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Volatile compounds from cocoa (Theobroma cacao L.) represent a relatively unexplored source of potential multi-target agents for insulin resistance. This study aimed to evaluate volatile compounds from various cocoa tissues as potential multi-target interventions in insulin resistance using an integrative in silico pharmacology approach. The study involved screening compounds based on drug-likeness, predicted bioactivity, toxicity, and membrane permeability, followed by network pharmacology, gene ontology and functional annotation, molecular docking, and molecular dynamics simulations. In this study, three key target proteins related to glucose regulation, lipid metabolism, and insulin signaling were used. From an initial set of 87 volatile compounds in cocoa leaves, pods, and seeds, 48 unique structures were curated for in silico evaluation. Stepwise screening identified 12 compounds meeting drug-likeness criteria, and four compounds were ultimately selected as the most promising candidates for further structural analysis: methyl decanoate, methyl octanoate, methyl 10-methylundecanoate, and lauric acid. Molecular docking analysis revealed target-dependent ligand-protein interactions, with methyl 10-methylundecanoate showing the most favorable predicted affinity for PTP1B and PPARA, with binding energies of -5.72 and -4.68 kcal/mol, respectively, while lauric acid showed the strongest affinity for HSD11B1, with a binding energy of -4.70 kcal/mol. Further molecular dynamics simulations demonstrated that the predicted protein-ligand complexes maintained structural stability. Overall, these findings suggest that cocoa-derived volatile compounds may serve as promising lead candidates for multi-target interventions in insulin resistance. However, further in vitro, in vivo, and target-specific validation studies are needed to confirm the biological relevance of these computational findings.
Presently, pressing environmental and health concerns associated with conventional polyurethane (PU) production due to the use of toxic isocyanates have driven the demand for alternative solutions. This has led to the development of non-isocyanate PU, which offer a safer and more sustainable approach while maintaining the desirable properties of traditional PU. In light of this, we present the green synthesis of PU via non-isocyanate route, utilizing soybean oil as the raw material. This study aims to evaluate the impact of montmorillonite (MMT) nanofillers on the performance of PU as a coating material. Initially, soybean oil was converted to carbonated resins through epoxidation and carbonation reactions. Non-isocyanate PU was synthesized by reacting the carbonated soybean oil with an amine group. PU-MMT nanocomposite coatings were then prepared by using ultraviolet irradiation method. The resins and nanocomposites were characterized using spectroscopic, thermal, and surface coating analysis. Based on the findings, carbonated soybean oil was successfully obtained and the incorporation of MMT nano-fillers notably enhanced the anti-corrosion performance of the nanocomposite coatings. Overall, this study demonstrates the feasibility of producing PU without the use of isocyanate and highlights the potential of PU/MMT system as and effective coating materials.
In the first phytochemical investigation of specialized metabolites from the stem bark of Alyxia fascicularis, which is used in different traditional medicines, including those of Myanmar and China, five lignans (1-5) and three coumarins (6-8) were isolated by semipreparative HPLC separations and identified mainly by 1D and 2D NMR spectral analysis. The radical scavenging activity of isolated compounds was tested using the DPPH method. Noteworthy, most lignans exhibited antiradical effects comparable to vitamin C and gallic acid. Instead, compounds 1-8 showed no cytotoxic effect on Hela cell line. A possible biosynthetic pathway to enantiomeric 3 and 4 is suggested.
Infectious wounds on the skin surface are easily colonized by bacteria from pyogenic group that manifest as inflammation, such as Pseudomonas aeruginosa. P. aeruginosa is a Gram-negative bacterium and an opportunistic pathogen known for causing invasive state in critically ill and immunocompromised patients. The aim of this study was to detect the 16S rRNA and gyrB genes in P. aeruginosa using polymerase chain reaction (PCR) method. The sample in this study was pus isolate from a 5-year-old boy with leg wounds. The bacteria were isolated on brain heart infusion broth (BHIB) media and identified with molecular identification. Sequencing and BLAST analysis were carried out to determine the similarity of gene identity by comparing sample sequence with other isolate sequences on the Gene Bank. The results of molecular identification showed amplification DNA band of around 934 base pairs (bp) for 16S rRNA and 225 bp for gyrB gene. The BLAST program demonstrated that the sample had 99.89% similarity with P. aeruginosa strain XC4 (accession code ON795960.1) for the 16S rRNA gene. Meanwhile, the gyrB gene exhibited 99.10% similarity with the P. aeruginosa strain PSA-1.2 (accession code KP172300.1).
Infection with a DNA virus called monkeypox virus (MPXV) in humans has been identified in the Congo since 1970. Antiviral drugs are not effective for preventing MPXV infection. MPXV infection cases in Indonesia are very low but MPXV has the potential to become a global pandemic so it is very important to do prevention such as vaccine development. This study aims to construct a B cell epitope-based peptide vaccine candidate in Indonesian MPXV through an in silico approach.The development of the MPXV vaccine can be performed through a computational approach for preliminary studies. In silico-based construction of vaccines using B cell epitopes, antigenicity, allergenicity, docking, and molecular dynamics analysis have been used by researchers and scientists in solving viral infection cases. We recommend Pep A and Pep D as vaccine candidates because they allow recognition by B cells, antigenic peptides, non-allergenic and non-toxin. Peptide vaccine candidate can trigger B-cell activation to produce IgM isotype-specific antibodies through BCR interaction. In summary, the results of this study can be used for an initial study of MPXV vaccine development in Indonesia.
