Aspects of molecular medicine最新文献

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Unveiling the molecular mechanisms and clinical implications of maslinic acid in diabetes mellitus: Insights from network pharmacology 揭示山茱萸酸在糖尿病中的分子机制和临床意义:来自网络药理学的见解
Aspects of molecular medicine Pub Date : 2024-12-10 DOI: 10.1016/j.amolm.2024.100060
Sarvesh Sabarathinam , Sanjana Satheesh
{"title":"Unveiling the molecular mechanisms and clinical implications of maslinic acid in diabetes mellitus: Insights from network pharmacology","authors":"Sarvesh Sabarathinam ,&nbsp;Sanjana Satheesh","doi":"10.1016/j.amolm.2024.100060","DOIUrl":"10.1016/j.amolm.2024.100060","url":null,"abstract":"<div><div>Maslinic acid(MA), a natural pentacyclic triterpene, has potent anti-tumor activity and exerts effects by various mechanisms, including apoptosis, cell cycle arrest, autophagy regulation, and angiogenesis alteration. We investigated the Network pharmacology and Molecular docking analysis of Maslinic Acid The network pharmacology report shows that 23 overlapping targets were identified with Maslinic Acid. Followed by the binding scores were found to be similar to the reference standard Rosiglitazone &amp; Pioglitazone. Maslinic Acid exerts its effect on insulin resistance via inhibition of peroxisome proliferator-activated receptor, α-amylase, and α-glucosidase inhibition, glycogen phosphorylase inhibition, reduction in ghrelin concentration, downregulation of SGLT1 and GLUT2 genes, NF-κB suppression, Nrf2 activation, and AMPK/SIRT 1 pathway activation. The Network analysis and docking score confirm the diabetic activity of Maslinic Acid. This study aims to study various targets of Maslinic Acid in correlation to Diabetes mellitus and analyze their mechanism in detail. Our investigation of MA as a potential treatment target for insulin resistance or diabetes mellitus using network pharmacology revealed that it has significant roles in producing glucose-lowering activity by regulating glucose homeostasis via several insulin signaling pathways discussed above.</div></div>","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"5 ","pages":"Article 100060"},"PeriodicalIF":0.0,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143146628","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Discovery of natural compounds as novel FMS-like tyrosine kinase-3 (FLT3) therapeutic inhibitors for the treatment of acute myeloid leukemia: An in-silico approach 发现天然化合物作为新型fms样酪氨酸激酶-3 (FLT3)治疗性抑制剂用于治疗急性髓性白血病:一种计算机方法
Aspects of molecular medicine Pub Date : 2024-11-30 DOI: 10.1016/j.amolm.2024.100058
Uddalak Das , Lavanya Chandramouli , Akshay Uttarkar , Jitendra Kumar , Vidya Niranjan
{"title":"Discovery of natural compounds as novel FMS-like tyrosine kinase-3 (FLT3) therapeutic inhibitors for the treatment of acute myeloid leukemia: An in-silico approach","authors":"Uddalak Das ,&nbsp;Lavanya Chandramouli ,&nbsp;Akshay Uttarkar ,&nbsp;Jitendra Kumar ,&nbsp;Vidya Niranjan","doi":"10.1016/j.amolm.2024.100058","DOIUrl":"10.1016/j.amolm.2024.100058","url":null,"abstract":"<div><div>FLT3 mutations, observed in approximately 30–35% of Acute Myeloid Leukemia (AML) cases, drive leukemic proliferation and survival pathways, presenting a significant challenge in clinical management. To address this therapeutic need, we employed a comprehensive computational approach integrating pharmacophore screening, molecular docking, ADMET analysis, and molecular dynamics simulations to identify potent inhibitors targeting FLT3. Utilizing ligand-based pharmacophore models generated from experimentally proven FLT3 inhibitors from BindingDB, we screened over 400,000 natural compounds from the COCONUT database. Hits identified through pharmacophore screening underwent further evaluation via Lipinski and Golden triangle criteria to ensure drug-like properties. Molecular docking against the FLT3 receptor, combined with ADMET analyses, facilitated the prioritization of lead compounds. Subsequently, three promising candidates were subjected to molecular dynamics simulations to assess binding stability. Our findings reveal three top-performing compounds, demonstrating robust and stable binding affinity and favorable ADMET characteristics. These compounds hold promise as potential scaffolds or leads for developing novel FLT3 inhibitors in AML therapy.</div></div>","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"5 ","pages":"Article 100058"},"PeriodicalIF":0.0,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
BCL-2 and BAX expression and germ cell apoptosis following the intervention of 1-isothiocyanato-4-methylsulfinylbutane in cisplatin-induced testicular toxicity and sperm DNA fragmentation in Sprague-Dawley rat 1-isothiocyanato-4-methylsulfinylbutane 干预顺铂诱导的 Sprague-Dawley 大鼠睾丸毒性和精子 DNA 断裂后的 BCL-2 和 BAX 表达及生殖细胞凋亡
Aspects of molecular medicine Pub Date : 2024-10-16 DOI: 10.1016/j.amolm.2024.100055
Sunday Aderemi Adelakun , Olalekan Wasiu Akintunde , Babatunde Ogunlade , Akwu Bala Peter , Jacob Adewale Siyanbade
{"title":"BCL-2 and BAX expression and germ cell apoptosis following the intervention of 1-isothiocyanato-4-methylsulfinylbutane in cisplatin-induced testicular toxicity and sperm DNA fragmentation in Sprague-Dawley rat","authors":"Sunday Aderemi Adelakun ,&nbsp;Olalekan Wasiu Akintunde ,&nbsp;Babatunde Ogunlade ,&nbsp;Akwu Bala Peter ,&nbsp;Jacob Adewale Siyanbade","doi":"10.1016/j.amolm.2024.100055","DOIUrl":"10.1016/j.amolm.2024.100055","url":null,"abstract":"<div><div>Cisplatin (CP) has been used in clinical oncology but causes spermatogenesis damage. Isothiocyanato-4-methylsulfonylbutane (SFN) is a potent dietary bioactive agent that has been extensively studied for its effects on disease prevention. This study focused on the intervention of SFN on Germ cell apoptosis in CP-induced testicular toxicity and sperm DNA fragmentation (SDF). A total of ninety (90) male and ninety (90) female rats (weighing, 150–200 g, 12–14 weeks old) were assigned randomly into nine groups of ten (n = 10) rats each. Group A received normal saline, group B received a single dose of 10 mg/kg CP (i.p.), group C received 50 mg/kg bwt of SFN, group D received 100 mg/kg bwt of SFN, group E received 10 mg/kg bwt CP and 50 mg/kg bwt of SFN, group F received 10 mg/kg bwt CP and 100 mg/kg bwt of SFN, group G received 10 mg/kg bwt CP and 50 mg/kg bwt vitamin C, group H received 50 mg/kg bwt of SFN and 10 mg/kg bwt CP, Group I received 100 mg/kg bwt of SFN and 10 mg/kg bwt CP. The procedure lasted for 56 days. At the end of each treatment, the 90 male rats were introduced to the 90 female rats on the proestrus at a ratio of 1:1 for fertility tests. Testicular histopathological, apoptotic marker, immunoreactivity, sperm parameters, and SDF were investigated.</div><div>Cisplatin significantly decreases chromatin condensation/de-condensation levels, haploid germ cells, the number of fetuses, and BCL-2 expression. Also, CP increases SDF and BAX expression relative to control. Treatment with SFN increased BCL-2 expression, haploid germ cells, protected sperm chromatin condensation, improved microarchitecture of testes, and decreased SDF and BAX expression.</div><div>Therefore, SFN protects against CP-induced apoptosis by controlling BCL-2 and BAX expression and ameliorates SDF.</div></div>","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"4 ","pages":"Article 100055"},"PeriodicalIF":0.0,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142527731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The role of gut microbiota, immune system, and autophagy in the pathogenesis of inflammatory bowel disease: Molecular mechanisms and therapeutic approaches 肠道微生物群、免疫系统和自噬在炎症性肠病发病机制中的作用:分子机制和治疗方法
Aspects of molecular medicine Pub Date : 2024-10-16 DOI: 10.1016/j.amolm.2024.100056
Beatrice Garavaglia , Letizia Vallino , Angela Amoruso , Marco Pane , Alessandra Ferraresi , Ciro Isidoro
{"title":"The role of gut microbiota, immune system, and autophagy in the pathogenesis of inflammatory bowel disease: Molecular mechanisms and therapeutic approaches","authors":"Beatrice Garavaglia ,&nbsp;Letizia Vallino ,&nbsp;Angela Amoruso ,&nbsp;Marco Pane ,&nbsp;Alessandra Ferraresi ,&nbsp;Ciro Isidoro","doi":"10.1016/j.amolm.2024.100056","DOIUrl":"10.1016/j.amolm.2024.100056","url":null,"abstract":"<div><div>The crosstalk between gut microbiota, intestinal epithelial cells, and innate and adaptive immune system governs the maintenance of the intestinal homeostasis. Any interference in this tight dialogue and in the processes preserving cellular homeostasis (e.g., autophagy) may dysregulate the immune response and impair the clearance of harmful bacteria favoring the dysbiotic alteration of the microbial flora that leads to chronic inflammation. Gut dysbiosis is strongly associated with gastrointestinal inflammatory disorders, among them the inflammatory bowel disease (IBD). This review discusses the current knowledge on IBD, from the genetic background of high-risk patients to the molecular mechanisms underlying the disease, the contribution of the microbial flora, and the role of autophagy in intestinal epithelia homeostasis. Further, we illustrate the state of art regarding the targeted-nutritional approaches aimed to restore the beneficial crosstalk between an “anti-inflammatory” microbiota and the host. Analysis of the molecular pathogenesis of IBD will help identify genetic and diet-associated risk factors and thus suggest personalized strategies to prevent and manage the disease to improve quality of life with long-term maintenance of the remission phase.</div></div>","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"4 ","pages":"Article 100056"},"PeriodicalIF":0.0,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142527730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Age and gender related changes on total antioxidant/oxidant status and electrolyte composition of saliva 与年龄和性别有关的唾液中总抗氧化剂/氧化剂状态和电解质成分的变化
Aspects of molecular medicine Pub Date : 2024-10-12 DOI: 10.1016/j.amolm.2024.100054
Erdal Ergünol , Rabia Şemsi , Aylin Sepici Dinçel
{"title":"Age and gender related changes on total antioxidant/oxidant status and electrolyte composition of saliva","authors":"Erdal Ergünol ,&nbsp;Rabia Şemsi ,&nbsp;Aylin Sepici Dinçel","doi":"10.1016/j.amolm.2024.100054","DOIUrl":"10.1016/j.amolm.2024.100054","url":null,"abstract":"<div><h3>Background</h3><div>Saliva is used as an important biological material in the diagnosis and treatment of various diseases to collect easily, to be cheap, to have a minimal risk of infection. Here in that study we aimed to evaluate age and gender-related changes on total antioxidant/oxidant status and electrolyte composition of saliva levels in individuals.</div></div><div><h3>Methods</h3><div>A total of 30 young adult (21.2 ± 2.47 years) and 14 adult (51.6 ± 9.35 years) subjects were included in the study. Stimulated saliva samples were collected. Cortisol, amylase, oxidative stress biomarkers (total antioxidant status and total oxidant status) were measured by ELISA and spectrophotometric manual methods and electrolyte level of saliva samples were determined by autoanalyzer.</div></div><div><h3>Results</h3><div>Salivary concentrations of biomarkers of young adults were compared to adult subjects, there was a statistically significant difference between cortisol (μg/dL) (p = 0.003), Ca<sup>+2</sup>(mg/dL) (p = 0.004), TAS (mmol Trolox Equiv/L) (p = 0.001), BUN (mg/dL) (p = 0.02), Mg<sup>+2</sup> (mg/dL) (p = 0.02), and K<sup>+</sup> (mmol/L) (p = 0.05) levels, but there was no significant difference was found between uric acid (mg/dL) (p = 0.44), Cl<sup>-</sup> (mmol/L) (p = 0.07), amylase (ng/mL) (p = 0.47), phosphate (mg/dL) (p = 0.63), Na<sup>+</sup>(mmol/L)(p = 0.21), and TOS (μmol H<sub>2</sub>O<sub>2</sub> Equiv/L) (p = 0.70) levels. We evaluated <strong>s</strong>alivary cortisol, amylase, and electrolyte levels of groups that we commented on their relationship between oxidant-antioxidant defense systems of the saliva and their correlations with age and gender.</div></div><div><h3>Conclusions</h3><div>This study could suggest the use of saliva samples to correlate with age and representing the levels of the most common biological parameters for routine use and antioxidant-oxidant enzymes for clinical trials.</div></div>","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"4 ","pages":"Article 100054"},"PeriodicalIF":0.0,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In silico approach for identification of potential tetracyclic triterpenoids from mushroom as HMG-CoA reductase inhibitor 从蘑菇中鉴定潜在四环三萜类 HMG-CoA 还原酶抑制剂的硅学方法
Aspects of molecular medicine Pub Date : 2024-09-05 DOI: 10.1016/j.amolm.2024.100053
Rishav Mazumder , Deijy Choudhury , Alekhya Sarkar , Ashmita Ghosh , Sudhan Debnath , Bimal Debnath , Rajat Ghosh
{"title":"In silico approach for identification of potential tetracyclic triterpenoids from mushroom as HMG-CoA reductase inhibitor","authors":"Rishav Mazumder ,&nbsp;Deijy Choudhury ,&nbsp;Alekhya Sarkar ,&nbsp;Ashmita Ghosh ,&nbsp;Sudhan Debnath ,&nbsp;Bimal Debnath ,&nbsp;Rajat Ghosh","doi":"10.1016/j.amolm.2024.100053","DOIUrl":"10.1016/j.amolm.2024.100053","url":null,"abstract":"<div><p>Cardiovascular disease is estimated to be responsible for one-third of all global deaths annually. It occurs mostly due to hyperlipidemia, a condition where excessive cholesterol deposits in blood vessels. A favorable target for treating hyperlipidemia involves the crucial role of inhibition of a specific enzyme known as 3-Hydroxy-3-methylglutaryl coenzyme A reductase (HMG-CoA reductase). The primary goal of this present study is to identify potential HMG-CoA reductase inhibitors containing tetracyclic triterpene nucleus derived from mushrooms. A library of 86 myco-constituents bearing a tetracyclic triterpene scaffold was prepared and screened to identify potential HMG-CoA reductase inhibitors targeting proteins 1HW8 and 1HW9. For this purpose, molecular docking, ADME prediction, and molecular dynamics (MD) simulation studies were performed on this in-house prepared database. The virtual screening results exhibited <strong>M_02(c)</strong> as the best hit with promising SP Glide scores compared to standard statin drugs. In order to assess the stability and interactions, a 100 ns MD simulation was performed. Further, <strong>M_02(c)</strong> was also analysed for MMGBSA binding energy to access and validate the thermodynamic stability of the protein-ligand complex. The results of this study revealed that M_02(c) is a promising hit molecule and may emerge as a potent HMG-CoA reductase inhibitor in preventing and treating hyperlipidemia.</p></div>","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"4 ","pages":"Article 100053"},"PeriodicalIF":0.0,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949688824000200/pdfft?md5=e13cad54ef710dd34a40f2e2e52e3824&pid=1-s2.0-S2949688824000200-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142168005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Patient-related factors drive high rates of reported antibiotic allergies: A qualitative study 与患者相关的因素导致抗生素过敏报告率居高不下:一项定性研究
Aspects of molecular medicine Pub Date : 2024-08-08 DOI: 10.1016/j.amolm.2024.100052
Renee Berry , Susan Herrmann , Michaela Lucas
{"title":"Patient-related factors drive high rates of reported antibiotic allergies: A qualitative study","authors":"Renee Berry ,&nbsp;Susan Herrmann ,&nbsp;Michaela Lucas","doi":"10.1016/j.amolm.2024.100052","DOIUrl":"10.1016/j.amolm.2024.100052","url":null,"abstract":"<div><h3>Background</h3><p>Unnecessary antibiotic avoidance due to allergy fears has adverse cost and health implications however, the problem is difficult to resolve because patient and provider-related factors leading to avoidance are multifactorial. We use qualitative research methods to explore patient perspectives of antibiotic allergy and testing to reach the heart of the problem.</p></div><div><h3>Objective</h3><p>To reveal factors leading patients to report antibiotic allergy, and determine what education is required to prevent the cycle of erroneous allergy reporting.</p></div><div><h3>Methods</h3><p>The 29 patients were a sample of convenience recruited from a tertiary public hospital in Western Australia between March 2020 until August 2020; 18 were inpatients and 11 outpatients, with a median age of 64.2 years, and 15 (55%) were female. Semi-structured interviews assessed patients’ understanding and knowledge of three topics: (1) antibiotic allergy, (2) antibiotic allergy testing, and (3) outcomes of testing. Interview transcripts underwent thematic analysis by two researchers, independently.</p></div><div><h3>Results</h3><p>Three main, overlapping themes emerged as influential across topics: (1) Severity of the Index Reaction, (2) Trust in family and health care providers, and (3) Health literacy. Patients were largely unaware of the benefits of confirmatory testing, and the detrimental health consequences of unnecessary avoidance. Patients displayed trust in health care providers’ expertise and assumed that medical records were accurate to prevent prescribing errors.</p></div><div><h3>Conclusions</h3><p>The findings provide evidence for an effective patient education strategy and highlight failures among hospital and primary health providers to recognise the potential harm of unverified antibiotic allergy. Healthcare professionals are influential at multiple steps of a patient's healthcare journey and addressing unconfirmed antibiotic allergy should be taken at each opportunity.</p></div>","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"4 ","pages":"Article 100052"},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949688824000194/pdfft?md5=c33bf8df1da47841d8b9caeba3e8d635&pid=1-s2.0-S2949688824000194-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141993534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular docking interaction of bioactive molecules from Kigelia africana (lam.) benth., revealed potential inhibitors of penicillin-binding protein 2 (PBP2) "来自 Kigelia africana (Lam.) Benth. 的生物活性分子的分子对接相互作用揭示了青霉素结合蛋白 2 (PBP2) 的潜在抑制剂"
Aspects of molecular medicine Pub Date : 2024-07-24 DOI: 10.1016/j.amolm.2024.100051
Palani Manogar , Sitrarasu Vijaya Prabhu , Palanisamy Durairaj , Martin Mark John Abel , Nagamuthu Prakash , Sivaraman Jayanthi
{"title":"Molecular docking interaction of bioactive molecules from Kigelia africana (lam.) benth., revealed potential inhibitors of penicillin-binding protein 2 (PBP2)","authors":"Palani Manogar ,&nbsp;Sitrarasu Vijaya Prabhu ,&nbsp;Palanisamy Durairaj ,&nbsp;Martin Mark John Abel ,&nbsp;Nagamuthu Prakash ,&nbsp;Sivaraman Jayanthi","doi":"10.1016/j.amolm.2024.100051","DOIUrl":"10.1016/j.amolm.2024.100051","url":null,"abstract":"","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"4 ","pages":"Article 100051"},"PeriodicalIF":0.0,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949688824000182/pdfft?md5=52b1abb36022b4193e9727077be8b68c&pid=1-s2.0-S2949688824000182-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141842853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Current insights and future perspectives of In silico molecular docking in dengue virus proteins inhibition: A review 抑制登革热病毒蛋白的硅学分子对接的当前见解和未来展望:综述
Aspects of molecular medicine Pub Date : 2024-07-18 DOI: 10.1016/j.amolm.2024.100050
K. Dass , N. Prakash , P. Manogar , R. Murugesan
{"title":"Current insights and future perspectives of In silico molecular docking in dengue virus proteins inhibition: A review","authors":"K. Dass ,&nbsp;N. Prakash ,&nbsp;P. Manogar ,&nbsp;R. Murugesan","doi":"10.1016/j.amolm.2024.100050","DOIUrl":"10.1016/j.amolm.2024.100050","url":null,"abstract":"<div><p>Mosquito-borne diseases such as dengue, yellow fever, chikungunya, Zika, malaria, Japanese encephalitis, West Nile fever, and elephantiasis pose significant public health threats globally. Dengue virus (DENV), transmitted primarily by <em>Aedes</em> mosquitoes, infects millions annually, particularly in tropical and subtropical regions. The virus, belonging to the Flaviviridae family, comprises four serotypes (DENV-I to DENV-IV) with distinct structural and non-structural proteins. Transmission occurs through mosquito bites, predominantly by <em>Aedes aegypti</em> and <em>Aedes albopictus</em>. In 2022, India reported 223,251 dengue cases with 308 fatalities, underscoring the urgent need for effective control strategies beyond synthetic drugs due to their costs and adverse effects. Plant-derived compounds have emerged as promising alternatives due to their biological origin, safety profile, and diverse pharmacological activities, including antiviral properties. This review focuses on the application of molecular docking techniques to evaluate the interaction between plant-derived phytochemicals and key dengue viral proteins, particularly NS1, NS2A, NS2B, NS3, NS4A, NS4B, and NS5. Phytochemicals such as apigenin, hesperidin, kaempferol, and myricetin demonstrated significant binding affinity and potential inhibition of crucial viral enzymes, highlighting their therapeutic promise. Studies on compounds from medicinal plants like <em>Tanacetum parthenium, Silybum marianum, Cyamopsis tetragonoloba</em>, and Astragalus spp. further support the efficacy of plant-based therapies against dengue. The findings underscore the potential of phytochemicals to inhibit viral replication and protein activity, offering a novel avenue for developing antiviral treatments. Molecular docking simulations provided insights into the molecular interactions between phytochemicals and viral proteins, guiding future research and drug development efforts. This comprehensive review consolidates current knowledge on plant-based antivirals against dengue, emphasizing their role in integrated vector management and public health strategies.</p></div>","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"4 ","pages":"Article 100050"},"PeriodicalIF":0.0,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949688824000170/pdfft?md5=ba3f6ced92e2c1cd057a52d85e015ae9&pid=1-s2.0-S2949688824000170-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141731942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Green synthesis of CuO nanoparticles: A promising role of antioxidant and antimicrobial activity by using Tribulus terrestris L 氧化铜纳米粒子的绿色合成:利用白蒺藜的抗氧化和抗菌活性
Aspects of molecular medicine Pub Date : 2024-06-27 DOI: 10.1016/j.amolm.2024.100049
Manogar Palani , Snekhaa Kalaiselvan , John Abel Martin Mark , Kanagadurga Chandran , Vinoth Ekhambaram
{"title":"Green synthesis of CuO nanoparticles: A promising role of antioxidant and antimicrobial activity by using Tribulus terrestris L","authors":"Manogar Palani ,&nbsp;Snekhaa Kalaiselvan ,&nbsp;John Abel Martin Mark ,&nbsp;Kanagadurga Chandran ,&nbsp;Vinoth Ekhambaram","doi":"10.1016/j.amolm.2024.100049","DOIUrl":"https://doi.org/10.1016/j.amolm.2024.100049","url":null,"abstract":"","PeriodicalId":72320,"journal":{"name":"Aspects of molecular medicine","volume":"4 ","pages":"Article 100049"},"PeriodicalIF":0.0,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949688824000169/pdfft?md5=cfacbf66b08c3b23e0d597f141380de5&pid=1-s2.0-S2949688824000169-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141478617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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