent enantiomeric purity while eliminating the need for chromatographic purification. Despite its advantages, challenges like scalability, reaction monitoring, and equipment wear persist. Innovations in reactor design, monitoring techniques, and computational modeling can enhance the application of ball mill in green chemistry. By providing a comprehensive analysis of reaction mechanisms and sustainability aspects, this review underscores the potential of mechanochemical synthesis to redefine heterocyclic chemistry and drive advancements in pharmaceuticals, agrochemicals, and materials science.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143961720","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