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841.
842.
Sirtuin 1 (SIRT1) is a class III family of protein histone deacetylases involved in NAD+-dependent deacetylation reactions. It has been suggested that SIRT1 activators may have a protective role against type 2 diabetes, the aging process, and inflammation. This study aimed to explore and identify medicinal plant compounds from Indonesian Herbal Database (HerbalDB) that might potentially become a candidate for SIRT1 activators through a combination of in silico and in vitro methods. Two pharmacophore models were developed using co-crystalized ligands that allosterically bind with SIRT1 similar to the putative ligands used by SIRT1 activators. Then, these were used for the virtual screening of HerbalDB. The identified compounds were subjected to molecular docking and 50 ns molecular dynamics simulation. Molecular dynamics simulation was analyzed using MM-GB(PB)SA methods. The compounds identified by these methods were tested in an in vitro study using a SIRT-Glo™ luminescence assay. Virtual screening using structure-based pharmacophores predicted that mulberrin as the best candidate SIRT1 activator. Virtual screening using ligand-based pharmacophores predicted that gartanin, quinidine, and quinine to be the best candidates as SIRT1 activators. The molecular docking studies showed the important residues involved were Ile223 and Ile227 at the allosteric region. The MM-GB(PB)SA calculations confirmed that mulberrin, gartanin, quinidine, quinine showed activity at allosteric region and their EC50 in vitro values are 2.10; 1.79; 1.71; 1.14 μM, respectively. Based on in silico and in vitro study results, mulberin, gartanin, quinidine, and quinine had good activity as SIRT1 activators. 相似文献
843.
Tuberculosis (TB) is a major global health challenge. It has been afflicting human for thousands of years and is still severely affecting a huge population. The etiological agent of the disease is Mycobacterium tuberculosis (MTB) that survives in the human host in latent, dormant, and non-replicative state by evading the immune system. It is one of the leading causes of infection related death worldwide. The situation is exacerbated by the massive increase in the resistant strains such as multi-drug resistant TB (MDR-TB) and extensive drug-resistant TB (XDR-TB). The resistance is as severe that it resulted in failure of the current chemotherapy regimens (i.e. anti-tubercular drugs). It is therefore imperative to discover the new anti-tuberculosis drug targets and their potential inhibitors. Current study has made the use of in silico approaches to perform the comparative metabolic pathway analysis of the MTBXDR1219 with the host i.e. H. sapiens. We identified several metabolic pathways which are unique to pathogen only. By performing subtractive genomic analysis 05 proteins as potential drug target are retrieved. This study suggested that the identified proteins are essential for the bacterial survival and non-homolog to the host proteins. Furthermore, we selected glucosyl-3-phosoglycerate phosphatase (GpgP, EC 5.4.2.1) out of the 05 proteins for molecular docking analysis and virtual screening. The protein is involved in the biosynthesis of methylglucose lipopolysaccharides (MGLPs) which regulate the biosynthesis of mycolic acid. Mycolic acid is the building block of the unique cell wall of the MTB which is responsible for the resistance and pathogenicity. A relatively larger library consisting of 10,431 compounds was screened using AutoDock Vina to predict the binding modes and to rank the potential inhibitors. No potent inhibitor against MTB GpgP has been reported yet, therefore ranking of compounds is performed by making a comparison with the substrate i.e. glucosyl-3-phosphoglycerate. The obtained results provide the understanding of underlying mechanism of interactions of ligands with protein. Follow up study will include the study of the Protein-Protein Interactions (PPIs), and to propose the potential inhibitors against them. 相似文献
844.
Gp41 and its conserved hydrophobic groove on the NHR region is one of the attractive targets in the design of HIV-1 entry inhibitory agents. This hydrophobic pocket is very critical for the progression of HIV and host cell fusion. In this study different ligand-based (structure similarity search) and structure-based (molecular docking and molecular dynamic simulation) methods were performed in a virtual screening procedure to select the best compounds with the most probable HIV-1 gp41 inhibitory activities. In silico pharmacokinetics and ADMET (absorption, distribution, metabolism, excretion and toxicity) properties filtration also was considered to choose the compounds with best drug-like properties. The results of molecular docking and molecular dynamic simulations of the final selected compounds showed suitable stabilities of their complexes with gp41. The final selected hits could have better pharmacokinetics properties than the template compound, theaflavin digallate (TF3), a naturally-originated potent gp41 inhibitor. 相似文献
845.
任群 《井冈山大学学报(自然科学版)》2020,41(3):54-59
针对高校云计算数据处理应用中的虚拟器迁移和数据处理任务调度问题,首先提出一种新颖且高效的数据依赖感知的虚拟机迁移方案(简称为DataAware)。在进行虚拟机迁移时,DataAware考虑了虚拟机之间的数据依赖性和服务器的剩余容量,以此减少迁移产生的网络流量。然后,为了进一步提高云计算中数据处理的性能,提出一种基于轮转模式的同步并行轮转(SPR)调度算法,以减少由数据汇聚而形成的通信瓶颈。最后分别采用仿真实验和理论分析评估所提出方法的性能。仿真实验结果表明,DataAware能够大大地减少网络流量,提高网络性能。通过推导出SPR策略的误差上界,说明采用SPR模式对数据处理任务进行调度能使数据处理算法收敛。 相似文献
846.
在对原有的IPsec模块设计进行性能分析的基础上,结合Linux2.4系统的软中断机制,提出多卡并行加密的设计方案.为了适应该并行设计,采取对原有的IPsec模块细分,添加缓冲链表,以及关键区保护等修改,在Linux2.4上实现了并行系统原型.最后对原型性能进行理论分析,总结出并行加密VPN性能的计算公式,并根据实测数据验证了计算公式的正确性,为进一步提高利用并行技术提高VPN性能提供理论依据. 相似文献
847.
The first extension of the virtual fields method to the reconstruction of heterogeneous stiffness properties from 3D bulk
full-field displacement data is presented in this paper. Data are provided by Magnetic Resonance Imaging (MRI). Two main issues
are addressed: 1. the identification of the stiffness ratio between two different media in a heterogeneous solid; 2. the reconstruction
of stiffness heterogeneities buried in a heterogeneous solid. The approach is based on a finite element discretization of
the equilibrium equations. It is tested on experimental full-field data obtained on a phantom with the stimulated echo MRI
technique. The phantom is made of a stiff spherical inclusion buried within a lower modulus material. Preliminary independent
tests showed that the material of the inclusion was four times stiffer than the surrounding material. This ratio value is
correctly identified by our approach directly on the phantom with the MRI data. Moreover, the modulus distribution is promisingly
reconstructed across the whole investigated volume. However, the resulting modulus distribution is highly variable. This is
explained by the fact that the approach relies on a second order differentiation of the data, which tends to amplify noise.
Noise is significantly reduced by using appropriate filtering algorithms. 相似文献
848.
Local strain data obtained throughout the entire weld region encompassing both the weld nugget and heat affected zones (HAZs)
are processed using two methodologies, uniform stress and virtual fields, to estimate specific heterogeneous material properties
throughout the weld zone. Results indicate that (a) the heterogeneous stress–strain behavior obtained by using a relatively
simple virtual fields model offers a theoretically sound approach for modeling stress–strain behavior in heterogeneous materials,
(b) the local stress–strain results obtained using both a uniform stress assumption and a simplified uniaxial virtual fields
model are in good agreement for strains ɛ
xx < 0.025, (c) the weld nugget region has a higher hardening coefficient, higher initial yield stress and a higher hardening
exponent, consistent with the fact that the steel weld is overmatched and (d) for ɛ
xx > 0.025, strain localization occurs in the HAZ region of the specimen, resulting in necking and structural effects that complicate
the extraction of local stress strain behavior using either of the relatively simple models.
相似文献
S. M. AdeebEmail: |
849.
虚拟现实技术在健身运动中的应用不仅可以提高健身者的健身效果,还可以使人们亲身体验“科技奥运”活动所带来的乐趣。本文结合自己的工作,介绍了虚拟现实技术与健身体育器械结合的现状和使用的关键技术,并研究设计了基于虚拟现实技术的跑步机系统.可以得出结论,VR技术必将改变人们的健身方式,在与体育技术结合的过程中必将发挥越来越重要的作用。最后对虚拟现实技术在体育训练中的应用前景进行了讨论。 相似文献
850.
伴随人们精神生活水平的提高,仅仅强调功能的社会已经成为过去。现在,"技术"和"艺术"这两个名词总是在现实生活中结伴出现。没有艺术的装饰,技术是冷漠的;没有技术的支持,艺术是苍白无力的。任何一种行业的作品只有满足了用户对审美和功能两方面的要求,才可能在市场上占有一席之地。虚拟现实也是如此。技术性和艺术性是虚拟现实产品所追求的两个重要方面。 相似文献