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In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors 红树林三萜作为SARS-CoV-2主要蛋白酶抑制剂的硅片研究
Pub Date : 2023-06-29 DOI: 10.3390/ecb2023-14332
Ramamoorthy Purushothaman, Ganapathy Vishnuram, T. Ramanathan
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引用次数: 0
In Silico Study of the Functional Effects of TNRC6B Polymorphic Loci Associated with the Risk of Developing Uterine Leiomyomas According to Genome-Wide Studies † 基于全基因组研究的TNRC6B多态性位点与子宫平滑肌瘤发生风险相关的功能影响的计算机研究
Pub Date : 2023-06-16 DOI: 10.3390/msf2023021032
Ola M. Alali
: Uterine leiomyoma (UL) is the most common benign tumor causing considerable morbidity during the reproductive years in women with contributions from environmental and genetic factors. According to the GWAS studies, there are many genes and polymorphisms that are related with and are somehow responsible for the UL pathogenesis, but the biological mechanisms underlying this association remain unclear. This study aimed to investigate the published GWAS studies of UL to recognize the significant functionality of TNRC6B polymorphism linked with UL. Six SNPs were selected based on the seven GWAS published on their association with UL by PubMed database. For their analyses, including their epigenetic effects, expression and splicing patterns, we used in silico approach and bioinformatics tools (HaploReg, GTEx-portal and Gene Ontology Resource). Based on HaploReg, several epigenetic effects regulating these SNPs were found as: rs12484776 (one motif changed, sixteen enhancers and four DNAs histone markers), rs4821939 (three motifs changed, eleven enhancers, four protein bounds and five DNAs histone markers), rs733381 (two motifs changed, eleven enhancers, one protein bound and two DNAs histone markers), rs12484951 (one motif changed histone markers), rs3830738 (five motifs changed histone markers) and rs17332320 (two motifs changed and two DNAs histone markers). Based on on GTEx, it was inferred that rs12484776, rs4821939, rs733381, rs3830738, rs12484951 and rs17332320 are associated with the expression of genes/in tissues as 4/4, 4/4, 4/4, 3/3, 4/4 and 2/2, respectively. These loci do not regulate the expression level of any genes in the UL pathophysiology important tissues, and are not associated with the alternative splicing traits (sQTL) of any gene in any tissue. Gene Ontology Resource indicated that no statistically significant biological pathways for genes associated with the studied polymorphisms have been identified. The in silico analysis of GWAS TNRC6B gene polymorphisms significant for fibroids have pronounced epigenetic effects and affect the expression of six genes ( RP51042K10.10 , FAM83F , TNRC6B , RP51042K10.13 , SLC25A17 and XPNPEP3 ), which may be the basis of their involvement in the pathophysiology of fibroids.
子宫平滑肌瘤(UL)是最常见的良性肿瘤,在育龄期妇女中引起相当高的发病率,与环境和遗传因素有关。根据GWAS的研究,有许多基因和多态性与UL发病有关,并在某种程度上负责,但这种关联的生物学机制尚不清楚。本研究旨在调查已发表的关于UL的GWAS研究,以识别与UL相关的TNRC6B多态性的重要功能。根据PubMed数据库公布的与UL相关的7个GWAS,选择6个snp。为了分析它们的表观遗传效应、表达和剪接模式,我们使用了计算机方法和生物信息学工具(HaploReg、GTEx-portal和Gene Ontology Resource)。基于HaploReg,我们发现调控这些snp的表观遗传效应如下:rs12484776(1个基序改变,16个增强子和4个dna组蛋白标记)、rs4821939(3个基序改变,11个增强子,4个蛋白结合和5个dna组蛋白标记)、rs733381(2个基序改变,11个增强子,1个蛋白结合和2个dna组蛋白标记)、rs12484951(1个基序改变组蛋白标记)、rs3830738(5个基序改变组蛋白标记)和rs17332320(2个基序改变组蛋白标记和2个dna组蛋白标记)。根据GTEx推测,rs12484776、rs4821939、rs733381、rs3830738、rs12484951和rs17332320与基因/在组织中的表达分别为4/ 4,4 / 4,4 / 4,3 / 3,4 /4和2/2。这些位点不调节UL病理生理重要组织中任何基因的表达水平,也不与任何组织中任何基因的选择性剪接性状(sQTL)相关。基因本体资源表明,与所研究的多态性相关的基因没有统计学意义的生物学途径。GWAS TNRC6B基因多态性在肌瘤中具有显著的表观遗传效应,影响6个基因(RP51042K10.10、FAM83F、TNRC6B、RP51042K10.13、SLC25A17和XPNPEP3)的表达,这可能是它们参与肌瘤病理生理的基础。
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引用次数: 0
Identification of Potential Protein Biomarkers in a Depressed Chinese Malaysian University Student Using Liquid Chromatography-Tandem Mass Spectrometry 液相色谱-串联质谱法鉴定马来西亚华裔大学生抑郁症的潜在蛋白质生物标志物
Pub Date : 2023-06-09 DOI: 10.3390/ecb2023-14089
S. Yap, C. N. Foo, Yang Mooi Lim, Foong Leng Ng, P. Tang, Jagjit Kaur Najar Singh, Sherina Mohd-Sidik, K. Pheh
: Depression is a serious psychological disorder with high prevalence rates, especially among university students. Serum proteins related to the immune system and oxygen and lipid transfer could have contributing roles in the development of depression and could act as biomarkers for depression. Currently, there is a lack of accurate biological methods that can be used to diagnose depression. Biomarkers could be an inexpensive and convenient way to predict depression and understand its pathophysiology. This study aimed to screen the serum proteome profile of a depressed student for the identification of potential depression biomarkers. A Malaysian private university student who was recruited from the pre-test study ( n = 10) was further analyzed for serum proteome due to the fact that he was depressed, with scores of 15 out of 27 on the Patient Health Questionnaire (PHQ-9). After depleting the high-abundance proteins from the serum sample, liquid chromatography-tandem mass spectrometry (LC-MS/MS) was performed to identify the expressed proteins. A total of 224 proteins were identified. Globins, globulins, apolipoproteins and glycoproteins were most commonly detected. Here, we show the potential biomarkers that can be used to identify depression vulnerable individuals. These findings may be relevant to the development of new diagnostic and treatment strategies. However, further studies with larger sample sizes and healthy controls are needed to confirm the role of these candidate biomarkers for the prediction and diagnosis of depression.
抑郁症是一种严重的心理障碍,发病率很高,尤其是在大学生中。与免疫系统、氧和脂质转移相关的血清蛋白可能在抑郁症的发展中发挥作用,并可能作为抑郁症的生物标志物。目前,缺乏准确的生物学方法来诊断抑郁症。生物标志物可能是预测抑郁症和了解其病理生理的一种廉价而方便的方法。本研究旨在筛选抑郁症学生的血清蛋白质组谱,以确定潜在的抑郁症生物标志物。从测试前研究中招募的一名马来西亚私立大学学生(n = 10)进一步分析了血清蛋白质组,因为他患有抑郁症,在患者健康问卷(PHQ-9)中得分为15分(总分27分)。从血清样品中剔除高丰度蛋白后,采用液相色谱-串联质谱法(LC-MS/MS)对表达蛋白进行鉴定。共鉴定出224个蛋白。球蛋白、球蛋白、载脂蛋白和糖蛋白最常被检测到。在这里,我们展示了可用于识别抑郁症易感个体的潜在生物标志物。这些发现可能与新的诊断和治疗策略的发展有关。然而,进一步的研究需要更大的样本量和健康对照来证实这些候选生物标志物在预测和诊断抑郁症方面的作用。
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引用次数: 0
A Phytochemical and Pharmacological Review of an Indian Plant: Cissus quadrangularis 一种印度植物:四角仙子的植物化学和药理研究进展
Pub Date : 2023-05-06 DOI: 10.3390/iocn2023-14514
H. Hamid, S. Patil
Cissus quadrangularis (Vitaceae) is a common perennial succulent climber plant belonging to the Vitaceae family. The plant has a strong pharmacological profile with a variety of phytoconstituents and is geographically distributed throughout tropical and subtropical regions of the world. It is prominently found in India, Pakistan, and Bangladesh. The plant is found all over India, but its presence is dominantly observed in states such as Assam, Kerala, Odisha, Madhya Pradesh, Tamil Nadu, and Uttar Pradesh. The plant in India is popularly called ‘Hadjod’ or ‘Asthisamharaka’ and is very well established as a medicine related to the management of bone, muscles, and ligament issues. Traditionally, almost all aerial and underground parts have medicinal value, but the stem is most commonly used. Phytochemicals studies performed on the plant revealed the presence of a variety of constituents, viz., tannins, proteins, carbohydrates, phenol flavonoids, triterpenoids, phytosterols, glycosides, saponins, vitamin C, and alkaloids. In addition, these plants are also a rich source of calcium. The systematic review also established the pharmacological role of the plant as a bone setter and fractured bone healer; its antimicrobial, anti-diabetic, anti-inflammatory, antiobesity, and anti-oxidant effects; bone turnover; cardiovascular and hepatoprotective properties; and many more. The current review article carried out a detailed discussion of its phytochemical and pharmacological potential.
猕猴桃是一种常见的多年生多肉攀援植物,隶属于猕猴桃科。该植物具有很强的药理特征,具有多种植物成分,地理上分布在世界的热带和亚热带地区。它在印度、巴基斯坦和孟加拉国很常见。这种植物遍布印度各地,但主要分布在阿萨姆邦、喀拉拉邦、奥里萨邦、中央邦、泰米尔纳德邦和北方邦。这种植物在印度通常被称为“Hadjod”或“Asthisamharaka”,是一种与骨骼、肌肉和韧带问题管理相关的药物。传统上,几乎所有的空中和地下部分都有药用价值,但茎是最常用的。对该植物进行的植物化学研究揭示了多种成分的存在,即单宁、蛋白质、碳水化合物、酚类黄酮、三萜、植物甾醇、糖苷、皂苷、维生素C和生物碱。此外,这些植物也是钙的丰富来源。系统综述还确定了该植物作为植骨剂和骨折愈合剂的药理作用;具有抗菌、抗糖尿病、抗炎、抗肥胖、抗氧化作用;骨代谢;心血管和肝脏保护特性;还有更多。本文对其植物化学和药理潜力进行了详细的讨论。
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引用次数: 1
Restoration of Arterial Blood Flow Access to Rhomboid Fossa Assists in Left Ventricular Hypertrophy Normalization 恢复进入菱形窝的动脉血流有助于左室肥厚正常化
Pub Date : 2023-05-05 DOI: 10.3390/ecb2023-14551
Kirill V Zhukov, Grigorii V. Dudnik, Alexandre A. Vetcher, Bagrat A. Gasparyan, Alexander Y. Shishonin
: We have found a logical way to prove a mechanism that allows us to demonstrate the relationship between the restoration of arterial blood flow through the cervical vertebral arteries to the rhomboid fossa and the normalization of left ventricular hypertrophy. The human body is considered a dissipative structure. The process of the restoration of the body should be considered a redirection of energy flows from decay to restoration. It is also necessary to take into account the role of information about the availability of oxygen coming from the rhomboid fossa to the cerebellum. We plan to conduct animal studies and create a mathematical model of the system. This may accelerate the development of this theory.
我们已经找到了一种合理的方法来证明一种机制,使我们能够证明通过颈椎动脉到菱形窝的动脉血流恢复与左心室肥厚正常化之间的关系。人体被认为是耗散结构。身体恢复的过程应该被认为是能量流从衰变到恢复的重定向。也有必要考虑到关于从菱形窝到小脑的氧气可用性的信息的作用。我们计划进行动物实验,并建立该系统的数学模型。这可能会加速这一理论的发展。
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引用次数: 0
De Novo Drug Design of Potential Inhibitors of the Receptor-Binding Domain of SARS-CoV-2 Variants SARS-CoV-2变体受体结合域潜在抑制剂的新药物设计
Pub Date : 2023-04-24 DOI: 10.3390/ecb2023-14371
E. R. Lopez
: In this study, novel potential inhibitors of SARS-CoV-2 variants were designed de novo using generative neural networks. The top-performing ligand based on docking performance and ADMET profiles was CID #526. It forms several hydrogen bonds with wild-type SARS-CoV-2, indicating its potential as an inhibitor of the receptor-binding domain. Mutated variants of the RBD also showed good interactions with CID #526, implying the inhibitory properties of our top-performing compound against various variants. Molecular dynamics analysis showed a stable ligand–RBD complex. CID #526 can easily be synthesized using low-cost starting molecules. Overall, the generated ligands merit further investigation to determine their efficacy and safety as a treatment for COVID-19.
在这项研究中,利用生成神经网络重新设计了新的潜在的SARS-CoV-2变体抑制剂。基于对接性能和ADMET曲线,表现最好的配体是CID #526。它与野生型SARS-CoV-2形成几个氢键,表明它有可能成为受体结合域的抑制剂。RBD的突变变体也与CID #526表现出良好的相互作用,这表明我们的最佳化合物对各种变体具有抑制作用。分子动力学分析表明配体- rbd配合物稳定。CID #526可以很容易地合成使用低成本的起始分子。总的来说,合成的配体值得进一步研究,以确定其作为治疗COVID-19的有效性和安全性。
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引用次数: 0
De Novo Drug Design of Potential Inhibitors of SARS-CoV-2 Papain-like Protease SARS-CoV-2木瓜蛋白酶抑制剂的新药物设计
Pub Date : 2023-04-23 DOI: 10.3390/ecb2023-14368
E. R. Lopez
: Here, potential inhibitors of the SARS-CoV-2 papain-like protease (PL pro ) are reported. A drug molecule (PL pro -50), designed de novo using generative neural networks, interacts with PL pro via hydrogen bonding, forming a salt bridge, and π – π stacking, making it a promising drug against PL pro . PL pro -50 has an excellent ADMET profile with good absorbability, high clearance, and low toxicity. Molecular dynamics analysis revealed the stability of the receptor–ligand complex of PL pro -50 and PL pro . An organic retrosynthesis study showed the feasibility of PL pro -50 to be synthesized using low-cost starting materials. Further studies should be performed to determine whether the determined drug candidates are efficacious in treating COVID-19 infections.
本文报道了SARS-CoV-2木瓜蛋白酶(PL pro)的潜在抑制剂。利用生成式神经网络重新设计的药物分子(PL pro -50)通过氢键与PL pro相互作用,形成盐桥和π - π堆叠,使其成为一种有前途的抗PL pro药物。PL pro -50具有良好的ADMET特性,具有良好的吸收性、高清除率和低毒性。分子动力学分析显示了PL pro -50和PL pro的受体配体复合物的稳定性。有机反合成研究表明,用低成本的原料合成PL pro -50是可行的。应进行进一步研究以确定确定的候选药物是否对治疗COVID-19感染有效。
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引用次数: 3
Effects of Taraxacum officinale on Glioblastoma Cell Culture and Their Correlation with Hydroxycinnamic Acids Content 蒲公英对胶质母细胞瘤细胞培养的影响及其与羟基肉桂酸含量的相关性
Pub Date : 2023-04-21 DOI: 10.3390/ecb2023-14363
A. Fulga, A. Casian, I. Casian, S. Protopop, V. Gudumac, O. Tagadiuc
: Glioblastoma is an aggressive type of CNS tumor. The aim was to evaluate the antitumor activity of Taraxacum officinale (TO) extracts on U-138 MG glial cells and correlate it with the concentration of chicoric (ChA), chlorogenic (CGA), and caftaric (CA) acids (mg/mL) in the extract. TO dry leaves were extracted with DMSO (dimethyl sulfoxide) and ethanol of different concentrations. The concentration of acids was determined by liquid chromatograph (Agilent 1260 with DAD). The viability of U-138 MG cells was assessed by MTT (3-[4,5-dimethylthiazol-2-yl]-2,5 diphenyl tetrazolium bromide) test (% of viable cells). The activity of TO was compared with that of doxorubicin. The best antitumor activity was shown by TO extracts prepared with DMSO (110,000 µ g/L —17.3 ± 8%, which contained ChA—8976 × 10 − 6 mg/mL, CGA—316.8 × 10 − 6 mg/mL, CA—1628 × 10 − 6 mg/mL), with 50% ethanol (150,000 µ g/L—13.7 ± 3.2%, containing ChA—52,500 × 10 − 6 mg/mL, CGA—1746 × 10 − 6 mg/mL, CA—8460 × 10 − 6 mg/mL) and with 80% ethanol (40,000 µ g/L—16.1 ± 9%, containing ChA—904 × 10 − 6 mg/mL, CGA—114.4 × 10 − 6 mg/mL, CA—70.4 × 10 − 6 mg/mL). TO extract activity was close to that of doxorubicin. In conclusion, the TO antitumor activity depends on the type of extractant and its concentration, as well as on the content of cinnamic acids.
胶质母细胞瘤是一种侵袭性中枢神经系统肿瘤。目的探讨蒲公英(to)提取物对U-138 MG神经胶质细胞的抗肿瘤活性及其与提取物中菊酚酸(ChA)、绿原酸(CGA)和甘油三酯酸(CA)浓度(MG /mL)的关系。用二甲基亚砜(DMSO)和不同浓度的乙醇提取干叶。采用液相色谱仪(Agilent 1260 with DAD)测定酸的浓度。采用MTT(3-[4,5-二甲基噻唑-2-基]-2,5二苯基溴化四唑)试验(活细胞百分比)评价U-138 MG细胞的活力。比较了TO与阿霉素的活性。最好的抗肿瘤活性和DMSO溶液提取准备所示(110000µg / L -17.3±8%,其中含有cha - 8976×10−6毫克/毫升,海巡署- 316.8×10−6毫克/毫升,ca - 1628×10−6毫克/毫升),用50%的乙醇(150000µg / L - 13.7±3.2%,包含cha - 52500×10−6毫克/毫升,海巡署- 1746×10−6毫克/毫升,ca - 8460×10−6毫克/毫升)和80%乙醇(40000µg / L - 16.1±9%,包含cha - 904×10−6毫克/毫升,海巡署- 114.4×10−6毫克/毫升,ca - 70.4×10−6毫克/毫升)。TO提取物的活性与阿霉素相近。综上所述,TO的抗肿瘤活性与萃取剂的种类、浓度以及肉桂酸的含量有关。
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引用次数: 0
A Systematic Review: Ayurvedic Herbal Medicine for Women with Polycystic Ovary Syndrome 系统综述:阿育吠陀草药治疗女性多囊卵巢综合征
Pub Date : 2023-04-21 DOI: 10.3390/ecb2023-14362
Mansi A. Dhankani, Harshada J. Patil, Amitkumar R. Dhankani
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引用次数: 1
Salvia hispanica L. Seeds: A Rare Medicinal Herb and Potential Pharmaceutical Additive 西班牙鼠尾草种子:一种稀有药材和潜在的药物添加剂
Pub Date : 2023-04-21 DOI: 10.3390/ecb2023-14356
Amitkumar R. Dhankani, S. Patil
Salvia hispanica is a plant widespread in Central America. Chia is the common name for it. The seeds obtained from the current plant are most usually used. As public health awareness grows around the world, so does the need for functional foods with many health advantages. They are also known as “health food” due to their strong nutritional and therapeutic properties. When the seeds are soaked in a suitable solvent, such as water, they exude a sticky gel-like substance that can be employed as an excipient in both culinary and pharmaceutical compositions. This paper will go over all of the therapeutic benefits of the present plant and its parts, as well as the plant’s use as an ingredient in foods and pharmaceuticals.
西班牙鼠尾草是一种广泛分布在中美洲的植物。中国是它的俗称。最常使用的是从当前植物中获得的种子。随着全球公众健康意识的增强,对具有许多健康优势的功能性食品的需求也在增加。由于其强大的营养和治疗特性,它们也被称为“健康食品”。当种子浸泡在合适的溶剂中,例如水,它们会散发出一种粘稠的凝胶状物质,该物质可在烹饪和药物组合物中用作赋形剂。本文将介绍这种植物及其部分的所有治疗益处,以及这种植物作为食品和药品成分的用途。
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引用次数: 0
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The 2nd International Electronic Conference on Biomedicines
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