Understanding hypocholesterolemic activity of soy isoflavones: Completing the puzzle through computational simulations.

The hypocholesterolemic activity of soy isoflavones has been studied, but the exact mechanism underlying the activity remains unclear. This study reveals the proposed mechanism of the cholesterol-lowering effect of soy isoflavones by computational simulations. Daidzin, Glycitin, Genistin, Daidzein, Glycitein, Genistein, Glyceollin I, Glyceollin II, and Glyceollin III were selected to be analyzed their interaction with 3-Hydroxy-3-Methyl-Glutaryl-Coenzyme A Reductase (HMGCR) and Sterol Regulatory Element-Binding Protein 2 (SREBP2) as key factors in cholesterol biosynthesis as well as Proprotein Convertase Subtilisin/Kexin type 9 (PCSK9) as a common target for hypercholesterolemia. Protein-isoflavones interaction was analyzed using AutoDock. According to binding energy calculations, a total of five out of those nine isoflavones, including Glycitin, Genistin, Genistein, Glyceollin II, and Glyceollin III, were favored to be a HMGCR inhibitor but not with SREBP2 and PCSK9. Those isoflavones were then compared with Simvastatin as known inhibitor of HMGCR. Isoflavone with binding energy lower than Simvastatin then directed to molecular dynamics using YASARA and headed into toxicity estimations. Almost all of those isoflavones could bind with HMGCR with better stability than Simvastatin according to molecular dynamics simulations. Toxicity prediction filtered two out of the five isoflavones mentioned earlier as the proper candidate to be an HMGCR inhibitor. Those isoflavones were Genistin and Genistein. In summary, the hypocholesterolemic activity of soy isoflavones may occur by blocking the cholesterol biosynthesis pathway.Communicated by Ramaswamy H. Sarma.

Metabarcoding dataset on the elicitation of Soybean and Mungbean using Ragi Tape as elicitors for enhancing secondary metabolites production.

Ragi Tape (RT) is commonly used as the microbial starter for various Indonesian traditional food. Consist of diverse microbial populations, RT has excellent agents as elicitors to augment the bioactive compounds in Soybean (SB) and Mungbean (MB). Metabarcoding analysis has shown to identify the microbial population involved in elicitation using RT. Inoculated RT from SB and MB were collected to extract the microbial DNA for the post-elicitation group. In comparison, DNA extraction from powdered RT was conducted as a pre-elicitation group. The total DNA were then sequenced by using the MiSeq Illumina platform with 16S rDNA gene region V3-V4 and 18S rDNA gene region V4 as a biomarker for bacterial and fungal identification, correspondingly. The obtained raw-data sequences were then analyzed using QIIME2 pipeline. According to the number of the acquired sequences, the 18S sequencing yielded more DNA strands than the 16S sequencing. However, the number of assigned OTUs was higher in 16S sequences than 18S sequences. From the perspective of the sample, RT has larger distinctive taxa, which were not identified in other samples. This metagenome data will provide fundamental information on RT employment in the elicitation process and further understanding of elicitation mechanisms using RT as biotic elicitors. The data is available at the BioProject database under the NCBI domain with accession no. PRJNA767401.

Cobalt (II)-Mediated Molecularly Imprinted Polymer as a Monolithic Stationary Phase for Separation of Racemic Citronellal by Liquid Chromatography.

A metal-mediated molecularly imprinted polymer (MMIP) monolithic column was prepared as the stationary phase for high-performance liquid chromatography (HPLC) and applied to the enantiomeric separation of rac-citronellal. MMIP column was prepared through in situ copolymerizations with the ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate/[BMIM][BF4] as the primary pore-forming agent and cobalt(II) acetate as the metal pivot. Interactions between polymer components in the synthesized monolith were assessed by FTIR to identify the functional groups. The monolith morphology was characterized with SEM, and the template removal was detected by UV Spectrophotometry at 253 nm. In this study, (R)-(+)-citronellal was used as a template, whereas 4-vinylpyridine (4-VP) was employed as the functional monomer with two monomer crosslinkers, trimethylolpropane trimethacrylate (TRIM), and ethylene glycol dimethacrylate (EDMA). The ternary mixture of porogenic solvent consisted of [BMIM][BF4], dimethylformamide (DMF), and dimethyl sulfoxide (DMSO) with the applied ratio of 1 : 1:1 (v/v) and 10 : 1:5 (v/v) for the preparation of MMIP using TRIM and EDMA crosslinkers, respectively. Co(II) ion was added to the porogenic solvent before being mixed with the functional monomer and the crosslinker mixtures. Separating the rac-citronellal was achieved on the synthesized MMIP, showing better selectivity than the monolithic metal-mediated nonimprinted polymer (MNIP), nonimprinted polymer (NIP), and molecularly imprinted polymer (MIP).

Molecular Docking Compounds of Cinnamaldehyde Derivatives as Anticancer Agents.

OBJECTIVE: Cinnamaldehyde (CM) has a molecular structure with the main reaction center of an aromatic ring which the bioactivity can be modified as an anticancer agent by substituting the groups in the ortho (o), meta (m), and para (p) position. The present study aimed to investigate the correlation of the cluster region that was substituted in CM on its activity for various anticancer receptors. METHODS: The receptor types used in the test were 5FL6, 1HOV, 4GY7, 5EAM, 4XCU, 4EL9, and 4PQW. The suitability of the hydroxy (OH) and methoxy (OMe) groups, which were substituted, was studied based on the value of Ki, their interactions with metal cofactors, and the type of amino acid residues that function as cancer receptor inhibitors. The docking was conducted using AutoDock 4. RESULTS: The study results showed that all derivative compounds (o, m, and p) -OH and -OMe CM commonly had better anticancer activities than CM. o-OH CM has the best activity against receptors 5FL6, 1HOV, 4GY7, 5EAM, and 4XCU, and m-OMe CM has better activity against the 4EL9 receptors when compared with other CM derivatives. CONCLUSION: Based on this study, the compound derived from CM, i.e. OHC, tends to show the best anticancer activity.
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Pterygota alata (Roxb.) R.Br. Bark Fraction Induced Intrinsic Apoptotic Pathway in 4T1 Cells by Decreasing Bcl-2 and Inducing Bax Expression.

BACKGROUND AND OBJECTIVE: Pterygota alata (Roxb.) R.Br. bark extract has been studied to have cytotoxic activity on 4T1 cells. This study was conducted to determine the cytotoxic activity of several fractions of Pterygota alata (Roxb.) R.Br. bark against 4T1 breast cancer cells and to investigate the most active fractions on Bcl-2 and Bax expressions. MATERIALS AND METHODS: The bark of Pterygota alata (Roxb.) R.Br. was extracted using 80% methanol and was fractionated into fractions of n-hexane, chloroform, ethyl acetate, n-butanol and insoluble n-butanol with liquid-liquid partition. Cytotoxic tests were performed using the MTT method and expressions of Bax and Bcl-2 on 4T1 breast cancer cells were detected with immunocytochemical staining. Identification of compounds in the most active fraction using GC-MS. RESULTS: The results showed that the most active fraction was the insoluble fraction of n-butanol (IFB) with an IC50 of 15.14 µg mL-1. IFB also decreases the expression of Bcl-2 and increases the expression of Bax. CONCLUSION: It can be concluded that Pterygota alata (Roxb.) R.Br. bark has the potential to be developed for medical use, especially for breast cancer therapy.

Profiling study of the major and minor components of kaffir lime oil (Citrus hystrix DC.) in the fractional distillation process.

INTRODUCTION: Essential oil is consisting of complex component. It is divided into major and minor component. Therefore, this study aims to examine the distribution of major and minor components on Kaffir lime oil by using fractional distillation. Fractional distillation and distributional analysis of components within fractions have been performed on kaffir lime oil (Citrus hystrix DC.). METHODS: Fractional distillation was performed by using PiloDist 104-VTU, column length of 2 m (number of plate 120), the system pressure was set on 5 and 10 mBar, while the reflux ratio varied on 10/10, 20/10 and 60/10, and the chemical composition analysis was done by using GC-MS. Chemical composition of the distillated lime oil consisted of mix-twigs and leaves that composed of 20 compounds, with five main components ß-citronellal (46.40%), L-linalool (13.11%), ß-citronellol (11.03%), citronelyl acetate (6.76%) and sabinen (5.91%). RESULTS: The optimum conditions for fractional distillation were obtained at 5 mBar pressure with reflux ratio of 10/10. Components of ß -citronellal and L-linalool were distributed in the fraction-1 to fraction 9, hydrocarbon monoterpenes components were distributed only on the fraction-1 to fraction 4, while the oxygenated monoterpenes components dominated the fraction-5 to fraction-9. CONCLUSION: The highest level of ß-citronellal was 84.86% (fraction-7), L-linalool 20.13% (fraction-5), sabinen 19.83% (fraction-1), and the component level of 4-terpeneol, ß-citronellol and sitronelyl acetate respectively 7.16%; 12.27%; 5.22% (fraction-9).

Electrical capacitance volume tomography: design and applications.

This article reports recent advances and progress in the field of electrical capacitance volume tomography (ECVT). ECVT, developed from the two-dimensional electrical capacitance tomography (ECT), is a promising non-intrusive imaging technology that can provide real-time three-dimensional images of the sensing domain. Images are reconstructed from capacitance measurements acquired by electrodes placed on the outside boundary of the testing vessel. In this article, a review of progress on capacitance sensor design and applications to multi-phase flows is presented. The sensor shape, electrode configuration, and the number of electrodes that comprise three key elements of three-dimensional capacitance sensors are illustrated. The article also highlights applications of ECVT sensors on vessels of various sizes from 1 to 60 inches with complex geometries. Case studies are used to show the capability and validity of ECVT. The studies provide qualitative and quantitative real-time three-dimensional information of the measuring domain under study. Advantages of ECVT render it a favorable tool to be utilized for industrial applications and fundamental multi-phase flow research.