DDCM: A Computational Strategy for Drug Repositioning Based on Support-Vector Regression Algorithm.

Computational drug-repositioning technology is an effective tool for speeding up drug development. As biological data resources continue to grow, it becomes more important to find effective methods to identify potential therapeutic drugs for diseases. The effective use of valuable data has become a more rational and efficient approach to drug repositioning. The disease-drug correlation method (DDCM) proposed in this study is a novel approach that integrates data from multiple sources and different levels to predict potential treatments for diseases, utilizing support-vector regression (SVR). The DDCM approach resulted in potential therapeutic drugs for neoplasms and cardiovascular diseases by constructing a correlation hybrid matrix containing the respective similarities of drugs and diseases, implementing the SVR algorithm to predict the correlation scores, and undergoing a randomized perturbation and stepwise screening pipeline. Some potential therapeutic drugs were predicted by this approach. The potential therapeutic ability of these drugs has been well-validated in terms of the literature, function, drug target, and survival-essential genes. The method's feasibility was confirmed by comparing the predicted results with the classical method and conducting a co-drug analysis of the sub-branch. Our method challenges the conventional approach to studying disease-drug correlations and presents a fresh perspective for understanding the pathogenesis of diseases.

Reduction-Triggered Paclitaxel Release Nano-Hybrid System Based on Core-Crosslinked Polymer Dots with a pH-Responsive Shell-Cleavable Colorimetric Biosensor.

Herein, we describe the fabrication and characterization of carbonized disulfide core-crosslinked polymer dots with pH-cleavable colorimetric nanosensors, based on diol dye-conjugated fluorescent polymer dots (L-PD), for reduction-triggered paclitaxel (PTX) release during fluorescence imaging-guided chemotherapy of tumors. L-PD were loaded with PTX (PTX loaded L-PD), via π-π stackings or hydrophobic interactions, for selective theragnosis by enhanced release of PTX after the cleavage of disulfide bonds by high concentration of glutathione (GSH) in a tumor. The nano-hybrid system showed fluorescence quenching behavior with less than 2% of PTX released under physiological conditions. However, in a tumor microenvironment, the fluorescence recovered at an acidic-pH, and PTX (approximately 100% of the drug release) was released efficiently out of the matrix by reduction caused by the GSH level in the tumor cells, which improved the effectiveness of the cancer treatment. Therefore, the colorimetric nanosensor showed promising potential in distinguishing between normal and cancerous tissues depending on the surrounding pH and GSH concentrations so that PTX can be selectively delivered into cancer cells for improved cancer diagnosis and chemotherapy.

Electron-rich hybrid matrix to enhance molybdenum oxide-based anode performance for Lithium-Ion batteries.

Although MoO2-based electrodes have been intensively studied as potential candidate anodes for lithium-ion batteries (LIBs) based on their high theoretical capacity (840 mAh g-1 and 5447 mAh cm-3), common issues such as severe volume variation, electrical conductivity loss, and low ionic conductivity, are prevalent. In this study, we demonstrate enhanced Li-ion kinetics and electrical conductivity of MoO2-based anodes with ternary MoO2-Cu-C composite materials. The MoO2-Cu-C was synthesized via two-step high energy ball milling where Mo and CuO are milled, followed by the secondary milling with C. With the introduction of the Cu-C hybrid matrix in MoO2 nanoparticles via the element transfer method using mechanochemical reactions, the sluggish Li-ion diffusion and unstable cycling behavior were significantly improved. The inactive Cu-C matrix contributes to the increase in electrical and ionic conductivity and mechanical stability of active MoO2 during cycling, as characterized by various electrochemical analyses and ex situ analysis techniques. Hence, the MoO2-Cu-C anode delivered promising cycling performance (674 mAh g-1 (at 0.1 A g-1) and 520 mAh g-1 (at 0.5 A g-1), respectively, after 100 cycles) and high-rate property (73% retention at 5 A g-1 as comparison with the specific capacity at 0.1 A g-1). The MoO2-Cu-C electrode is a propitious next-generation anode for LIBs.

Preparation of biomass-based gas separation membranes from biochar residue obtained by depolymerization of lignin with ZSM-5 to promote a circular bioeconomy.

Reuse of biochar residues after lignin degradation will not only save costs but also reduce the pollution, protect and improve the environment. In this study, biochar residue (BR) after peanut shell lignin selective depolymerization on ZSM-5 were recycled, and characterized by Scanning Electron Microscopy, Surface area & pore size distribution analyzers, Thermogravimetric Analysis. Subsequently, a series of hybrid matrix membranes were prepared using ethyl cellulose as the matrix and biochar residue after depolymerization under different reaction conditions as the filler. The separation performance of BR/EC membranes for CO2/CH4 mixed gas and CO2/N2 mixed gas was measured. The results showed that the gas separation membranes prepared with biochar residue (3 h, 300 °C) as filler had good gas separation characteristics. The resulting mixed-matrix membrane exhibited a permeability of 66.00 Barrer for CO2 and selectivities of 9.97 for CO2/CH4. Meanwhile, the resulting mixed-matrix membrane exhibited a permeability of 79.53 Barrer for CO2 and selectivities of 20.01 for CO2/N2. Both exceed the upper limit of known pure EC membranes. Therefore, the use of biochar residue after ZSM-5 depolymerization as a filler for gas separation membranes is a feasible way. Furthermore, the membrane is well stabilized, proving its good potential for industrial applications.

A Study of the Mechanical Properties of Composite Materials with a Dammar-Based Hybrid Matrix and Two Types of Flax Fabric Reinforcement.

The need to protect the environment has generated, in the past decade, a competition at the producers' level to use, as much as possible, natural materials, which are biodegradable and compostable. This trend and the composite materials have undergone a spectacular development of the natural components. Starting from these tendencies we have made and studied from the point of view of mechanical and chemical properties composite materials with three types of hybrid matrix based on the Dammar natural hybrid resin and two types of reinforcers made of flax fabric. We have researched the mechanical properties of these composite materials based on their tensile strength and vibration behavior, respectively. We have determined the characteristic curves, elasticity modulus, tensile strength, elongation at break, specific frequency and damping factor. Using SEM (Scanning Electron Microscopy) analysis we have obtained images of the breaking area for each sample that underwent a tensile test and, by applying FTIR (Fourier Transform Infrared Spectroscopy) and EDS (Energy Dispersive Spectroscopy) analyzes, we have determined the spectrum bands and the chemical composition diagram of the samples taken from the hybrid resins used as a matrix for the composite materials under study. Based on the results, we have suggested that these composite materials could be used in different fields of activity.

Vibration Analysis of Carbon Fiber-Graphene-Reinforced Hybrid Polymer Composites Using Finite Element Techniques.

In this study, a computational procedure for the investigation of the vibration behavior of laminated composite structures, including graphene inclusions in the matrix, is developed. Concerning the size-dependent behavior of graphene, its mechanical properties are derived using nanoscopic empiric equations. Using the appropriate Halpin-Tsai models, the equivalent elastic constants of the graphene reinforced matrix are obtained. Then, the orthotropic mechanical properties of a composite lamina of carbon fibers and hybrid matrix can be evaluated. Considering a specific stacking sequence and various geometric configurations, carbon fiber-graphene-reinforced hybrid composite plates are modeled using conventional finite element techniques. Applying simply support or clamped boundary conditions, the vibrational behavior of the composite structures are finally extracted. Specifically, the modes of vibration for every configuration are derived, as well as the effect of graphene inclusions in the natural frequencies, is calculated. The higher the volume fraction of graphene in the matrix, the higher the natural frequency for every mode. Comparisons with other methods, where it is possible, are performed for the validation of the proposed method.

Evaluation of an Engineered Hybrid Matrix for Bone Regeneration via Endochondral Ossification.

Despite its regenerative ability, long and segmental bone defect repair remains a significant orthopedic challenge. Conventional tissue engineering efforts induce bone formation through intramembranous ossification (IO) which limits vascular formation and leads to poor bone regeneration. To overcome this challenge, a novel hybrid matrix comprised of a load-bearing polymer template and a gel phase is designed and assessed for bone regeneration. Our previous studies developed a synthetic ECM, hyaluronan (HA)-fibrin (FB), that is able to mimic cartilage-mediated bone formation in vitro. In this study, the well-characterized HA-FB hydrogel is combined with a biodegradable polymer template to form a hybrid matrix. In vitro evaluation of the matrix showed cartilage template formation, cell recruitment and recruited cell osteogenesis, essential stages in endochondral ossification. A transgenic reporter-mouse critical-defect model was used to evaluate the bone healing potential of the hybrid matrix in vivo. The results demonstrated host cell recruitment into the hybrid matrix that led to new bone formation and subsequent remodeling of the mineralization. Overall, the study developed and evaluated a novel load-bearing graft system for bone regeneration via endochondral ossification.

Genomic Prediction Using Canopy Coverage Image and Genotypic Information in Soybean via a Hybrid Model.

Prediction techniques are important in plant breeding as they provide a tool for selection that is more efficient and economical than traditional phenotypic and pedigree based selection. The conventional genomic prediction models include molecular marker information to predict the phenotype. With the development of new phenomics techniques we have the opportunity to collect image data on the plants, and extend the traditional genomic prediction models where we incorporate diverse set of information collected on the plants. In our research, we developed a hybrid matrix model that incorporates molecular marker and canopy coverage information as a weighted linear combination to predict grain yield for the soybean nested association mapping (SoyNAM) panel. To obtain the testing and training sets, we clustered the individuals based on their marker and canopy information using 2 different clustering techniques, and we compared 5 different cross-validation schemes. The results showed that the predictive ability of the models was the highest when both the canopy and marker information was included, and it was the lowest when only the canopy information was included.

Epoxy-silica/clay nanocomposite for silver-based antibacterial thin coatings: Synthesis and structural characterization.

Development of new functional coatings in the field of health care, as antibacterial applications, deals with a straight control of the diffusive properties that rules the releasing of the active component. In this work, the development of a silver-rich nanocomposite thin coating, loaded with organically modified clay nanoparticles, is presented. The synthesis process included an environment-friendly silanization process of clay nanoparticles (Laponite® S482) with (3-glycidoxypropyl)trimethoxysilane (GPTMS) and the further hydrolytic condensation with tetraethoxysilane (TEOS). Silanization process and the obtained coatings were analysed by Fourier transformed infrared spectroscopy, UV-visible spectroscopy, X-ray diffraction, thermogravimetric curves and scanning electron microscopy. The silanization process of clay nanoparticles with the organically reactive alkyl alkoxysilane, allowed to stabilize and exfoliate the clay nanosheets within a hybrid organic-inorganic sol-gel material. Ring opening of grafted epoxy groups carried to an increasing of the basal spacing, of intercalated clay nanosheets, from 1.3 to 1.8nm. Moreover, incorporation of organically modified clay nanosheets introduced a significant stabilization on the development of silver nanoparticles inside the structure of the nanocomposite coating, retaining the silver inside the coating material and restricting the growing of silver nanoparticles on the surface of the coating. Antibacterial behaviour, against E. coli cultures, performed through agar diffusion tests, provided promising results that allow assuming that the studied nanocomposite coating serves as a reservoir of ionic silver, permitting the antibacterial effect.

Morphological and mechanical characterization of composite bone cement containing polymethylmethacrylate matrix functionalized with trimethoxysilyl and bioactive glass.

Medical polymers of biostable nature (e.g. polymethylmetacrylate, PMMA) are widely used in various clinical applications. In this study, novel PMMA-based composite bone cement was prepared. Bioactive glass (BAG) particulate filler (30wt%) was added to enhance potentially the integration of bone to the cement. The polymer matrix was functionalized with trimethoxysilyl to achieve an interfacial bond between the matrix and the fillers of BAG. The amount of trimethoxysilyl in the monomer system varied from 0 to 75wt%. The effects of dry and wet (simulated body fluid, SBF at +37°C for 5 weeks) conditions were investigated. In total, 20 groups of specimens were prepared. The specimens were subjected to a destructive mechanical test in compression. Scanning electron microscopy (SEM) and micro-computed tomography (micro-CT) were used to study the surface and the three-dimensional morphology of the specimens. The results of the study indicated that the addition of trimethoxysilyl groups led to the formation of a hybrid polymer matrix which, in lower amounts (<10wt% of total weight), did not significantly affect the compression properties. However, when the specimens stored in dry and wet conditions were compared, the water sorption increased the compression strength (~5-10MPa per test group). At the same time, the water sorption also caused an evident porous structure formation for the specimens containing BAG and siloxane formation in the hybrid polymer matrix.

Polymer sol-gel composite inverse opal structures.

We report on the formation of composite inverse opal structures where the matrix used to form the inverse opal contains both silica, formed using sol-gel chemistry, and poly(ethylene glycol), PEG. We find that the morphology of the inverse opal structure depends on both the amount of PEG incorporated into the matrix and its molecular weight. The extent of organization in the inverse opal structure, which is characterized by scanning electron microscopy and optical reflectance data, is mediated by the chemical bonding interactions between the silica and PEG constituents in the hybrid matrix. Both polymer chain terminus Si-O-C bonding and hydrogen bonding between the polymer backbone oxygens and silanol functionalities can contribute, with the polymer mediating the extent to which Si-O-Si bonds can form within the silica regions of the matrix due to hydrogen-bonding interactions.

Characterization of Hybrid Bioactive Glass-polyvinyl Alcohol Scaffolds Containing a PTHrP-derived Pentapeptide as Implants for Tissue Engineering Applications.

Hybrid foam (BG-PVA) with 50 % Bioactive glass (BG) and 50 % polyvinyl alcohol (PVA) was prepared by sol-gel process to produce scaffolds for bone tissue engineering. The pore structure of hydrated foams was evaluated by 3-D confocal microscopy, confirming 70% porosity and interconnected macroporous network. In this study, we assessed the putative advantage of coating with osteostatin pentapeptide into BG-PVA hybrid scaffolds to improve their bioactivity. In vitro cell culture experiments were performed using mouse pre-osteoblastic MC3T3-E1 cell line. The exposure to osteostatin loaded-BG-PVA scaffolds increase cell proliferation in contrast with the unloaded scaffolds. An in vivo study was selected to implant BG-PVA scaffolds, non-coated (Group A) or coated (Group B) with osteostatin into non critical bone defect at rabbit femur. Both groups showed new compact bone formation on implant surface, with lamellae disposed around a haversian canal forming osteons-like structure. We observed signs of inflammation around the implanted unloaded scaffold at one month, but resolved at 3 months. This early inflammation did not occur in Group B; supporting the notion that osteostatin may act as anti-inflammatory inhibitor. On the other hand, Group B showed increased bone formation, as depicted by many new trabeculae partly mineralized in the implant regenerating area, incipient at 1 month and more evident at 3 months after implantation. PVA/BG hybrid scaffolds present a porous structure suitable to support osteoblast proliferation and differentiation. Our in vitro and in vivo findings indicate that osteostatin coating improves the osteogenic features of these scaffolds.

Hybrid matrix grafts to favor tissue regeneration in rabbit femur bone lesions.

At present, typical approaches employed to repair fractures and other bone lesions tend to use matrix grafts to promote tissue regeneration. These grafts act as templates, which promote cellular adhesion, growth and proliferation, osteoconduction, and even osteoinduction, which commonly results in de novo osteogenesis. The present work aimed to study the bone-repairing ability of hybrid matrixes (HM) prepared with polyvinyl alcohol (PVA) and bioactive glass in an experimental rabbit model. The HM were prepared by combining 30% bioactive glass (nominal composition of 58% SiO2 -33 % CaO - 9% P2O5) and 70% PVA. New Zealand rabbits were randomly divided into the control group (C group) and two groups with bone lesions, in which one received a matrix implant HM (Implant group), while the other did not (no Implant group). Clinical monitoring showed no altered parameters from either the Implant or the no Implant groups as compared to the control group, for the variables of diet grades, day and night temperatures and hemograms. In the Implant group, radiologic and tomographic studies showed implanted areas with clean edges in femoral non-articular direction, and radio-dense images that suggest incipient integration. Minimum signs of phlogosis could be observed, whereas no signs of rejection at this imaging level could be identified. Histological analysis showed evidence of osteo-integration, with the formation of a trabecular bone within the implant. Together, these results show that implants of hybrid matrixes of bioactive glass are capable of promoting bone regeneration.

Comparative performance of microbial lipases immobilized on magnetic polysiloxane polyvinyl alcohol particles

Microbial lipase from Mucor miehei and Candida rugosa were immobilized by covalent binding onto magnetized polysiloxane polyvinyl alcohol particles (POS-PVA). The resulting immobilized derivatives were evaluated in aqueous solution (olive oil hydrolysis) and organic solvent (butyl butyrate synthesis). Higher catalytic activities were found when the coupling procedure was made with M. miehei lipase. Immobilized M. miehei lipase also showed a better operational stability and a higher half-life than C. rugosa lipase after the successive batches of esterification. The performance of C. rugosa immobilized derivative was constrained by the low lipase loading used in the immobilizing step. Further information regarding the both immobilized derivatives was also obtained through chemical composition (FTIR).

Lipases microbianas de Mucor miehei e Candida rugosa foram imobilizadas por ligação covalente em partículas magnetizadas de polisiloxano-álcool polivinílico (POS-PVA). Os derivados imobilizados resultantes foram avaliados em solução aquosa (hidrólise de azeite de oliva) e em solvente orgânico (síntese de butirato de butila). As maiores atividades catalíticas foram encontradas quando o procedimento de ligação foi realizado com lipase de M. miehei. O derivado imobilizado de lipase de M. miehei também apresentou melhores resultados de estabilidade operacional e tempo de meia-vida do que o de lipase de C. rugosa, após sucessivas bateladas de esterificação. O desempenho do derivado imobilizado de C. rugosa foi restringido pelo baixo carregamento de lipase usado na etapa de imobilização. Informações adicionais a respeito de ambos derivados imobilizados também foram obtidas através da composição química (FTIR).