Phytochemical Profile, Antioxidant, Enzyme Inhibition, Acute Toxicity, In Silico Molecular Docking and Dynamic Analysis of Apis Mellifera Propolis as Antidiabetic Supplement.

This study aims to identify the phytochemical profile of Apis mellifera propolis and explore the potential of its anti-diabetic activity through inhibition of α-amylase (α-AE), α-glucosidase(α-GE), as well as novel antidiabetic compounds of propolis. Apis mellifera propolis extract (AMPE) exhibited elevated polyphenol 33.26±0.17 (mg GAE/g) and flavonoid (15.45±0.13 mg RE/g). It also indicated moderate strong antioxidant activity (IC50 793.09±1.94 µg/ml). This study found that AMPE displayed promising α-AE and α-GE inhibition through in vitro study. Based on LC-MS/MS screening, 18 unique AMPE compounds were identified, with majorly belonging to anthraquinone and flavonoid compounds. Furthermore, in silico study determined that 8 compounds of AMPE exhibited strong binding to α-AE that specifically interacted with its catalytic residue of ASP197. Moreover, 2 compounds exhibit potential inhibition of α-GE, by interacting with crucial amino acids of ARG315, ASP352, and ASP69. Finally, we suggested that 2,7-Dihydroxy-1-(p-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene and 3(3-(3,4-Dihydroxybenzyl)-7-hydroxychroman-4-one as novel inhibitors of α-AE and α-GE. Notably, these compounds were initially discovered from Apis mellifera propolis in this study. The molecular dynamic analysis confirmed their stable binding with both enzymes over 100 ns simulations. The in vivo acute toxicity assay reveals AMPE as a practically non-toxic product with an LD50 value of 16,050 mg/kg. Therefore, this propolis may serve as a promising natural product for diabetes mellitus treatment.

Revealing curcumin therapeutic targets on SRC, PPARG, MAPK8 and HSP90 as liver cirrhosis therapy based on comprehensive bioinformatic study.

Cirrhosis naturally progresses through three stages: compensated, decompensated, and late decompensated, which carry an elevated risk of death. Although curcumin's anti-cirrhosis effects have been studied, underlying mechanism in preventing cirrhosis progression and the correlation between curcumin's action with upregulated genes remains insufficiently explored. In this study, we employed network pharmacology approach to construct a drug-target-disease network through bioinformatics and validate the findings with molecular docking and dynamic simulation. The curcumin-targeted liver cirrhosis network encompassed 54 nodes with 282 edges in protein-protein interactions (PPI) network. By utilizing network centrality analysis, we identified eight crucial genes. KEGG enrichment pathway revealed that these crucial genes are involved in pathway of cancer, endocrine resistance, estrogen signaling, chemical carcinogenesis-receptor activation, lipid metabolism, and atherosclerosis. Notably, these eight genes predominantly participate in cancer-related pathways. Further investigation revealed upregulation of four genes and downregulation of four others in hepatocellular carcinoma patients. These upregulated genes-MAPK8, SRC, PPARG, and HSP90AA1-strongly correlated with reduced survival probability in liver hepatocellular carcinoma patients with survival times approximately under 4000 days (∼11 years). Molecular docking and molecular dynamic results exhibited curcumin's superior binding affinities and stability compared to native ligands of MAPK8, SRC, PPARG, and HSP90AA1 within 50 ns simulations. Moreover, MM-GBSA analysis showed stronger binding energy of curcumin to MAPK8, SRC, and HSP90AA1 than native ligand. In conclusion, this study provides valuable insights into curcumin's potential mechanisms in preventing liver cirrhosis progression, specifically in HCC. These findings offer a theoretical basis for further pharmacological research into anti-HCC effect of curcumin.Communicated by Ramaswamy H. Sarma.

Waste acrylonitrile butadiene styrene (ABS) incorporated with polyvinylpyrrolidone (PVP) for potential water filtration membrane.

Acrylonitrile butadiene styrene (ABS) is one of the most common fused-filament feedstocks for 3D printing. The rapid growth of the 3D printing industry has resulted in huge demand for ABS filaments; however, it generates a large amount of waste. This study developed a novel method using waste ABS to fabricate electrospun nanofiber membranes (ENMs) for water filtration. Polyvinylpyrrolidone (PVP) was employed to modify the properties of waste ABS, and the effect of PVP addition in the range of 0-5 wt% was investigated. The results showed that adding PVP increased the viscosity and surface tension but decreased the conductivity of the precursor solution. After electrospinning, PVP could reduce the number of beads, increase the porosity and fiber diameter, and improve the wettability of the fabricated fibers. Moreover, the bilayer of ABS ENMs achieved a high flux value between 2951 and 48 041 L m-2 h-1 and a high rejection rate of 99%. Our study demonstrates a sustainable strategy to convert waste plastics to inexpensive materials for wastewater treatment membranes.

Computational Study of Asian Propolis Compounds as Potential Anti-Type 2 Diabetes Mellitus Agents by Using Inverse Virtual Screening with the DIA-DB Web Server, Tanimoto Similarity Analysis, and Molecular Dynamic Simulation.

Propolis contains a wide range of pharmacological activities because of their various bioactive compounds. The beneficial effect of propolis is interesting for treating type-2 diabetes mellitus (T2DM) owing to dysregulation of multiple metabolic processes. In this study, 275 of 658 Asian propolis compounds were evaluated as potential anti-T2DM agents using the DIA-DB web server towards 18 known anti-diabetes protein targets. More than 20% of all compounds could bind to more than five diabetes targets with high binding affinity (<−9.0 kcal/mol). Filtering with physicochemical and pharmacokinetic properties, including ADMET parameters, 12 compounds were identified as potential anti-T2DM with favorable ADMET properties. Six of those compounds, (2R)-7,4'-dihydroxy-5-methoxy-8-methylflavone; (RR)-(+)-3'-senecioylkhellactone; 2',4',6'-trihydroxy chalcone; alpinetin; pinobanksin-3-O-butyrate; and pinocembrin-5-methyl ether were first reported as anti-T2DM agents. We identified the significant T2DM targets of Asian propolis, namely retinol-binding protein-4 (RBP4) and aldose reductase (AKR1B1) that have important roles in insulin sensitivity and diabetes complication, respectively. Molecular dynamic simulations showed stable interaction of selected propolis compounds in the active site of RBP4 and AKR1B1. These findings suggest that Asian propolis compound may be effective for treatment of T2DM by targeting RBP4 and AKR1B1.

Synthesis of Electrospun PAN/TiO2/Ag Nanofibers Membrane As Potential Air Filtration Media with Photocatalytic Activity.

The PAN/TiO2/Ag nanofibers membrane for air filtration media was successfully synthesized with electrospinning method. The morphology, size, and element percentage of the nanofiber were characterized by a scanning electron microscopy-energy dispersive spectroscopy, while X-ray fluorescence and FTIR were used to observe the chemical composition. The water contact angle and UV-vis absorption were measured for physical properties. Performance for air filtration media was measured by pressure drop, efficiency, and quality factor test. TiO2 and Ag have been successfully deposited in nonuniform 570 nm PAN/TiO2/Ag nanofibers. The nanofiber membrane had hydrophilic surface after TiO2 and Ag addition with a water contact angle of 34.58°. UV-vis data showed the shifting of absorbance and band gap energy of nanofibers membrane to visible light from 3.8 to 1.8 eV. The 60 min spun PAN/TiO2/Ag nanofibers membrane had a 96.9% efficiency of PM2.5, comparable to results reported in previous studies. These properties were suitable to be applied on air filtration media with photocatalytic activity for self-cleaning performance.

Marine-Derived Biowaste Conversion into Bioceramic Membrane Materials: Contrasting of Hydroxyapatite Synthesis Methods.

Marine-derived biowaste increment is enormous, yet could be converted into valuable biomaterial, e.g., hydroxyapatite-based bioceramic. Bioceramic material possesses superiority in terms of thermal, chemical, and mechanical properties. Bioceramic material also has a high level of biocompatibility when projected into biological tissues. Tuning the porosity of bioceramic material could also provide benefits for bioseparation application, i.e., ultrafiltration ceramic membrane filtration for food and dairy separation processes. This work presents the investigation of hydroxyapatite conversion from crab-shells marine-based biowaste, by comparing three different methods, i.e., microwave, coprecipitation, and sol-gel. The dried crab-shells were milled and calcinated as calcium precursor, then synthesized into hydroxyapatite with the addition of phosphates precursors via microwave, coprecipitation, or sol-gel. The compound and elemental analysis, degree of crystallinity, and particle shape were compared. The chemical compounds and elements from three different methods were similar, yet the degree of crystallinity was different. Higher Ca/P ratio offer benefit in producing a bioceramic ultrafiltration membrane, due to low sintering temperature. The hydroxyapatite from coprecipitation and sol-gel methods showed a significant degree of crystallinity compared with that of the microwave route. However, due to the presence of Fe and Sr impurities, the secondary phase of Ca9FeH(PO4)7 was found in the sol-gel method. The secondary phase compound has high absorbance capacity, an advantage for bioceramic ultrafiltration membranes. Furthermore, the sol-gel method could produce a snake-like shape, compared to the oval shape of the coprecipitation route, another benefit to fabricate porous bioceramic for a membrane filter.

In silico investigation of potential inhibitors to main protease and spike protein of SARS-CoV-2 in propolis.

Docking analysis of propolis's natural compound was successfully performed against SARS-CoV-2 main protease (Mpro) and spike protein subunit 2 (S2). Initially, the propolis's protein was screened using chromatography analysis and successfully identified 22 compounds in the propolis. Four compounds were further investigated, i.e., neoblavaisoflavone, methylophiopogonone A, 3'-Methoxydaidzin, and genistin. The binding affinity of 3'-Methoxydaidzin was -7.7 kcal/mol, which is similar to nelfinavir (control), while the others were -7.6 kcal/mol. However, we found the key residue of Glu A:166 in the methylophiopogonone A and genistin, even though the predicted binding energy slightly higher than nelfinavir. In contrast, the predicted binding affinity of neoblavaisoflavone, methylophiopogonone A, 3'-Methoxydaidzin, and genistin against S2 were -8.1, -8.2, -8.3, and -8.3 kcal/mol, respectively, which is far below of the control (pravastatin, -7.3 kcal/mol). Instead of conventional hydrogen bonding, the π bonding influenced the binding affinity against S2. The results reveal that this is the first report about methylophiopogonone A, 3'-Methoxydaidzin, and genistin as candidates for anti-viral agents. Those compounds can then be further explored and used as a parent backbone molecule to develop a new supplementation for preventing SARS-CoV-2 infections during COVID-19 outbreaks.

Enhanced bone regeneration capability of chitosan sponge coated with TiO2 nanoparticles.

Chitosan has been a popular option for tissue engineering, however exhibits limited function for bone regeneration due to its low mechanical robustness and non-osteogenic inductivity. Here we hybridized chitosan with TiO2 nanoparticles to improve its bone regeneration capability. Morphology and crystallographic analysis showed that TiO2 nanoparticles in anatase-type were distributed evenly on the surface of the chitosan sponges. Degradation test showed a significant effect of TiO2 nanoparticles addition in retaining its integrity. Biomineralization assay using simulated body fluid showed apatite formation in sponges surface as denoted by PO4- band observed in FTIR results. qPCR analysis supported chitosan - TiO2 sponges in bone regeneration capability as indicated by DMP1 and OCN gene upregulation in TiO2 treated group. Finally, cytotoxicity analysis supported the fact that TiO2 nanoparticles added sponges were proved to be biocompatible. Results suggest that chitosan-50% TiO2 nanoparticles sponges could be a potential novel scaffold for bone tissue engineering.

Nanochitosan antimicrobial activity against Streptococcus mutans and Candida albicans dual-species biofilms.

OBJECTIVE: Chitosan nanoparticle (nanochitosan) has a broad antimicrobial spectrum against diverse pathogenic microorganisms. However, its effect on dental caries-associated microorganisms, such as Streptococcus mutans and Candida albicans is yet to be explored. These microorganisms are known for causing early childhood caries. Therefore, this study was aimed at investigating nanochitosan inhibition capacity against dual-species biofilms of S. mutans and C. albicans. In this study, nanochitosan antimicrobial activity is reported against mono and dual biofilm species of S. mutans and/or C. albicans at 3 and 18 h incubation time. Nanochitosan inhibition capacity was observed through biofilm mass quantity and cell viability. RESULTS: The present study successfully synthesized nanochitosan with average diameter of approximately 20-30 nm, and also established dual-species biofilms of S. mutans and C. albicans in vitro. With nanochitosan treatment, the cell viability of both microorganisms significantly decreased with the increasing concentration of nanochitosan. There was no significant decrease in biofilm mass both in the dual and single-species biofilms after 3 h of incubation. However, greater inhibition of biofilm was observed at 18 h incubation.