Oxidative Epigallocatechin Gallate Coating on Polymeric Substrates for Bone Tissue Regeneration

Plant derived flavonoids have not been well explored in tissue engineering applications due to difficulties in efficient formulations with biomaterials for controlled presentation. Here, the authors report that surface coating of epigallocatechin gallate (EGCG) on polymeric substrates including poly (L‐lactic acid) (PLLA) nanofibers can be performed via oxidative polymerization of EGCG in the presence of cations, enabling regulation of biological functions of multiple cell types implicated in bone regeneration. EGCG coating on the PLLA nanofiber promotes osteogenic differentiation of adipose‐derived stem cells (ADSCs) and is potent to suppress adipogenesis of ADSCs while significantly reduces osteoclastic maturation of murine macrophages. Moreover, EGCG coating serves as a protective layer for ADSCs against oxidative stress caused by hydrogen peroxide. Finally, the in vivo implantation of EGCG‐coated nanofibers into a mouse calvarial defect model significantly promotes the bone regeneration (61.52 ± 28.10%) as compared to defect (17.48 ± 11.07%). Collectively, the results suggest that EGCG coating is a simple bioinspired surface modification of polymeric biomaterials and importantly can thus serve as a promising interface for tuning activities of multiple cell types associated with bone fracture healing.     

A post-processing technique for extending depth of focus in conventional optical microscopy

In this paper, we propose a post-processing technique to obtain optical microscope images with extended depth of focus using a conventional microscope. With the proposed technique, we collect a sequence of images focused at different depths. We then combine the in-focus regions of each acquired frame to compose a single all-in-focus image. That is, a new image with extended depth of focus is obtained. The key to such an algorithm is in selecting the “in-focus” regions from each frame. In this paper, we describe the technique used to identify the in-focus region on every depth slice. Quantitative simulation results are presented where mean absolute error is used as a metric to assess the algorithm performance. Results using real imagery are also presented for subjective evaluation. Based on subjective evaluation and the quantitative simulation results, we believe that the proposed algorithm provides useful depth of focus extension.     

Optimizing nozzle convergent angle using central composite design on the particle velocity and acoustic power level for single-hose dry ice blasting nozzle

Journal of Thermal Analysis and Calorimetry - One of the important parameters in developing dry ice blasting nozzle is the high-speed dry ice pellets. However, many studies focus primarily only on...     

A new xanthone from Garcinia nitida

A detailed chemical study on the stem bark of Garcinia nitida has led to the isolation of five xanthones. They are 1,6-dihydroxy-5-methoxy-6,6-dimethylpyrano[2',3':2,3]-xanthone (1), inophyllin B (2), osajaxanthone (3), 3-isomangostin (4) and rubraxanthone (5). The structures of these compounds were established using mainly 1-D and 2-D NMR spectroscopy ((1)H, (13)C, DEPT, COSY, HMBC and HMQC) while molecular masses were determined via MS techniques; 1 is a new compound.     

Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease

The ongoing coronavirus pandemic has been a burden on the worldwide population, with mass fatalities and devastating socioeconomic consequences. It has particularly drawn attention to the lack of approved small-molecule drugs to inhibit SARS coronaviruses. Importantly, lessons learned from the SARS outbreak of 2002–2004, caused by severe acute respiratory syndrome coronavirus 1 (SARS-CoV-1), can be applied to current drug discovery ventures. SARS-CoV-1 and SARS-CoV-2 both possess two cysteine proteases, the main protease (M^pro) and the papain-like protease (PL^pro), which play a significant role in facilitating viral replication, and are important drug targets. The non-covalent inhibitor, GRL-0617, which was found to inhibit replication of SARS-CoV-1, and more recently SARS-CoV-2, is the only PL^pro inhibitor co-crystallised with the recently solved SARS-CoV-2 PL^pro crystal structure. Therefore, the GRL-0617 structural template and pharmacophore features are instrumental in the design and development of more potent PL^pro inhibitors. In this work, we conducted scaffold hopping using GRL-0617 as a reference to screen over 339,000 ligands in the chemical space using the ChemDiv, MayBridge, and Enamine screening libraries. Twenty-four distinct scaffolds with structural and electrostatic similarity to GRL-0617 were obtained. These proceeded to molecular docking against PL^pro using the AutoDock tools. Of two compounds that showed the most favourable predicted binding affinities to the target site, as well as comparable protein-ligand interactions to GRL-0617, one was chosen for further analogue-based work. Twenty-seven analogues of this compound were further docked against the PL^pro, which resulted in two additional hits with promising docking profiles. Our in silico pipeline consisted of an integrative four-step approach: (1) ligand-based virtual screening (scaffold-hopping), (2) molecular docking, (3) an analogue search, and, (4) evaluation of scaffold drug-likeness, to identify promising scaffolds and eliminate those with undesirable properties. Overall, we present four novel, and lipophilic, scaffolds obtained from an exhaustive search of diverse and uncharted regions of chemical space, which may be further explored in vitro through structure-activity relationship (SAR) studies in the search for more potent inhibitors. Furthermore, these scaffolds were predicted to have fewer off-target interactions than GRL-0617. Lastly, to our knowledge, this work contains the largest ligand-based virtual screen performed against GRL-0617.     

Single-shot profilometry of rough surfaces using hyperspectral interferometry

The combination of white light interferometry with hyperspectral imaging ("hyperspectral interferometry") is a recently proposed technique for single-shot measurement of 3D surface profiles. We consider for the first time its application to speckled wavefronts from optically rough surfaces. The intensity versus wavenumber signal at each pixel provides unambiguous range information despite the speckle-induced random phase shifts. Experimental results with samples undergoing controlled rigid body translation demonstrate a measurement repeatability of 460 nm for a bandwidth of approximately 30 nm. Potential applications include roughness measurement and coordinate measurement machine probes where rapid data acquisition in noncooperative environments is essential.     

Novel Small-Molecule Scaffolds as Candidates against the SARS Coronavirus 2 Main Protease: A Fragment-Guided in Silico Approach

The ongoing pandemic caused by the novel coronavirus has been the greatest global health crisis since the Spanish flu pandemic of 1918. Thus far, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has resulted in over 1 million deaths, and there is no cure or vaccine to date. The recently solved crystal structure of the SARS-CoV-2 main protease has been a major focus for drug-discovery efforts. Here, we present a fragment-guided approach using ZINCPharmer, where 17 active fragments known to bind to the catalytic centre of the SARS-CoV-2 main protease (SARS-CoV-2 M^pro) were used as pharmacophore queries to search the ZINC databases of natural compounds and natural derivatives. This search yielded 134 hits that were then subjected to multiple rounds of in silico analyses, including blind and focused docking against the 3D structure of the main protease. We scrutinised the poses, scores, and protein–ligand interactions of 15 hits and selected 7. The scaffolds of the seven hits were structurally distinct from known inhibitor scaffolds, thus indicating scaffold novelty. Our work presents several novel scaffolds as potential candidates for experimental validation against SARS-CoV-2 M^pro.     

The effect of Zn-acetate molar variation on phase formation and photocatalytic degradation activity of Fe3O4/ZnO core-shell nanocomposite

Abstract

The aim of this research is to investigate the photodegradation of Methylene Blue with Fe₃O₄/ZnO core-shells. Fe₃O₄/ZnO core-shells were synthesized by a simple two-step chemical method (co-precipitation and precipitation) using a molar variation of Zn-acetate precursor. We found that the presence of Fe₂O₃ plays an important role in enhancement of photocatalytic activity due to the existence of higher concentration of surface oxygen vacancies and the suppressing effect of the Fe²⁺ ions on the recombination of photoinduced electron-hole pairs. The core-shell photocatalyst can be easily separated by using a commercial magnet without reduces photocatalytic efficiency within three times of recycling process.