Strictinin: A Key Ingredient of Tea.

Strictinin is a relatively tiny ellagitannin, which is found in many plants as a minor constituent. Catechins are known as the major constituents in the young leaves of most tea plants, while strictinin was found as a major constituent in the Pu'er tea plant. In some Pu'er tea varieties, strictinin was identified as the most abundant phenolic compound rather than catechins. In the past decade, strictinin was demonstrated to possess several functional activities, including antiviral, antibacterial, anti-obesity, laxative, anticaries, anti-allergic, antipsoriatic, antihyperuricemia, antidiabetic, and anticancer effects. These functional activities were in accordance with the therapeutic effects empirically perceived for Pu'er tea. Evidently, strictinin is the key ingredient in Pu'er tea that acts as a herbal medicine. In functionally-based applications, an instant powder of Pu'er tea infusion was formulated as an active raw material to be supplemented in food, cosmetics, and beverages; a new type of tea named Bitter Citrus Tzen Tea was developed by combining three teas empirically consumed to expel the cold, and new edible oral care products were designed for caries prevention by supplementation with Pu'er tea extract. More functional activities and practical applications of strictinin are scientifically anticipated in follow-up research.

Markers of Chemical and Microbiological Contamination of the Air in the Sport Centers.

This study aimed to assess the markers of chemical and microbiological contamination of the air at sport centers (e.g., the fitness center in Poland) including the determination of particulate matter, CO2, formaldehyde (DustTrak™ DRX Aerosol Monitor; Multi-functional Air Quality Detector), volatile organic compound (VOC) concentration (headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry), the number of microorganisms in the air (culture methods), and microbial biodiversity (high-throughput sequencing on the Illumina platform). Additionally the number of microorganisms and the presence of SARS-CoV-2 (PCR) on the surfaces was determined. Total particle concentration varied between 0.0445 mg m-3 and 0.0841 mg m-3 with the dominance (99.65-99.99%) of the PM2.5 fraction. The CO2 concentration ranged from 800 ppm to 2198 ppm, while the formaldehyde concentration was from 0.005 mg/m3 to 0.049 mg m-3. A total of 84 VOCs were identified in the air collected from the gym. Phenol, D-limonene, toluene, and 2-ethyl-1-hexanol dominated in the air at the tested facilities. The average daily number of bacteria was 7.17 × 102 CFU m-3-1.68 × 103 CFU m-3, while the number of fungi was 3.03 × 103 CFU m-3-7.34 × 103 CFU m-3. In total, 422 genera of bacteria and 408 genera of fungi representing 21 and 11 phyla, respectively, were detected in the gym. The most abundant bacteria and fungi (>1%) that belonged to the second and third groups of health hazards were: Escherichia-Shigella, Corynebacterium, Bacillus, Staphylococcus, Cladosporium, Aspergillus, and Penicillium. In addition, other species that may be allergenic (Epicoccum) or infectious (Acinetobacter, Sphingomonas, Sporobolomyces) were present in the air. Moreover, the SARS-CoV-2 virus was detected on surfaces in the gym. The monitoring proposal for the assessment of the air quality at a sport center includes the following markers: total particle concentration with the PM2.5 fraction, CO2 concentration, VOCs (phenol, toluene, and 2-ethyl-1-hexanol), and the number of bacteria and fungi.

Biodegradation of COVID19 antibiotic; azithromycin and its impact on soil microbial community in the presence of phenolic waste and with temperature variation.

The increase in using antibiotics, especially Azithromycin have increased steadily since the beginning of COVID19 pandemic. This increase has led to its presence in water systems which consequently led to its presence upon using this water for irrigation. The aim of the present work is to study the impact of irrigation using Azithromycin containing water on soil microbial community and its catabolic activity in the presence of phenolic wastes as compost. Wild berry, red grapes, pomegranate, and spent tea waste were added to soil and the degradation was monitored after 5 and 7 days at ambient and high temperatures. The results obtained show that at 30 °C, soil microbial community collectively was able to degrade Azithromycin, while at 40 °C, addition of spent tea as compost was needed to reach higher degradation. To ensure that the degradation was biotic and depended on degradation by indigenous microflora, a 25 kGy irradiation dose was used to kill the microorganisms in the soil and this was used as negative control. The residual antibiotic was assayed using UV spectroscopy and High Performance Liquid Chromatography (HPLC). Indication of Azithromycin presence was studied using Fourier Transform Infrared Spectroscopy (FTIR) peaks and the same pattern was obtained using the 3 used detection methods, the ability to assign the peaks even in the presence of soil and not to have any overlaps, gives the chance to study this result in depth to prepare IR based sensor for quick sensing of antibiotic in environmental samples.

The Effect of the Plant Stabilisation Method on the Composition and Antioxidant Properties of Elderflower (Sambucus nigra L.) Extract.

Elderflower extracts are known to be a source of valuable substances that show a wide spectrum of biological activity, including antibacterial and antiviral properties, which demonstrate a degree of effectiveness against SARS CoV-2. In this work, the influence of fresh inflorescence stabilisation methods (freezing, air drying, and lyophilisation) and extraction parameters on the composition and antioxidant properties of the extracts were studied. Wild elderflower plants growing in the Malopolska Region of Poland were studied. Antioxidant activities were evaluated by 2,2-diphenyl-1-picrylhydrazyl free radical-scavenging ability and ferric-reducing antioxidant power assays. The total phenolic content was determined using the Folin-Ciocalteu method and the phytochemical profile of the extracts was analysed using HPLC. The obtained results showed that the best method for the stabilisation of elderflower was lyophilisation, and the determined optimal maceration parameters were 60% methanol as a solvent and a process time of 1-2 days.

Substantial decrease in SARS-CoV-2 RNA after fixation of cadavers intended for anatomical dissection.

With the onset of the COVID-19 pandemic, a problem arose with classic body donation programmes for obtaining cadavers for anatomical dissections, science and research. The question has emerged whether bodies of individuals who died of COVID-19 or were infected by SARS-CoV-2 could be admitted to Departments of Anatomy. To determine the risk of SARS-CoV-2 transmission to employees or students, the presence and stability of SARS-CoV-2 RNA in cadavers after fixation agents' application and subsequent post-fixation baths over time were examined. The presence of viral RNA in swabs from selected tissues was assessed by the standardized routine RNA isolation protocol and subsequent real-time PCR analysis. To support the results obtained from the tissue swabs, samples of RNA were exposed in vitro to short and long-term exposure to the components of the injection and fixation solutions used for the bodies' conservation. Substantial removal of SARS-CoV-2 RNA was observed in post-mortem tissue following perfusion with 3.5% phenol, 2.2% formaldehyde, 11.8% glycerol and 55% ethanol, and subsequent post-fixation in an ethanol bath. In vitro experiments showed significant effects of formaldehyde on SARS-CoV-2 RNA, while phenol and ethanol showed only negligible effects. We conclude that cadavers subjected to fixation protocols as described here should not pose a considerable risk of SARS-CoV-2 infection while being handled by students and staff and are, therefore, suitable for routine anatomical dissections and teaching.

Calix[6]arene functionalized lanthanide metal-organic frameworks with boosted performance in identifying an anti-epidemic pharmaceutical.

A novel composite was fabricated by hybridizing terbium 1,3,5-benzenetricarboxylic MOF (TB-MOF) with Cx[6]. The obtained composite TB-Cx[6] possessed long-term stability and dispersion stability and was used for on-site analysis of the anti-COVID-19 disinfection product Prednis via a combing remote sampling technique.

Comparative Study of Novel Methods for Olive Leaf Phenolic Compound Extraction Using NADES as Solvents.

Natural deep eutectic solvents (NADES) composed of choline chloride with maltose (CMA), glycerol (CGL), citric (CCA) and lactic acid (CLA) combined with microwave (MAE), ultrasound (UAE), homogenate (HAE) and high hydrostatic pressure (HHPAE)-assisted extraction methods were applied to recover and compare olive leaf phenolic compounds. The resultant extracts were evaluated for their total phenol content (TPC), phenolic profile and antioxidant activity and compared with those of water and ethanol:water 70% v/v extracts. HAE was proven to be the most efficient method for the recovery of olive leaf phenolic compounds. The highest TPC (55.12 ± 1.08 mg GAE/g d.w.) was found in CCA extracts after HAE at 60 °C and 12,000 rpm, and the maximum antioxidant activity (3.32 ± 0.39 g d.w./g DPPH) was found in CGL extracts after UAE at 60 °C for 30 min. The TPCs of ethanol extracts were found to be higher than those of NADES extracts in most cases. The predominant phenolic compounds in the extracts were oleuropein, hydrohytyrosol and rutin.

Screening and evaluation of cytotoxicity and antiviral effects of secondary metabolites from water extracts of Bersama abyssinica against SARS-CoV-2 Delta.

BACKGROUND: Bersama abyssinica is a common herb in Africa, with diverse medical uses in different areas. The plant is well-known in Tanzania for treating respiratory disorders such as TB, tonsillitis, bronchitis, and asthma, and it has lately been utilized to treat COVID-19 symptoms. Water extract of leaf and stem bark has been registered as an herbal medication known as 'Coviba Dawa' in Tanzania for the relief of bacterial respiratory infections. The extracts, however, have not been scientifically tested for their anti-viral activities. The aim of this work was to test for the cytotoxicity and antiviral effects of bioactive ingredients from B. abyssinica extracts against the Delta variant of the SARS-CoV-2 coronavirus. METHODS: B. abyssinica leaves and stem bark were dried under shade in room temperature and then pulverized to obtain small pieces before soaking into different solvents. One hundred grams of each, leaves and stem bark, were extracted in petroleum ether, dichloromethane, ethyl acetate and methanol. Water extract was obtained by decoction of stem bark and leaves into water. Phenols, flavonoids, tannins, and antioxidants were confirmed as components of the extracts. Analysis of polar extracts of bark stem bark and leaves was done. Antiviral screening and cytotoxicity experiments were conducted in a Biosafety Level 3 (BSL-3) Laboratory facility according to International Standard Operating Procedures (SOPs). RESULTS: By the use of LC-MS/MS analysis, this study confirmed the existence of four phenolic compounds in B. abyssinica water extract; 2,4-di-tert-butylphenol, 4-formyl-2-methoxyphenyl propionate, 7,8-Dihydroxy-4-methylcoumarin, and 2,3, 6-trimethoxyflavone with antioxidant activity. This study showed that, while the water extracts of B. abyssinica had significant antiviral activity against SARS Cov2 virus, it showed no cytotoxicity effect on Vero E6 cells. In particular, the water extract (Coviba dawa) showed 75% while ethylacetate fraction of B. abyssinica leaves showed a 50% in vitro viral inhibition, indicating that these substances may be useful for the development of future anti-viral agents. CONCLUSION: We therefore recommend isolation of compounds for further profiling and development with a broader concentration range. We further recommend studies that determine the antiviral activity of extracts of B.abyssinica on other viral pathogens of clinical concern.

Antioxidant Capacity of Herzegovinian Wildflowers Evaluated by UV-VIS and Cyclic Voltammetry Analysis.

Considering the vast cultural and traditional heritage of the use of aromatic herbs and wildflowers for the treatment of light medical conditions in the Balkans, a comparison of the antioxidant capacity of wildflowers extracts from Herzegovina was studied using both cyclic voltammetry and spectrophotometry. The cyclic voltammograms taken in the potential range between 0 V and 800 mV and scan rate of 100 mV s-1 were used for the quantification of the electrochemical properties of polyphenols present in four aqueous plant extracts. Antioxidant capacity expressed as mmoL of gallic acid equivalents per gram of dried weight of the sample (mmoL GAE g-1 dw) was deduced from the area below the major anodic peaks (Q400 pH 6.0, Q500 pH 4.7, Q600 pH 3.6). The results of electrochemical measurements suggest that the major contributors of antioxidant properties of examined plants are polyphenolic compounds that contain ortho-dihydroxy-phenol or gallate groups. Using Ferric reducing-antioxidant power (FRAP) and 2,2'-azino-bis spectrophotometric methods (3-ethylbenzthiazoline-6-sulphonic acid) radical cation-scavenging activity (ABTS) additionally determined antioxidant capacity. The FRAP results ranged from 2.9702-9.9418 mmoL Fe/g dw, while the results for ABTS assays expressed as Trolox equivalents (TE) ranged from 14.1842-42.6217 mmoL TE/g dw. The Folin-Ciocalteu procedure was applied to determine the total phenolics content (TP). The TP content expressed as Gallic acid equivalents (GAE) ranged from 6.0343-9.472 mmoL GAE/g dw. The measurements of total flavonoid (TF) and total condensed tannin (TT) contents were also performed to obtain a broader polyphenolic profile of tested plant materials. Origanum vulgare L. scored the highest on each test, with the exception of TT content, followed by the Mentha × piperita L., Artemisia annua L., and Artemisia absinthium L., respectively. The highest TT content, expressed as mg of (-)catechin equivalents per gram of dried weight of sample (mg CE/g dw), was achieved with A. absinthium extract (119.230 mg CE/g dw) followed by O. vulgare (90.384 mg CE/g dw), A. annua (86.538 mg CE/g dw) and M. piperita (69.231 mg CE/g dw), respectively. In addition, a very good correlation between electrochemical and spectroscopic methods was achieved.

Actional Mechanisms of Active Ingredients in Functional Food Adlay for Human Health.

Medicinal and food homologous adlay (Coix lachryma-jobi L. var. ma-yuen Stapf) plays an important role in natural products promoting human health. We demonstrated the systematic actional mechanism of functional ingredients in adlay to promote human health, based on the PubMed, CNKI, Google, and ISI Web of Science databases from 1988 to 2022. Adlay and its extracts are rich in 30 ingredients with more than 20 health effects based on human and animal or cell cultures: they are anti-cancer, anti-inflammation, anti-obesity, liver protective, anti-virus, gastroprotective, cardiovascular protective, anti-hypertension, heart disease preventive, melanogenesis inhibiting, anti-allergy, endocrine regulating, anti-diabetes, anti-cachexia, osteoporosis preventive, analgesic, neuroprotecting, suitable for the treatment of gout arthritis, life extending, anti-fungi, and detoxifying effects. Function components with anti-oxidants are rich in adlay. These results support the notion that adlay seeds may be one of the best functional foods and further reveal the action mechanism of six major functional ingredients (oils, polysaccharides, phenols, phytosterols, coixol, and resistant starch) for combating diseases. This review paper not only reveals the action mechanisms of adding adlay to the diet to overcome 17 human diseases, but also provides a scientific basis for the development of functional foods and drugs for the treatment of human diseases.

Spectro-electrochemical, fluorometric and biothermodynamic evaluation of pharmacologically active morpholine scaffold single crystal ligand and its metal(II) complexes: A comparative study on in-vitro and in-silico screening towards DNA/BSA/SARS-CoV-19.

A novel series of metal(II) complexes (1-5) [MII(L)2]{Where M = Cu (1), Co (2), Mn (3), Ni (4) and Zn (5)} constructed from 2-(4-morpholinobenzylideneamino)phenol Schiff base ligand (HL) in a 1:2 M ratio and the spectral and analytical results put forward square planar geometry. Spectro-electrochemical, hydrodynamic, gel electrophoresis, and DNA binding/cleavage results for all the compounds demonstrate that complex (1) had excellent DNA binding/cleavage properties compared to other compounds. The observation also suggests that test compounds could intercalate with DNA, and the biothermodynamic property more strongly supports the stabilizing of the double helix DNA with the complexes. BSA binding constant results show that complex (1) exposes the best binding property via a static mode, which is further confirmed by FRET calculations. The DFT calculations and docking results for all compounds towards DNA, BSA and SARS-CoV-19 main protease (3CLPro), reveal the binding energies were in the range of -7.8 to -9.4, -6.6 to -10.2 and - 6.1 - -8.2 kcal/mol for all test compounds respectively. In this case, complexes showed favorable binding energies compared to free ligand, which stimulates further studies aimed at validating the predicted activity as well as contributing to tackling the current and future viral pandemics. The in-vitro antioxidant, antimicrobial, and anticancer results for all compounds revealed that copper complex (1) has better activity compared to others. This might result in an effective anticancer drug for future research, which is especially promising since the observed experimental results for all cases were in close agreement with the theoretical calculations.

The resiliency of elective total shoulder arthroplasty case volumes in the United States during the COVID-19 pandemic: a nationwide temporal trends analysis.

BACKGROUND: Total shoulder arthroplasty (TSA) is one of the fastest growing procedures in terms of volume performed in hospitals in the United States. In 2020, elective surgery was suspended nationwide as a result of the SARS-CoV-2 (COVID-19) pandemic, and the use trends in the wake of the pandemic have yet to be evaluated substantially. Nationwide case volume reduction for TSA is unknown; therefore, the aim of this study is to compare patient demographics, complications, and temporal trends in case volume of elective TSA in the calendar year 2019 (prepandemic) to 2020 in the United States. METHODS: Using a multicenter, nationwide representative sample from 2019 to 2020, a retrospective query was conducted for all patients undergoing elective TSA. Patients undergoing surgery pre-COVID (2019 and 2020 Q1) were compared to those during COVID (2020 Q2-Q4). Temporal trends in case volumes were compared between time frames. TSA use, patient demographics, complications, and length of stay were compared between years. Linear regression was used to evaluate for changes in the case volume over the study period. A statistical significance threshold of P <.05 was used. RESULTS: In total, 9667 patients underwent elective TSA in 2019 (n = 5342) and 2020 (n = 4325). The proportion of patients who underwent outpatient TSA in 2020 was significantly greater than the year prior (20.6% vs. 13.9%; P < .001). Overall, elective TSA case volume declined by 19.0% from 2019 to 2020. There was no significant difference in the volume of cases in 2019 Q1 (n = 1401) through 2020 Q1 (n = 1296) (P = .216). However, elective TSA volumes declined by 54.6% in 2020 Q2. Elective TSA case volumes recovered to prepandemic baseline in 2020 Q3 and 2020 Q4. The average length of stay was comparable in 2020 vs. 2019 (1.29 vs. 1.32 days; P = .371), with the proportion of same-day discharge increasing per quarter from 2019 to 2020 (from 11.8% to 26.8% of annual cases). There was no significant difference in the total complication rates in 2019 (4.6%) vs. 2020 (4.9%) (P = .441). CONCLUSION: Using a nationwide sample, elective TSA precipitously declined during the second quarter of 2020. Patient demographics of those undergoing elective TSA in 2020 were similar in comorbidity burden. A large proportion of surgeries were transitioned to the outpatient setting, with rates of same-day discharge doubling over the study period despite no change in overall complication rates.

Bioactive prenylated phenolic compounds from the aerial parts of Glycyrrhiza uralensis.

In this work, a bioassay-guided fractionation strategy was used to isolate 26 phenolic compounds from the ethyl acetate partition of an ethanol extract of the aerial parts of Glycyrrhiza uralensis Fisch. ex DC. Among them, 8 prenylated phenolic compounds (glycyuralins Q-X) were described for the first time. The two enantiomers of glycyuralin Q were purified and their absolute configurations were established by ECD spectral calculations. (1″R, 2″S)-glycyuralin Q and (1″S, 2″R)-glycyuralin Q showed significant inhibitory activities against SARS-CoV-2 virus proteases 3CLpro with IC50 values of 1.5 ± 1.0 and 4.0 ± 0.3 µM, and PLpro with IC50 values of 2.4 ± 0.2 and 1.9 ± 0.1 µM, respectively. Four compounds showed potent cytotoxic activities against A549, Huh-7, and HepG2 human cancer cells with IC50 values ranging from 0.5 to 2.5 µM.

Enzyme-assisted extraction of anthocyanins and other phenolic compounds from blackcurrant (Ribes nigrum L.) press cake: From processing to bioactivities.

The effects of commercial enzymes (pectinases, cellulases, beta-1-3-glucanases, and pectin lyases) on the recovery of anthocyanins and polyphenols from blackcurrant press cake were studied considering two solid:solvent ratios (1:10 and 1:4 w/v). ß-glucanase enabled the recovery of the highest total phenolic content - 1142 mg/100 g, and the extraction of anthocyanins was similar using all enzymes (∼400 mg/100 g). The use of cellulases and pectinases enhanced the extraction of antioxidants (DPPH - 1080 mg/100 g; CUPRAC - 3697 mg/100 g). The freeze-dried extracts presented antioxidant potential (CUPRAC, DPPH), which was associated with their biological effects in different systems: antiviral activity against both non-enveloped viruses (enterovirus coxsackievirus A-9) and enveloped coronaviruses (HCoV-OC43), and cytotoxicity towards cancer cells (A549 and HCT8). No cytotoxic effects on normal human lung fibroblast (IMR90) were observed, and no anti-inflammatory activity was detected in lipopolysaccharides-treated murine immortalised microglial cells.

The Antioxidant, Anti-Platelet and Anti-Coagulant Properties of Phenolic Compounds, Associated with Modulation of Hemostasis and Cardiovascular Disease, and Their Possible Effect on COVID-19.

Patients affected by coronavirus disease 2019 (COVID-19) demonstrate a range of hemostasis dysfunctions, such as coagulation dysfunction and changes in blood platelet function, this being a major cause of death. These complications may also be associated with oxidative stress. Recently, various papers, including some reviews, have suggested that the use of dietary bioactive compounds, including phenolic compounds, may play a significant role in the treatment of COVID-19. However, while some phenolic compounds, such as curcumin, resveratrol, myricetin and scutellarian, have been found to have antiviral effects against COVID-19, recommendations regarding the use of such compounds to prevent or reduce the risk of CVDs during COVID-19 infection remain tentative. The present mini-review examines the antioxidant, anti-platelet and anticoagulant and antiviral activities of selected phenolic compounds and the possible implications for their use in treating CVDs associated with COVID-19. This review also examines whether these phenolic compounds can be promising agents in the modulation of hemostasis and CVDs during COVID-19. While their properties have been well documented in various in vitro and in vivo studies, particularly their positive role in the prophylaxis and treatment of CVDs, less is known regarding their prophylactic potential against CVDs during COVID-19, and no credible evidence exists for their efficiency in humans or animals. In such cases, no in vitro or in vivo studies are available. Therefore, it cannot be unequivocally stated whether treatment with these phenolic compounds offers benefits against CVDs in patients with COVID-19.

In Vitro Bioaccessibility of Bioactive Compounds from Rosehip-Enriched Corn Extrudates.

The rosehip (Rosa canina L.) fruit has gained researchers' attention due to its rich chemical composition in vitamin C, phenols, carotenoids, and high antioxidant activity; meanwhile, polymers such as pea protein are generally recognized as exhibiting a protection role against the extrusion process. Corn snacks extrudates obtained by replacing corn flour with 10% R. canina powder (R) and 10% R. canina with pea protein (RPP) were evaluated for the physicochemical, textural, optical, and nutritional characteristics. A sample manufactured without R. canina powder was used as a control. Hardness, crispiness, chewiness, and solubility index (WSI) of the final extrudates were improved by addition of R. canina and pea protein powder (PP); meanwhile, b* (yellow/blue coordinate), C (chroma), and h* (tone) optical parameters were significantly different from the control sample (p < 0.05). Extrusion highlighted a negative impact on total phenols, carotenoids, vitamin C, and antioxidant activity extrudates, while PP exhibited a good protection against the extrusion process. In vitro digestion increased the bioaccessibility of vitamin C, folate, antioxidant activity, total phenols, and total carotenoids mainly on RPP extrudates.

In silico molecular docking for assessing anti-fungal competency of hydroxychavicol, a phenolic compound of betel leaf (Piper betle L.) against COVID-19 associated maiming mycotic infections.

OBJECTIVE: To investigate the inhibitory nature of hydroxychavicol against the COVID-19 associated mycotic infections, the present in silico study was performed in hydroxychavicol with the target Lanosterol 14 alpha demethylase and its competency was compared with four approved anti-fungal drugs. SIGNIFICANCE: The corona virus pandemic has drawn stark lines between rich nations and poor, and the occurrence of COVID-19 associated mycotic infections, mucormycosis epidemic stands as the latest manifestation. The increase in resistance in known fungal pathogens to the available anti-fungal drugs and side effects are the important demands that forced to search anti-fungal compounds from medicinal plants as therapeutic alternatives. During the fishing expedition, Piper betle L., gets tremendous attention for its rich source of medicinally important compounds. Among them, hydroxychavicol has the enormous supportive records against microbial growth. METHODS: Hydroxychavicol and the chosen drugs were retrieved from the Pubchem database and subjected to ADME analysis. The structure of the target of the chosen COVID-19 associated fungal pathogens was retrieved from PDB and unavailable protein structures were modeled using the Swiss Model and validated. Virtual screening (PyRx version 0.8) was performed and the interactions were visualized using BIOVIA Discovery Studio. RESULTS: ADME screening of hydroxychavicol was found to have clear reciprocity with the drug-likeliness nature and the subsequent molecular docking study revealed its good binding affinity toward the target protein suggesting its inhibitory nature. CONCLUSION: This study offers the possibility of making use of the suppressive nature of hydroxychavicol in the treatment of mycotic infections either exclusively/in synergistic approach.

Molecular Docking and Dynamics Simulation of Natural Phenolic Compounds with GSK-3ß: A Putative Target to Combat Mortality in Patients with COVID-19.

OBJECTIVE: In this study, molecular docking analysis was performed to evaluate the binding affinity of 52 plant-based phenolics with the GSK-3ß active sites. Moreover, Molecular Dynamics (MD) simulation was conducted to investigate the stability of interactions between the topranked phenolics and residues within the GSK-3ß active sites. METHODS: Molecular docking and MD simulations were performed using AutoDock and Discovery Studio Client software, respectively. Thereafter, pharmacokinetic and toxicological properties of top inhibitors were predicted using bioinformatics web tools. This study aimed to identify the most effective amino acids involved in the inhibition of GSK-3ß based on the most stabilizing interactions between the residues and compounds, and also by considering the degree centrality in the ligand- amino acid interaction network for GSK-3ß. RESULTS: It was observed that procyanidin and amentoflavone could bind to the GSK-3ß active sites at the picomolar (pM) scale as well as the binding affinity of ΔG binding < -13 kcal/mol, while the inhibition constant for theaflavin 3'-gallate, procyanidin B4, and rutin was calculated at the nanomolar (nM) scale, suggesting that these phenolic compounds can be considered as potential effective GSK-3ß inhibitors. Furthermore, Val70, Ala83, Val135, and Tyr134 were found to be the most important amino acids involved in the inhibition of GSK-3ß. CONCLUSION: The results of the current study may be useful in the prevention of several human disorders, including COVID-19, cancers, Alzheimer's disease, diabetes mellitus, and cardiovascular diseases. However, wet-lab experiments need to be performed in the future.

PAMAM-calix-dendrimers: Synthesis and Thiacalixarene Conformation Effect on DNA Binding.

A convenient method for the synthesis of the first generation PAMAM dendrimers based on the thiacalix[4]arene has been developed for the first time. Three new PAMAM-calix-dendrimers with the macrocyclic core in cone, partial cone, and 1,3-alternate conformations were obtained with high yields. The interaction of the obtained compounds with salmon sperm DNA resulted in the formation of the associates of the size up to 200 nm, as shown by the UV-Vis spectroscopy, DLS, and TEM. It was demonstrated by the CD method that the structure of the DNA did not undergo significant changes upon binding. The PAMAM-calix-dendrimer based on the macrocycle in cone conformation stabilized DNA and prevented its degradation.

Bisphenol A (BPA) Leading to Obesity and Cardiovascular Complications: A Compilation of Current In Vivo Study.

BPA is one of the most common endocrine disruptors that is widely being manufactured daily nationwide. Although scientific evidence supports claims of negative effects of BPA on humans, there is also evidence suggesting that a low level of BPA is safe. However, numerous in vivo trials contraindicate with this claim and there is a high possibility of BPA exposure could lead to obesity. It has been speculated that this does not stop with the exposed subjects only, but may also cause transgenerational effects. Direct disruption of endocrine regulation, neuroimmune and signaling pathways, as well as gut microbiata, has been identified to be interrupted by BPA exposure, leading to overweight or obesity. In these instances, cardiovascular complications are one of the primary notable clinical signs. In regard to this claim, this review paper discusses the role of BPA on obesity in the perspective of endocrine disruptions and possible cardiovascular complications that may arise due to BPA. Thus, the aim of this review is to outline the changes in gut microbiota and neuroimmune or signaling mechanisms involved in obesity in relation to BPA. To identify potentially relevant articles, a depth search was done on the databases Nature, PubMed, Wiley Online Library, and Medline & Ovid from the past 5 years. According to Boolean operator guideline, selected keywords such as (1) BPA OR environmental chemical AND fat OR LDL OR obese AND transgenerational effects or phenocopy (2) Endocrine disruptors OR chemical AND lipodystrophy AND phenocopy (3) Lipid profile OR weight changes AND cardiovascular effect (4) BPA AND neuroimmune OR gene signaling, were used as search terms. Upon screening, 11 articles were finalized to be further reviewed and data extraction tables containing information on (1) the type of animal model (2) duration and dosage of BPA exposure (3) changes in the lipid profile or weight (4) genes, signaling mechanism, or any neuroimmune signal involved, and (5) transgenerational effects were created. In toto, the study indicates there are high chances of BPA exposure affecting lipid profile and gene associated with lipolysis, leading to obesity. Therefore, this scoping review recapitulates the possible effects of BPA that may lead to obesity with the evidence of current in vivo trials. The biomarkers, safety concerns, recommended dosage, and the impact of COVID-19 on BPA are also briefly described.