In-silico design of novel 4-aminoquinolinyl analogs as potential anti-malaria agents using quantitative structure– activity relationships and ADMET approach

Purpose: To design and screen for potential anti-malaria agents based on a series of 4-aminoquinolinyl analogues.Methods: Molecular fingerprint analysis was used for molecular partitioning of training and test sets. Acquired training sets were used for CoMFA and CoMSIA model construction after good alignment was achieved. Partial least squares analysis combined with external validation were used for  model evaluation. Deep analysis of acquired contour maps was performed to summarize the substituent property requirements for further rational molecular design. Using the chosen models, activity prediction and subsequent ADMET investigation were performed to discover novel designed  compounds with the desired properties.Results: Three different set partitions for model establishment were obtained using fingerprint-based selection. Partition 02 offered an optimal CoMFA model (r2 = 0.964, q2 = 0.605 and r2pred = 0.6362) and the best CoMSIA model (r2 = 0.955, q2 = 0.585 and r2 pred = 0.6403). Based on contour map analysis, a series of compounds were designed for activity prediction. Two of the compounds (wmx09, wmx25) were chosen for their ideal predicted biological activities. Subsequent ADMET investigation indicated that these compoundss have acceptable drug-like characteristics.Conclusion: The screening reveals that compounds wmx09 and wmx25 have strong potential as antimalaria agents. Keywords: Malaria, 4-Aminoquinolinyl, Molecular fingerprint, QSAR, ADME

Recombination frequencies between cultivated soybean (Glycine max) and its wild relative Glycine soja based on molecular marker analysis

Close relatives of cultivated crops provide an invaluable source of genetic variation in crop improvement and exploiting such variation often forms a critical part in a breeding program. The usability of the wild soybean Glycine soja was investigated in this study by analyzing populations derived from two wide crosses between a common cultivar and two different G. soja accessions using simple sequence repeat (SSR) markers. Consistent reductions in recombination frequencies were not detected in either of these two wide crosses and the results does not seem to be confined to the particular populations or the wild genotypes used. In variance with previous reports that domestication-related traits are often controlled by one or two major loci, these recombination results strongly indicate that linkage drag should not be a major concern in transferring genes from the wild taxon into the cultigen, although backcross would still be required to minimize undesirable chromatins.Keywords: Glycine max, Glycine soja, linkage drags, recombination frequency, molecular markersAfrican Journal of Biotechnology Vol. 12(22), pp. 3522-352

Exploring Sharing Economy Success: Resource-Based View and the Role of Resource Complementarity in Business Value Co-Creation

In recent years, the sharing economy has been grown increasingly as an important means to achieve sustainable competitive advantage. With the support of mobile phone devices and the ubiquitous application of “SOLOMO (social, location, mobile)” concept, the emerging sharing economy hubs increase the pool of potential service providers and sellers by leveraging networked technology to change how market participants engage in a specific transaction. Several successful examples, such as Uber, Airbnb or live streaming platforms, demonstrate that such phenomenon will continue to generate immense interests and receive growing practical and academic attentions for the next decades. In order to meet the needs of heterogeneous network users or buyers, platform owners seek to promote and exploit the network resources from providers and facilitate the transactions. Therefore, the holistic network performance improves and values are co-created when the presence of platform owner complements network members each other. Though the importance of the above mentioned resource complementarity can be well-recognized from many practical evidences and academic studies, the role and empirical evidence of resource complementarity in facilitating the cocreation value and the impact on subsequent performance under sharing economy context is still not well understood. Moreover, sharing economy network is a new and distinct type of organization form and separates from markets and hierarchies, it still requires unique theories and research approaches for providing deeper insights. Value can be co-created by complementary alignment of mutual resources, but the degree to which value generation occurs is still subject to contextual factors. Therefore, the objective of this study is to present a holistic view to illuminate relationships among resource complementarity, relational capabilities (including relational embeddedness and ambidextrous competence), subsequent performance and cooperation continuance intention based on the perspective of resource-based view. 367 respondents from well-known online streaming platform were collected. We find that all hypotheses are supported, except that relational embeddedness has no any significant effect on financial performance. From this study, we hope to contribute nascent knowledge for sharing economy phenomenon and value co-creation with online marketing and information management disciplines scholarly, and provide fruitful insights to the design of an effective value-creating ecosystem application platform through our study for practitioners

A Hessenberg-type algorithm for computing PageRank Problems

PageRank is a widespread model for analysing the relative relevance of nodes within large graphs arising in several applications. In the current paper, we present a cost-effective Hessenberg-type method built upon the Hessenberg process for the solution of difficult PageRank problems. The new method is very competitive with other popular algorithms in this field, such as Arnoldi-type methods, especially when the damping factor is close to 1 and the dimension of the search subspace is large. The convergence and the complexity of the proposed algorithm are investigated. Numerical experiments are reported to show the efficiency of the new solver for practical PageRank computations

Microstructures and Toughening of TiC-TiB 2

Micro-nanocrystalline microstructures which are characterized by TiB2 platelets of the average thickness close to or smaller than 1 μm can be achieved in nearly full-density solidified TiC-TiB2 ceramic composites with Cr-based alloy phases by combustion synthesis in ultra-high gravity field of 2500 g. The filler phases in ceramic composites are actually Cr-based alloy with a little solidified solution of Ni atoms and Al atoms. The hardness, flexural strength, and fracture toughness of the materials are 18.5 ± 1.5 GPa, 650 ± 35 MPa, and 16.5 ± 1.5 MPa⋅m0.5, respectively. The improved fracture toughness of TiC-TiB2 ceramic composites results from crack deflection, crack bridging, and pull-out by a large number of fine TiB2 platelets and plastic deformation with some Cr-based alloy phases

Nanotube ferroelectric tunnel junctions with giant tunneling electroresistance ratio

Low-dimensional ferroelectric tunnel junctions are appealing for the realization of nanoscale nonvolatile memory devices due to their inherent advantage of device miniaturization. Those based on current mechanisms still have restrictions including low tunneling electroresistance (TER) effects and complex heterostructures. Here, we introduce an entirely new TER mechanism to construct the nanotube ferroelectric tunnel junction with ferroelectric nanotubes as the tunneling region. When rolling a ferroelectric monolayer into a nanotube, due to the coexistence of its intrinsic ferroelectric polarization with the flexoelectric polarization induced by bending, there occurs metal-insulator transition depending on radiative polarization states. For the pristine monolayer, its out-of-plane polarization is tunable by an in-plane electric field, the conducting states of the ferroelectric nanotube can thus be tuned between metallic and insulating via axial electric means. Using {\alpha}-In2Se3 as an example, our first-principles density functional theory calculations and nonequilibrium Green's function formalism confirm the feasibility of the TER mechanism and indicate an ultrahigh TER ratio exceeding 9.9*10^10% of the proposed nanotube ferroelectric tunnel junctions. Our findings provide a promising approach based on simple homogeneous structures for high density ferroelectric microelectronic devices with excellent ON/OFF performance.Comment: 15 pages, 5 figure