scholarly journals Targeting prolyl tripeptidyl peptidase from Porphyromonas gingivalis with the bioactive compounds from Rosmarinus officinalis

2020 ◽  
Vol 13 (5) ◽  
pp. 197-203
Author(s):  
Ashwin Kumar Ramalingam ◽  
Smiline Girija Aseervatham Selvi ◽  
Vijayashree Priyadharsini Jayaseelan
Keyword(s):  
Hydrogen Bond ◽  
Porphyromonas Gingivalis ◽  
Bioactive Compounds ◽  
Rosmarinic Acid ◽  
Inhibitory Effect ◽  
Carnosic Acid ◽  
Coumaric Acid ◽  
Hydrogen Bond Interactions ◽  
Tripeptidyl Peptidase ◽  
Inhibitory Potential

AbstractBackgroundComplications in periodontitis and other systemic infections related to Porphyromonas gingivalis poses a serious impediment in the treatment process. This leads to the search of novel target proteins to develop newer drugs against P. gingivalis. Prolyl tripeptidyl peptidase (ptp-A) seem to be a vital protein in P. gingivalis virulence and can be a good target for the novel natural bioactive compounds.ObjectivesTo explore the inhibitory potential of Rosmarinus officinalis biocompounds against the ptp-A of P. gingivalis.MethodsThree-dimensional structure of ptp-A was retrieved from the Protein Data Bank with further optimization of both the protein and ligands. In silico inhibitory potential of the selected ligands against ptp-A was done by AutoDock 2.0 and was visualized with Biovia discovery studio visualizing tool with the assessment of the molecular properties of the ligands against ptp-A by molinspiration calculations and drug likeliness.ResultsHigh ptp-A inhibitory effect was observed using rosmarinic acid and luteolin with a bonding energy of −9.81 kcal/mol with 10 hydrogen bond interactions and −9.99 kcal/mol with 7 hydrogen bond interactions, respectively. Carnosic acid and p-coumaric acid showed a binding energy of −7.14 kcal/mol and −6.34 kcal/mol, respectively, with 5 hydrogen bond interactions. Molinspiration assessments showed R. officinalis compounds as the best drug candidates with the topological polar surface area scores <140 Å toward the best oral bioavailability.ConclusionThe carnosic acid, rosmarinic acid, p-coumaric acid, and luteolin from R. officinalis seem to possess a promising inhibitory effect against ptp-A of Candida albicans suggesting ptp-A as the best target to combat P. gingivalis with further in vivo validation.

scholarly journals Anti-equine arteritis virus activity of ethanolic extract and compounds from Origanum vulgare

2017 ◽  
Vol 38 (2) ◽  
pp. 759 ◽  
Author(s):  
Daiane Einhardt Blank ◽  
Rayra Almeida Corrêa ◽  
Rogério Antônio Freitag ◽  
Marlete Brum Cleff ◽  
Silvia De Oliveira Hübner
Keyword(s):  
Caffeic Acid ◽  
Antiviral Treatment ◽  
Antiviral Agent ◽  
Ethanolic Extract ◽  
Inhibitory Effect ◽  
Equine Arteritis Virus ◽  
Carnosic Acid ◽  
Coumaric Acid ◽  
Origanum Vulgare ◽  
Virus Growth

The equine arteritis virus (EAV) is responsible by an important respiratory and reproductive disease in equine populations and there is no specific antiviral treatment available. The objective of this study was to investigate the activity of an ethanolic crude extract of Origanum vulgare (EEO) and of isolated compound caffeic acid, p-coumaric acid, rosmarinic acid, quercetin, luteolin, carnosol, carnosic acid, kaempferol and apigenin against EAV. The assays were performed using non-cytotoxic concentrations. The antiviral activity was monitored initially by cytopathic effect inhibition (CPE) assay in RK13 cells in the presence or absence of EEO. Pre-incubated cells with EEO were also examined to show prophylactic effect. Direct viral inactivation by EEO and isolated compounds was evaluated by incubation at 37°C or 20°C. After the incubation period, the infectivity was immediately determined by virus titrations on cell cultures and expressed as 50% tissue culture infective dose (TCID50)/100 µL. There was significant virucidal activity of EEO and of the compounds caffeic acid, p-coumaric acid, quercetin, carnosic acid and kaempferol. When EEO was added after infection, EEO inhibited the virus growth in infected cells, as evidenced by significant reduction of the viral titre. The results provide evidence that the EEO exhibit an inhibitory effect anti-EAV. Among the main compounds evaluated, caffeic acid, p-coumaric acid, carnosic acid, kaempferol and mainly quercetin, contributed to the activity of EEO. EEO may represent a good prototype for the development of a new antiviral agent, presenting promising for combating arteriviruses infections.

Jatrorrhizine hydrochloride potentiates the neuraminidase inhibitory effect of oseltamivir towards H7N9 influenza

RSC Advances ◽  
2015 ◽  
Vol 5 (80) ◽  
pp. 64937-64943 ◽  
Author(s):  
Ye Wang ◽  
Miao Yu ◽  
Xiaonan Wang ◽  
Xin Zhang ◽  
Xizhu Wang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Inhibitory Effect ◽  
Docking Result ◽  
Hydrogen Bond Interactions ◽  
H7n9 Influenza ◽  
Binding Position

By analyzing the docking result of the binding position, hydrogen bond interactions, pi–pi interaction, etc., it is likely that jatrorrhizine hydrochloride potentiates the neuraminidase inhibitory effect of oseltamivir towards H7N9 influenza.

Development and Validation of RP-HPLC Method for Vicenin-2, Orientin, Cynaroside, Betulinic Acid, Genistein, and Major 8 Bioactive Constituents with LC-ESI-MS/MS profiling in Ocimum genus

2021 ◽  
Author(s):  
Aboli Girme ◽  
Prajkta Bhoj ◽  
Ganesh Saste ◽  
Sandeep Pawar ◽  
Amit Mirgal ◽  
...  
Keyword(s):  
Bioactive Compounds ◽  
Betulinic Acid ◽  
Gradient Elution ◽  
Carnosic Acid ◽  
Bioactive Constituents ◽  
Validation Data ◽  
Method Performance ◽  
Esi Ms ◽  
Stress Relieving ◽  
Quality Control Tool

Abstract Background Ocimum genus known as Tulsi or Basil is a prominent botanical class in Asian culture, especially in India. The leaves have an immunomodulatory, antioxidant, stress-relieving, and adaptogenic role in traditional and modern medicine, with prominent usage in herbal teas and nutraceuticals. Objective The HPLC-PDA method was developed and validated for vicenin-2, orientin, cynaroside, betulinic acid, genistein, with syringic acid, rosmarinic acid, eugenol, carnosic acid, oleanolic acid, ursolic acid, luteolin, apigenin for quantification and confirmed using a novel ESI -MS/MS method in the Ocimum samples. Method The methodology parameters were developed on the RP-C18 column with a gradient elution of 1 mL/min flow rate for 0.1% o-phosphoric acid and acetonitrile at 210 and 340 nm wavelengths. Result The validation data for 13 bioactive compounds showed good linearity (r2&gt; 0.99) with sensitive LOD (0.034-0.684 µg/mL) and LOQ (0.100-2.068 µg/mL) with recoveries (83.66-101.53%).The results were found precise (RSD,&lt;5.0%) and accurate (RE, -0.60-1.06) for the quantification. The method performance was verified and found robust by analyzing ten samples of O. tenuiflorum from the ten geographical states of India (RSD, &lt; 5.0%). Conclusion The validated HPLC-PDA method was found selective and suitable for analyzing thirteen compounds in O. tenuiflorum and twelve cultivars from the Ocimum genus as a quality control tool. This method can be used in routine analysis as an inexpensive alternative to advanced techniques. Highlights This work is the first to report for vicenin-2, orientin, cynaroside, betulinic acid, and genistein, with simultaneous analysis of eight bioactive compounds in the Ocimum genus.

scholarly journals Development of a High-Throughput Method to Study the Inhibitory Effect of Phytochemicals on Trimethylamine Formation

Nutrients ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 1466
Author(s):  
Lisard Iglesias-Carres ◽  
Lauren A. Essenmacher ◽  
Kathryn C. Racine ◽  
Andrew P. Neilson
Keyword(s):  
Chlorogenic Acid ◽  
Gallic Acid ◽  
High Throughput ◽  
Anaerobic Fermentation ◽  
Inhibitory Effect ◽  
Healthy Human ◽  
High Throughput Method ◽  
Lyase Activity ◽  
Inhibitory Potential ◽  
Potential Maximum

Choline is metabolized by the gut microbiota into trimethylamine (TMA), the precursor of pro-atherosclerotic molecule trimethylamine N-oxide (TMAO). A reduction in TMA formation has shown cardioprotective effects, and some phytochemicals may reduce TMA formation. This study aimed to develop an optimized, high-throughput anaerobic fermentation methodology to study the inhibition of choline microbial metabolism into TMA by phenolic compounds with healthy human fecal starter. Optimal fermentation conditions were: 20% fecal slurry (1:10 in PBS), 100 µM choline, and 12 h fermentation. Additionally, 10 mM of 3,3-dimethyl-1-butanol (DMB) was defined as a positive TMA production inhibitor, achieving a ~50% reduction in TMA production. Gallic acid and chlorogenic acid reported higher TMA inhibitory potential (maximum of 80–90% TMA production inhibition), with IC50 around 5 mM. Neither DMB nor gallic acid or chlorogenic acid reduced TMA production through cytotoxic effects, indicating mechanisms such as altered TMA-lyase activity or expression.

scholarly journals The Effect of Carnosol, Carnosic Acid and Rosmarinic Acid on the Oxidative Stability of Fat-Filled Milk Powders throughout Accelerated Oxidation Storage

Antioxidants ◽  
2021 ◽  
Vol 10 (5) ◽  
pp. 762
Author(s):  
Katerina Tzima ◽  
Nigel P. Brunton ◽  
Noel A. McCarthy ◽  
Kieran N. Kilcawley ◽  
David T. Mannion ◽  
...  
Keyword(s):  
Rosmarinic Acid ◽  
Solid Phase ◽  
Thiobarbituric Acid ◽  
Butylated Hydroxytoluene ◽  
Carnosic Acid ◽  
Gas Chromatography Mass Spectrometry ◽  
Peroxide Values ◽  
Antioxidant Potency ◽  
Antioxidant Effects

The in vitro antioxidant effects of the most potent antioxidants of rosemary, namely carnosol, carnosic acid and rosmarinic acid (c: ca: ra) were assessed in fat-filled milk powders (FFMPs) under accelerated conditions (40 °C and relative humidity (RH) 23%) over 90 days. Lipid oxidation was assessed in FFMPs by measuring peroxide values (PVs), thiobarbituric acid reactive substances (TBARS) and aroma volatiles using headspace (HS) solid-phase microextraction (SPME) coupled to gas-chromatography-mass spectrometry (GC-MS). The antioxidant potency of c: ca: ra exhibited a concentration-related effect (308 ppm > 200 ppm > 77 ppm), with the highest concentration being the most effective at controlling the formation of TBARS and PVs. At a concentration of 308 ppm c: ca: ra were particularly effective (p < 0.05) in inhibiting all the evaluated oxidation indices (primary and secondary) compared to the control samples, but in some cases less effectively (p < 0.05) than butylated hydroxyanisole: butylated hydroxytoluene (BHA: BHT) (200 ppm).

scholarly journals In Vitro Gastrointestinal Digestion Impact on the Bioaccessibility and Antioxidant Capacity of Bioactive Compounds from Tomato Flours Obtained after Conventional and Ohmic Heating Extraction

Foods ◽  
2021 ◽  
Vol 10 (3) ◽  
pp. 554
Author(s):  
Marta C. Coelho ◽  
Tânia B. Ribeiro ◽  
Carla Oliveira ◽  
Patricia Batista ◽  
Pedro Castro ◽  
...  
Keyword(s):  
Gastrointestinal Tract ◽  
Phenolic Compounds ◽  
Antioxidant Capacity ◽  
Bioactive Compounds ◽  
Solid Fraction ◽  
Ohmic Heating ◽  
Coumaric Acid ◽  
Insoluble Dietary Fiber ◽  
The Impact

In times of pandemic and when sustainability is in vogue, the use of byproducts, such as fiber-rich tomato byproducts, can be an asset. There are still no studies on the impact of extraction methodologies and the gastrointestinal tract action on bioactive properties. Thus, this study used a solid fraction obtained after the conventional method (SFCONV) and a solid fraction after the ohmic method (SFOH) to analyze the effect of the gastrointestinal tract on bioactive compounds (BC) and bioactivities. Results showed that the SFOH presents higher total fiber than SFCONV samples, 62.47 ± 1.24–59.06 ± 0.67 g/100 g DW, respectively. Both flours present high amounts of resistant protein, representing between 11 and 16% of insoluble dietary fiber. Furthermore, concerning the total and bound phenolic compounds, the related antioxidant activity measured by 2,2′-azino-bis-3-ethylbenzthiazoline-6-sulphonic acid (ABTS) radical cation decolorization assay presented significantly higher values for SFCONV than SFOH samples (p < 0.05). The main phenolic compounds identified in the two flours were gallic acid, rutin, and p-coumaric acid, and carotenoids were lycopene, phytofluene, and lutein, all known as health promoters. Despite the higher initial values of SFCONV polyphenols and carotenoids, these BCs’ OH flours were more bioaccessible and presented more antioxidant capacity than SFCONV flours, throughout the simulated gastrointestinal tract. These results confirm the potential of ohmic heating to modify the bioaccessibility of tomato BC, enhancing their concentrations and improving their antioxidant capacity.

scholarly journals Bis[2-(2-hydroxymethyl)pyridine-κ2N,O](pivalato-κO)copper(II)

2012 ◽  
Vol 68 (8) ◽  
pp. m1055-m1055 ◽  
Author(s):  
M. Mobin Shaikh ◽  
Veenu Mishra ◽  
Priti Ram ◽  
Anil Birla
Keyword(s):  
Hydrogen Bond ◽  
Crystal Packing ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Distorted Octahedral Geometry ◽  
Pyridine Ligands ◽  
Hydrogen Bond Interactions ◽  
Distorted Octahedral

The structure of the centrosymmetric title complex, [Cu(C5H9O2)2(C6H7NO)2], has the CuIIatom on a centre of inversion. The CuIIatom is six-coordinate with a distorted octahedral geometry, defined by the N and O atoms of the chelating 2-(2-hydroxymethyl)pyridine ligands and two carboxylate O atoms from two monodentate pivalate ions. The crystal packing is stabilized by intermolecular C—H...O and intramolecular O—H...O hydrogen-bond interactions.

Rietveld refinement of the cocrystal 2,4-dihydroxybenzoic acid–N′-(propan-2-ylidene)nicotinohydrazide (1/1)

2012 ◽  
Vol 68 (9) ◽  
pp. o335-o337 ◽  
Author(s):  
Saul H. Lapidus ◽  
Andreas Lemmerer ◽  
Joel Bernstein ◽  
Peter W. Stephens
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Powder Diffraction ◽  
Supramolecular Assembly ◽  
Covalent Bond ◽  
Analytical Tool ◽  
Powder Diffraction Data ◽  
Dihydroxybenzoic Acid ◽  
Bond Forming ◽  
Hydrogen Bond Interactions

A further example of using a covalent-bond-forming reaction to alter supramolecular assembly by modification of hydrogen-bonding possibilities is presented. This concept was introduced by Lemmerer, Bernstein & Kahlenberg [CrystEngComm(2011),13, 55–59]. The title structure, C9H11N3O·C7H6O4, which consists of a reacted niazid molecule,viz.N′-(propan-2-ylidene)nicotinohydrazide, and 2,4-dihydroxybenzoic acid, was solved from powder diffraction data using simulated annealing. The results further demonstrate the relevance and utility of powder diffraction as an analytical tool in the study of cocrystals and their hydrogen-bond interactions.

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