Molecular Diversity最新文献

{"title":"Valencene as a novel potential downregulator of THRB in NSCLC: network pharmacology, molecular docking, molecular dynamics simulation, ADMET analysis, and in vitro analysis.","authors":"Janmejay Pant, Lovedeep Singh, Payal Mittal, Nitish Kumar","doi":"10.1007/s11030-024-11008-2","DOIUrl":"https://doi.org/10.1007/s11030-024-11008-2","url":null,"abstract":"<p><p>This study investigates the molecular targets and pathways affected by valencene in non-small cell lung cancer (NSCLC) through network pharmacology and in vitro assays. Valencene's chemical structure was sourced from PubChem, and target identification utilized the PharmMapper database, cross-referenced with UniProtKB for official gene symbols. NSCLC-associated targets were identified via GeneCards, followed by protein-protein interaction analysis using STRING. Molecular docking studies employed AutoDock Vina to assess binding interactions with key nuclear receptors (RXRA, RXRB, RARA, RARB, THRB). Molecular dynamics simulations were conducted in GROMACS over 200 ns, while ADME/T properties were evaluated using Protox. In vitro assays measured cell viability in A549 and HEL 299 cells via MTT assays, assessed apoptosis through Hoechst staining, and evaluated mitochondrial potential with JC-1. Molecular docking revealed strong binding affinities of valencene (below - 5 kcal/mol) to nuclear receptors, outperforming 5-fluorouracil (5-FU). Molecular dynamics simulations indicated robust structural stability of the THRB-valencene complex, with favorable interaction energies. Notably, valencene exhibited a selectivity index of 2.293, higher than 5-FU's 2.231, suggesting enhanced safety for normal cells (HEL 299). Fluorescence microscopy confirmed dose-dependent DNA fragmentation and decreased mitochondrial membrane potential. These findings underscore valencene's potential as an effective therapeutic agent for lung cancer, demonstrating an IC₅₀ of 16.71 μg/ml in A549 cells compared to 5-FU's 12.7 μg/ml, warranting further investigation in preclinical models and eventual clinical trials.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455388","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}

{"title":"Design and investigation of novel iridoid-based peptide conjugates for targeting EGFR and its mutants L858R and T790M/L858R/C797S: an in silico study.","authors":"Amrita Das, Mary A Biggs, Hannah L Hunt, Vida Mahabadi, Beatriz G Goncalves, Chau Anh N Phan, Ipsita A Banerjee","doi":"10.1007/s11030-024-11007-3","DOIUrl":"https://doi.org/10.1007/s11030-024-11007-3","url":null,"abstract":"<p><p>In this work, we designed novel peptide conjugates with plant-based iridoid and lichen-derived depside derivatives to target the wild-type EGFR (WT) and its mutants, L858R and T790M/L858R/C797S triple mutant. These mutations are often expressed in multiple cancers, particularly lung cancer. Specifically, the iridoids included 7-deoxyloganetic acid (7-DGA) and loganic acid (LG), while the depside derivative was sekikaic acid (SK). These compounds are known for their innate anticancer properties and were conjugated with two separate peptide sequences KLPGWSG (K) and YSIPKSS (Y). These sequences have been shown to target EGFR in previous phage display library screening, although the mechanism is unknown. Thus, we created the di-conjugates for dual targeting and investigated their interactions of the di-conjugates and that of the neat peptides with the kinase domain of EGFR (WT) and the two mutants using molecular docking, molecular dynamics (MD) simulations, and MM-GBSA analysis. Docking studies revealed that the (7-DGA)₂-K showed the highest binding affinity at - 9.3 kcal/mol with the L858R mutant, while (LG)₂-Y displayed the highest binding affinity at - 9.0 kcal/mol for the triple mutant receptor. Our results indicated that several of the conjugates interacted with crucial residues of the kinase domain, including ASP855 and THR854 (activation loop), MET793 and PRO794 (hinge region), ARG841 (catalytic loop), and LYS728 and LEU718 of the glycine-rich P-loop. Interestingly, strong hydrophobic interactions were also observed with the C-terminal tail residues, such as PHE997 and ALA1000 as well as with ARG999 for the YSIPKSS peptide and most of the conjugates. The hydroxyl group of the cyclopentane ring and the oxygen of the pyran ring of the (7-DGA)₂-peptide conjugates contributed to binding particularly in the hinge region, while the peptide components formed an extended structure that bound well into the C-lobe. The (SK)₂-Y di-conjugate and KLPGWSG peptide formed hydrogen bonds with the SER797 residue of the triple mutant. Overall, our results show that the (7-DGA)₂-K, di-conjugate, the (7-DGA)₂-Y di-conjugate, and the neat YSIPKSS demonstrated strong and stable binding with the L858R mutant and the highly resistant triple mutant EGFR, respectively. The novel designed conjugates demonstrate potential for further optimization for laboratory studies aimed at developing new therapeutics for targeting specific EGFR mutant expressing cells.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455378","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}

{"title":"Computational screening of umami tastants using deep learning.","authors":"Prantar Dutta, Kishore Gajula, Nitu Verma, Deepak Jain, Rakesh Gupta, Beena Rai","doi":"10.1007/s11030-024-11006-4","DOIUrl":"https://doi.org/10.1007/s11030-024-11006-4","url":null,"abstract":"<p><p>Umami, a fundamental human taste modality, refers to the savory flavors in meats and broths, often associated with monosodium glutamate and protein richness. With limited knowledge of umami molecules, the food industry seeks efficient approaches for identifying novel tastants. In this study, we have devised a virtual screening pipeline for identifying highly potent umami tastants from large molecular databases. We curated the most extensive classification dataset containing 439 umami and 428 non-umami molecules and trained a transformer-based architecture to differentiate between the two classes, achieving 93% accuracy. Additionally, we built a neural network model for predicting the potency of umami compounds, the first effort of its kind. The classification and potency prediction models were combined with similarity analysis and toxicity screening to build an end-to-end virtual framework for the rational discovery of novel tastants. We applied this framework to the FooDB database containing around 70,000 molecules as an illustrative use case for screening potent umami compounds. The screened molecules were validated using molecular docking with the umami taste receptor. This study demonstrates the potential of data-driven methods in discovering new tastants from structural and chemical features of molecules and proposes an efficient implementation for industrial applications.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455377","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}

{"title":"Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.","authors":"Anantha Krishnan Dhanabalan, Velmurugan Devadasan, Jebiti Haribabu, Gunasekaran Krishnasamy","doi":"10.1007/s11030-024-10997-4","DOIUrl":"https://doi.org/10.1007/s11030-024-10997-4","url":null,"abstract":"<p><p>Sphingosine kinases (SphKs) are a group of important enzymes that circulate at low micromolar concentrations in mammals and have received considerable attention due to the roles they play in a broad array of biological processes including apoptosis, mutagenesis, lymphocyte migration, radio- and chemo-sensitization, and angiogenesis. In the present study, we constructed three classification models by four machine learning (ML) algorithms including naive bayes (NB), support vector machine (SVM), logistic regression, and random forest from 395 compounds. The generated ML models were validated by fivefold cross validation. Five different scaffold hit fragments resulted from SVM model-based virtual screening and docking results indicate that all the five fragments exhibit common hydrogen bond interaction a catalytic residue of SphK1. Further, molecular dynamics (MD) simulations and binding free energy calculation had been carried out with the identified five fragment leads and three cocrystal inhibitors. The best 15 fragments were selected. Molecular dynamics (MD) simulations showed that among these compounds, 7 compounds have favorable binding energy compared with cocrystal inhibitors. Hence, the study showed that the present lead fragments could act as potential inhibitors against therapeutic target of cancers and neurodegenerative disorders.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455379","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}

{"title":"Anti-inflammatory effects of resveratrol in treating interstitial cystitis/bladder pain syndrome: a multi-faceted approach integrating network pharmacology, molecular docking, and experimental validation.","authors":"Wenshuang Li, Ruixiang Luo, Zheng Liu, Xiaoyang Li, Chi Zhang, Junlong Huang, Ziqiao Wang, Jialiang Chen, Honglu Ding, Xiangfu Zhou, Bolong Liu","doi":"10.1007/s11030-024-11004-6","DOIUrl":"https://doi.org/10.1007/s11030-024-11004-6","url":null,"abstract":"<p><p>This study aims to investigate the anti-inflammatory effects of Resveratrol (RES) in the treatment of Interstitial Cystitis/Bladder Pain Syndrome (IC/BPS) by integrating network pharmacology, molecular docking, and experimental validation. Potential targets of RES were identified using DrugBank and SwissTargetPrediction, while IC/BPS-related targets were obtained from DisGeNET and Genecards. Molecular docking was performed using UCSF Chimera and SwissDock to validate the binding affinity of RES to key targets. Experimental validation involved treating TNF-α induced urothelial cells with RES, followed by assessments using RT-qPCR, ELISA, and Western blotting. A total of 86 drug targets and 211 disease targets were analyzed, leading to the identification of 8 key therapeutic targets for RES in IC/BPS treatment. Molecular docking revealed a strong affinity of RES for ESR2, with notable interactions also observed with SHBG, PTGS2, PPARG, KIT, PI3KCA, and AKT1. In vitro experiments confirmed that RES significantly alleviated the inflammatory response in TNF-α-induced urothelial cells, normalizing the expression levels of ESR2, SHBG, PPARG, and AKT1. RES can modulate critical pathways involving ESR2, SHBG, PPARG, and AKT1, highlighting its potential as a therapeutic agent for IC/BPS. This study provides a theoretical foundation for the clinical application of RES in treating IC/BPS.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455376","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}

{"title":"Exploring flavonoid derivatives as potential pancreatic lipase inhibitors for obesity management: An in silico and in vitro study.","authors":"Shristi Modanwal, Akhilesh Kumar Maurya, Viswajit Mulpuru, Nidhi Mishra","doi":"10.1007/s11030-024-11005-5","DOIUrl":"https://doi.org/10.1007/s11030-024-11005-5","url":null,"abstract":"<p><p>Obesity is widely recognized as a major public health issue and is one of the leading causes of death worldwide. Overweight and obesity are prominent lifestyle ailments that not only give rise to additional health issues but also play a role in the development of other chronic diseases, such as cancer, diabetes, metabolic syndrome, and cardiovascular diseases. Orlistat is now the only pharmaceutical drug for the management of obesity. However, prolonged use of orlistat has been associated with detrimental consequences, hence necessitating the development of a new drug with reduced or no adverse reactions. Pancreatic Lipase is a critical enzyme in lipid metabolism. Using naturally occurring compounds as PL inhibitors has garnered significant attention because of their diverse structure and low toxicity. The present work investigates the inhibitory action of flavonoids on PL using in silico and in vitro methods. Thirteen flavonoid derivatives and orlistat were docked with PL. The ADME properties of the flavonoid derivatives were studied, and most of the compounds are in admire range. The stability of the best-docked complexes was checked by REMD. The in silico study demonstrated favorable inhibitory activity of flavonoids compared to orlistat. Consequently, an enzyme inhibitory experiment was conducted to authenticate the in silico results. The lipase inhibitory activity was assessed by using p-nitrophenyl butyrate as the substrate. Kaempferol exhibited significant inhibitory activity against PL, as shown by its IC₅₀ value of 72.7 ± 3 µM. This study proposed a natural drug candidate with promising inhibitory efficacy against PL for obesity.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142405883","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}

{"title":"Design, synthesis, and mechanism study of novel tetrahydroisoquinoline derivatives as antifungal agents.","authors":"Yang Chen, YanXi Jin, LuYao Wang, WanXiang Wang, HaiPing Zhou, Wei Chen","doi":"10.1007/s11030-024-11012-6","DOIUrl":"https://doi.org/10.1007/s11030-024-11012-6","url":null,"abstract":"<p><p>In screening for natural-derived fungicides, a series of 32 novel tetrahydroisoquinoline derivatives were designed and synthesized based on tetrahydroisoquinoline alkaloids. Their structures were verified by ¹H NMR, ¹³C NMR, HRMS, and single X-ray crystal diffraction analysis. Most of the target products exhibited medium to excellent antifungal activity against 6 phytopathogenic fungi in vitro at a concentration of 50 mg/L. Interestingly, compounds A13 and A25 with EC₅₀ values of 2.375 and 2.251 mg/L against A. alternate were similar to boscalid (EC₅₀ = 1.195 mg/L). The in vivo experiments revealed that A13 presented 51.61 and 70.97% protection activities against A. alternate at the dosage of 50 and 100 mg/L, respectively, which were equal to that of boscalid (64.52 and 77.42%). SDH enzyme assays and molecular docking studies indicated that compound A13 may act on SDH. In addition, the SEM analysis showed that compound A13 could strongly damage the mycelium morphology. These results revealed that A13 may be a promising lead compound for the development of natural-derived fungicides.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142399042","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}

{"title":"Taiwan Chingguan Yihau may improve post-COVID-19 respiratory complications through PI3K/AKT, HIF-1, and TNF signaling pathways revealed by network pharmacology analysis.","authors":"Dung Tam Nguyen Huynh, Hien Thi Nguyen, Chien-Ming Hsieh","doi":"10.1007/s11030-024-10993-8","DOIUrl":"https://doi.org/10.1007/s11030-024-10993-8","url":null,"abstract":"<p><p>The emergence of new SARS-CoV-2 variants with a higher contagious capability and faster transmissible speed has imposed an incessant menace on global health and the economy. The SARS-CoV-2 infection might reoccur and last much longer than expected. Thence, there is a high possibility that COVID-19 can cause long-term health problems. This condition needs to be investigated thoroughly, especially the post-COVID-19 complications. Respiratory tract disorders are common and typical complications after recovery. Until now, there has been a lack of data on specialized therapeutic medicine for post-COVID-19 complications. The clinical efficacy of NRICM101 has been demonstrated in hospitalized COVID-19 patients. This herbal medicine may also be a promising therapy for post-COVID-19 complications, thanks to its phytochemical constituents. The potential pharmacological mechanisms of NRICM101 in treating post-COVID-19 respiratory complications were investigated using network pharmacology combined with molecular docking, and the results revealed that NRICM101 may exert a beneficial effect through the three primary pathways: PI3K/AKT, HIF-1, and TNF signaling pathways. Flavonoids (especially quercetin) have a predominant role and synergize with other active compounds to produce therapeutic effectiveness. Most of the main active compounds exist in three chief herbal ingredients, including Liquorice root (Glycyrrhiza glabra), Scutellaria root (Scutellaria baicalensis), and Mulberry leaf (Morus alba). To our knowledge, this is the first study of the NRICM101 effect on post-COVID-19 respiratory complications. Our findings may provide a better understanding of the potential mechanisms of NRICM101 in treating SARS-CoV-2 infection and regulating the immunoinflammatory response to improve post-COVID-19 respiratory complications.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142387198","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}

{"title":"A deep drug prediction framework for viral infectious diseases using an optimizer-based ensemble of convolutional neural network: COVID-19 as a case study.","authors":"A S Aruna, K R Remesh Babu, K Deepthi","doi":"10.1007/s11030-024-11003-7","DOIUrl":"https://doi.org/10.1007/s11030-024-11003-7","url":null,"abstract":"<p><p>The SARS-CoV-2 outbreak highlights the persistent vulnerability of humanity to epidemics and emerging microbial threats, emphasizing the lack of time to develop disease-specific treatments. Therefore, it appears beneficial to utilize existing resources and therapies. Computational drug repositioning is an effective strategy that redirects authorized drugs to new therapeutic purposes. This strategy holds significant promise for newly emerging diseases, as drug discovery is a lengthy and expensive process. Through this study, we present an ensemble method based on the convolutional neural network integrated with genetic algorithm and deep forest classifier for virus-drug association prediction (CGDVDA). We generated feature vectors by combining drug chemical structure and virus genomic sequence-based similarities, and extracted prominent deep features by applying the convolutional neural network. The convoluted features are optimized using the genetic algorithm and classified using the ensemble deep forest classifier to predict novel virus-drug associations. The proposed method predicts drugs for COVID-19 and other viral diseases in the dataset. The model could achieve ROC-AUC scores of 0.9159 on fivefold cross-validation. We compared the performance of the model with state-of-the-art approaches and classifiers. The experimental results and case studies illustrate the efficacy of CGDVDA in predicting drugs against viral infectious diseases.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142387194","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}

{"title":"Larvicidal activity, molecular docking, and molecular dynamics studies of 7-(trifluoromethyl)indolizine derivatives against Anopheles arabiensis.","authors":"Harshada Rambaboo Singh, Priya Tiwari, Pran Kishore Deb, Gourav Rakshit, Prasenjit Maity, Viresh Mohanlall, Raquel M Gleiser, Katharigatta N Venugopala, Sandeep Chandrashekharappa","doi":"10.1007/s11030-024-10994-7","DOIUrl":"https://doi.org/10.1007/s11030-024-10994-7","url":null,"abstract":"<p><p>A novel series of 7-(trifluoromethyl)indolizine derivatives (4a-4n) was synthesized using a 1,3-Dipolar cycloaddition reaction. Structure elucidation of the synthesized compounds was done using various spectroscopic techniques. Compounds were assessed for their larvicidal activity against Anopheles arabiensis. Exposure of Anopheles arabiensis larvae to a series of 7-(trifluoromethyl)indolizine at 4 µg/mL for 24 and 48 h resulted in moderate to high larval mortality rates. Among them, compounds 4b, 4a, 4g, and 4m exhibited the most promising larvicidal activities, with mortality rates of 94.4%, 93.3%, 80.00%, and 85.6%, respectively, compared to controls, Acetone and Temephos. The structural activity relationship analysis of the evaluated compounds revealed that substitution with halogens or electron-withdrawing groups (CN, F, Cl, Br) at the para position of the benzoyl group is crucial for achieving promising larvicidal activity. Molecular docking studies were carried out involving six potential larvicidal target proteins to predict how the tested compounds might work. Compounds 4a and 4b showed strong binding to the Mosquito Juvenile Hormone-Binding Protein (5V13). Molecular dynamics (MD) simulations confirmed the stability of the protein-ligand complexes over the simulation period, reinforcing the reliability of the docking results. Compounds 4a and 4b also exhibited favourable ADMET profiles, showing high oral bioavailability, good permeability, moderate distribution, low plasma protein binding, sufficient metabolic stability, efficient renal clearance and low toxicity. Given the crucial role of Juvenile Hormone in regulating gene expression and developmental pathways through receptor interactions, compounds 4a and 4b show promise as inhibitors of this protein. Inhibiting this process could hinder larval growth and reproduction, presenting a promising approach for early-stage mosquito larvicidal activity. Therefore, compounds 4a and 4b represent lead candidates for further optimization and the development of new larvicidal agents.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142387196","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}