scholarly journals Potency of bisresorcinol from Heliciopsis terminalis on skin aging: in vitro bioactivities and molecular interactions

PeerJ ◽  
2021 ◽  
Vol 9 ◽  
pp. e11618
Author(s):  
Charinrat Saechan ◽  
Uyen Hoang Nguyen ◽  
Zhichao Wang ◽  
Sachiko Sugimoto ◽  
Yoshi Yamano ◽  
...  
Keyword(s):  
Active Sites ◽  
Ethanolic Extract ◽  
Skin Aging ◽  
Spectroscopic Technique ◽  
Binding Energies ◽  
Preparative Chromatography ◽  
Hydroxyl Groups ◽  
Cosmetic Products ◽  
Hydrogen Binding

Background A bisresorcinol was isolated as the main constituent of Heliciopsis terminalis’s trunk (Proteaceae). Recently, resorcinol is applied as an active whitening agent in various cosmetic products. Because of the structural mimic to resorcinol, benefits of the bisresorcinol as an aging-enzyme antagonist were demonstrated in this study. Methods The bisresorcinol was purified from the crude ethanolic extract of H. terminalis’s trunk by solvent extraction and preparative chromatography, respectively. Inhibitory activity on collagenase, elastase, and tyrosinase of the compound was investigated by using a different spectroscopic technique. Molecular docking was carried out to predict possible interactions of the substance around the enzyme active sites. Results The IC50 values on collagenase of the bisresorcinol and caffeic acid were 156.7 ± 0.7 and 308.9 ± 1.6 µmole L−1, respectively. For elastase activity, the IC50 of 33.2 ± 0.5 and 34.3 ± 0.3 µmole L−1 was respectively determined for the bisresorcinol and ursolic acid. The bisresorcinol was inhibitory to tyrosinase by exhibiting the IC50 of 22.8 µmole L−1, and that of 78.4 µmole L−1 was present for β-arbutin. The bisresorcinol bound to collagenase, elastase, and tyrosinase with the respective binding energies of −5.89, −5.69, and −6.57 kcal mol−1. These binding energies were in the same ranges of tested inhibitors. The aromatic phenol groups in the structure were responsible for principle as well as supporting binding interactions with enzymes. Hydrogen binding due to hydroxyl groups and π-related attractive forces from an aromatic ring(s) provided binding versatility to bisresorcinol. Conclusion The bisresorcinol purified from H. terminalis might be useful for inclusion in cosmetic products as an aging-enzyme antagonist.

Mechanochemical Synthesis, in vitro Evaluation and Molecular Docking Studies of 4-Amino-2-arylamino-5-(benzofuran-2-oyl)thiazoles as Antidiabetic Agents

2019 ◽  
Vol 16 (7) ◽  
pp. 560-568
Author(s):  
Vijayan R. Akhila ◽  
Maheswari R. Priya ◽  
Daisy R. Sherin ◽  
Girija K. Krishnapriya ◽  
Sreerekha V. Keerthi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Mechanochemical Synthesis ◽  
Active Sites ◽  
Docking Studies ◽  
Binding Energies ◽  
Antidiabetic Activity ◽  
Antidiabetic Agents ◽  
Molecular Docking Studies ◽  
Ic50 Value

The synthesis of 4-amino-2-arylamino-5-(benzofuran-2-oyl)thiazoles 4a-h, as example of 2,4-diaminothiazole-benzofuran hybrids and an evaluation of their antidiabetic activity, by in vitro and computational methods, are reported. The synthesis of these diaminothiazoles was achieved mechano chemically by a rapid solvent-less method. Their antidiabetic activity was assessed by α-glucosidase and α-amylase inhibition assays. The, IC50 value for α-glucosidase inhibition by 4-amino-5- (benzofuran-2-oyl)-2-(4-methoxyphenylamino)thiazole (4d) was found to be 20.04 µM and the IC50 value for α-amylase inhibition, 195.03 µM, whereas the corresponding values for reference acarbose were 53.38 µM and 502.03 µM, respectively. Molecular docking studies at the active sites of α- glucosidase and α-amylase showed that among the diaminothiazoles 4a-h now studied, 4-amino-5- (benzofuran-2-oyl)-2-(4-methoxyphenylamino)thiazole (4d) has the highest D-scores of -8.63 and -8.08 for α-glucosidase and for α-amylase, with binding energies -47.76 and -19.73 kcal/mol, respectively.

scholarly journals Dual BACE1 and Cholinesterase Inhibitory Effects of Phlorotannins from Ecklonia cava—An In Vitro and in Silico Study

Marine Drugs ◽  
2019 ◽  
Vol 17 (2) ◽  
pp. 91 ◽  
Author(s):  
Jinhyuk Lee ◽  
Mira Jun
Keyword(s):  
In Silico ◽  
In Vitro Study ◽  
Kinetic Studies ◽  
Binding Energies ◽  
Ecklonia Cava ◽  
Hydroxyl Groups ◽  
Inhibitory Effects ◽  
In Silico Docking ◽  
Ache Inhibitors

Alzheimer′s disease (AD) is one of the most common neurodegenerative diseases with a multifactorial nature. β-Secretase (BACE1) and acetylcholinesterase (AChE), which are required for the production of neurotoxic β-amyloid (Aβ) and the promotion of Aβ fibril formation, respectively, are considered as prime therapeutic targets for AD. In our efforts towards the development of potent multi-target, directed agents for AD treatment, major phlorotannins such as eckol, dieckol, and 8,8′-bieckol from Ecklonia cava (E. cava) were evaluated. Based on the in vitro study, all tested compounds showed potent inhibitory effects on BACE1 and AChE. In particular, 8,8′-bieckol demonstrated the best inhibitory effect against BACE1 and AChE, with IC50 values of 1.62 ± 0.14 and 4.59 ± 0.32 µM, respectively. Overall, kinetic studies demonstrated that all the tested compounds acted as dual BACE1 and AChE inhibitors in a non-competitive or competitive fashion, respectively. In silico docking analysis exhibited that the lowest binding energies of all compounds were negative, and specifically different residues of each target enzyme interacted with hydroxyl groups of phlorotannins. The present study suggested that major phlorotannins derived from E. cava possess significant potential as drug candidates for therapeutic agents against AD.

scholarly journals Topical Anti-Inflammatory Effects of Isorhamnetin Glycosides Isolated fromOpuntia ficus-indica

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Marilena Antunes-Ricardo ◽  
Janet A. Gutiérrez-Uribe ◽  
Carlos Martínez-Vitela ◽  
Sergio O. Serna-Saldívar
Keyword(s):  
Biological Properties ◽  
Skin Aging ◽  
Raw 264.7 Cells ◽  
Preparative Chromatography ◽  
No Production ◽  
Ear Edema ◽  
Cox 2 ◽  
Anti Inflammatory

Opuntia ficus-indica(OFI) has been widely used in Mexico as a food and for the treatment of different health disorders such as inflammation and skin aging. Its biological properties have been attributed to different phytochemicals such as the isorhamnetin glycosides which are the most abundant flavonoids. Moreover, these compounds are considered a chemotaxonomic characteristic of OFI species. The aim of this study was to evaluate the effect of OFI extract and its isorhamnetin glycosides on different inflammatory markersin vitroandin vivo. OFI extract was obtained by alkaline hydrolysis of OFI cladodes powder and pure compounds were obtained by preparative chromatography. Nitric oxide (NO), cyclooxygenase-2 (COX-2), tumor necrosis factor- (TNF-)α, and interleukin- (IL-) 6 production were measured. NO production was tested in lipopolysaccharide-stimulated RAW 264.7 cells whilein vivostudies were carried on croton oil-induced ear edema model. OFI extract and diglycoside isorhamnetin-glucosyl-rhamnoside (IGR) at 125 ng/mL suppressed the NO productionin vitro(73.5 ± 4.8% and68.7±5.0%, resp.) without affecting cell viability. Likewise, IGR inhibited the ear edema (77.4±5.7%) equating the indomethacin effects (69.5±5.3%). Both IGR and OFI extract significantly inhibited the COX-2, TNF-α, and IL-6 production. IGR seems to be a suitable natural compound for development of new anti-inflammatory ingredient.

scholarly journals Evaluation of the Soothing and Protective Properties of a Lignin Hydrolyzate

Cosmetics ◽  
2019 ◽  
Vol 6 (3) ◽  
pp. 38 ◽  
Author(s):  
Letteria Greco ◽  
Salviana Ullo ◽  
Luigi Rigano ◽  
Marco Fontana ◽  
Enzo Berardesca
Keyword(s):  
Protective Action ◽  
Antioxidant Properties ◽  
Experimental Studies ◽  
Skin Aging ◽  
Cosmetic Products ◽  
Protective Properties ◽  
Anti Oxidant ◽  
Molecular Modeling Studies

Lignins have shown remarkable antioxidant properties; acting as “scavengers” of free radicals physiologically produced by cell metabolisms; and exerting a protective action caused by the strong ability of these molecules to absorb UV radiation. Through preliminary Molecular Modeling studies and experimental studies in vivo and in vitro, a lignin hydrolysate compound has been shown to be an extremely versatile active ingredient, presenting soothing, anti-inflammatory, anti-itch, anti-oxidant, anti-aging and anti-pollution properties. The possible fields of application are therefore multiple; making this lignin hydrolysate a particularly interesting ingredient for topical dermatological compositions in the treatment of various skin disorders such as inflammation, edema, swelling, rash, redness, itching, chrono- and photo-induced skin aging. These manifestations are also the basis of more or less serious skin problems, making lignin hydrolysate capable of being used in cosmetic products for the eternal challenge of fighting skin aging, but also in medical devices that can be used to fight more painful and annoying symptoms, like those caused by dermatitis or psoriasis.

Sickling-suppressive effects of chrysin may be associated with sequestration of deoxy-haemoglobin, 2,3-bisphosphoglycerate mutase, alteration of redox homeostasis and functional chemistry of sickle erythrocytes

2019 ◽  
Vol 39 (4) ◽  
pp. 537-546 ◽  
Author(s):  
A Muhammad ◽  
AD Waziri ◽  
GE Forcados ◽  
B Sanusi ◽  
H Sani ◽  
...  
Keyword(s):  
Active Sites ◽  
Medical Condition ◽  
Globin Gene ◽  
Redox Homeostasis ◽  
Binding Energies ◽  
Sub Saharan Africa ◽  
Hydrogen Bond Interactions ◽  
Sickle Erythrocytes ◽  
Bisphosphoglycerate Mutase

Sickle cell disease (SCD) is a medical condition caused by mutation in a single nucleotide in the β-globin gene. It is a health problem for people in sub-Saharan Africa, the Middle East and India. Orthodox drugs developed so far for SCD focus largely on symptomatic respite of pain and crisis mitigation. We investigated the antisickling effects of chrysin via modulation of deoxy-haemoglobin, 2,3-bisphosphoglycerate mutase, redox homeostasis and alteration of functional chemistry in human sickle erythrocytes. In silico and in vitro methods were adopted for the studies. Chrysin was docked against deoxy-haemoglobin and 2,3-bisphosphoglycerate mutase, with binding energies (−24.064 and −18.171 kcal/mol) and inhibition constant ( K i) of 0.990 µM and 0.993 µM at their active sites through strong hydrophobic and hydrogen bond interactions. Sickling was induced with 2% metabisulphite at 3 h. Chrysin was able to prevent sickling maximally at 2.5 µg/mL and reversed the same at 12.5 µg/mL, by 66.5% and 69.6%, respectively. Treatment with chrysin significantly ( p < 0.05) re-established the integrity of erythrocytes membrane as evident from the observed percentage of haemolysis relative to induced erythrocytes. Chrysin also significantly ( p < 0.05) prevented and reversed lipid peroxidation. Similarly, glutathione and catalase levels were observed to significantly ( p < 0.05) increase with concomitant significant ( p < 0.05) decrease in superoxide dismutase activity relative to untreated. From Fourier-transform infrared results, treatment with chrysin was able to favourably alter the functional chemistry, judging from the shifts and functional groups observed. Sickling-suppressive effects of chrysin may therefore be associated with sequestration of deoxy-haemoglobin, 2,3-bisphosphoglycerate mutase, alteration of redox homeostasis and functional chemistry of sickle erythrocytes.

Biological Activities of Extracts from Ageratum fastigiatum: Phytochemical Study and In Silico Target Fishing Approach

Planta Medica ◽  
2021 ◽  
Author(s):  
Carolina Reis Cerqueira Sudan ◽  
Lucas Campos Pereira ◽  
Andréia Fonseca Silva ◽  
Carolina Paula de Souza Moreira ◽  
Denise de Oliveira Scoaris ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Activities ◽  
Ethanolic Extract ◽  
Antimicrobial Activities ◽  
Biological Properties ◽  
Preparative Chromatography ◽  
Phytochemical Screening ◽  
Phytochemical Study ◽  
Target Fishing

AbstractIn the present study, the ethanolic extract from aerial parts of Ageratum fastigiatum was evaluated in vitro against epimastigote forms of Trypanosoma cruzi (Y strain), promastigote forms of Leishmania amazonensis (PH8 strain), and L. chagasi (BH400 strain). The extract was also evaluated against Staphylococcus aureus (ATCC 25 923), Escherichia coli (ATCC 11 775), Pseudomonas aeruginosa (ATCC 10 145), and Candida albicans (ATCC 36 802). The phytochemical screening was performed by thin-layer chromatography and high-performance liquid chromatography. The extract was fractionated using flash preparative chromatography. The ethanolic extract showed activity against T. cruzi, L. chagasi, and L. amazonensis and antimicrobial activity against S. aureus, E. coli, P. aeruginosa, and C. albicans. The phytochemical screening revealed coumarins, terpenes/sterols, and flavonoids in the ethanolic extract. In addition, the coumarin identified as ayapin was isolated from this extract. We also performed in silico prediction of potential biological activities and targets for compounds previously found in A. fastigiatum. Several predictions were confirmed both retrospectively and prospectively by experimental results described here or elsewhere. Some activities described in the in silico target fishing approach were validated by the ethnopharmacological use and known biological properties. Some new activities and/or targets were predicted and could guide future studies. These results suggest that A. fastigiatum can be an interesting source of substances with antiparasitic and antimicrobial activities.

Potentiation of doxorubicin (DXR)'s genotoxic activities by ethanolic extract from Thai Plumbago indica roots (EEPIR) in human lymphocytes in vitro

Planta Medica ◽  
2014 ◽  
Vol 80 (16) ◽  
Author(s):  
T Ratanavalachai ◽  
S Thitiorul ◽  
S Tanuchit ◽  
A Itharat ◽  
I Sakpakdeejaroen
Keyword(s):  
Human Lymphocytes ◽  
Ethanolic Extract ◽  
Plumbago Indica

Protective effects of Dioscorea membranacea rhizome ethanolic extract against doxorubicin-induced genotoxicity in human lymphocytes in vitro

Planta Medica ◽  
2015 ◽  
Vol 81 (16) ◽  
Author(s):  
T Ratanavalachai ◽  
S Thitiorul ◽  
A Itharat ◽  
N Runraksa ◽  
S Ruangnoo
Keyword(s):  
Human Lymphocytes ◽  
Ethanolic Extract ◽  
Protective Effects

On the Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment

2020 ◽  
Author(s):  
Robert Stepic ◽  
Lara Jurković ◽  
Ksenia Klementyeva ◽  
Marko Ukrainczyk ◽  
Matija Gredičak ◽  
...  
Keyword(s):  
Active Sites ◽  
Realistic Model ◽  
Binding Energies ◽  
Inhibition Mechanism ◽  
Aqueous Environment ◽  
Binding Modes ◽  
Carboxylate Groups ◽  
Dissolved Ions ◽  
Living Organisms ◽  
Dynamics Simulations

In many living organisms, biomolecules interact favorably with various surfaces of calcium carbonate. In this work, we have considered the interactions of aspartate (Asp) derivatives, as models of complex biomolecules, with calcite. Using kinetic growth experiments, we have investigated the inhibition of calcite growth by Asp, Asp2 and Asp3.This entailed the determination of a step-pinning growth regime as well as the evaluation of the adsorption constants and binding free energies for the three species to calcite crystals. These latter values are compared to free energy profiles obtained from fully atomistic molecular dynamics simulations. When using a flat (104) calcite surface in the models, the measured trend of binding energies is poorly reproduced. However, a more realistic model comprised of a surface with an island containing edges and corners, yields binding energies that compare very well with experiments. Surprisingly, we find that most binding modes involve the positively charged, ammonium group. Moreover, while attachment of the negatively charged carboxylate groups is also frequently observed, it is always balanced by the aqueous solvation of an equal or greater number of carboxylates. These effects are observed on all calcite features including edges and corners, the latter being associated with dominant affinities to Asp derivatives. As these features are also precisely the active sites for crystal growth, the experimental and theoretical results point strongly to a growth inhibition mechanism whereby these sites become blocked, preventing further attachment of dissolved ions and halting further growth.

A comparative study of the antibacterial activity of Quercus robur (Ethanolic extract) and Zinc oxide nanoparticles on Salmonella (In vitro)

2018 ◽  
Vol 9 (SPL1) ◽  
Author(s):  
Hams H. H. Alfattli ◽  
Ghufran Zuhair Jiber ◽  
Ghaidaa Gatea Abbass
Keyword(s):  
Zinc Oxide ◽  
Antibacterial Activity ◽  
Zinc Oxide Nanoparticles ◽  
Quercus Robur ◽  
Ethanolic Extract ◽  
Inhibitory Effect ◽  
Significant Inhibition ◽  
Oxide Nanoparticles ◽  
Inhibition Zones

This study which designed to evaluate the inhibitory effect of Ethanolic extract of (Quercusrobur) and Zinc oxide nanoparticles on the growth of one genus of enterobacteriacae (Salmonella). In vitro. For this purpose graduate concentrates for plant extract (50, 100, 200, 400 )mg/ml which prepared and compared with Zinc oxide nanoparticles of different concentration (2, 1, 0.5, 0.25) μg/ml,and examined. The result showed that the studied medicinal plant has antibacterial activity against this bacteria which used. The result showed that the plant has good activity in decrease the growth of this bacteria. The results of the study also showed that the nano-ZnO has very effective antibacterial action against the studied bacteria which was Salmonella,nanoparticles concentrations lead to increasing in the inhibition zones of tested bacterial growth. We also study the effect of three antibiotics Lomefloxacin (LOM), Ciprofloxacin (SIP) and Rifampin (RA) and the result showed,in a comparison within the tested bacteria,Salmonella had a significant inhibition increase in Lomefloxacin ; the ciprofloxacin showed effect on tested bacteria. However,Rifampin does not show any effect on tested bacteria.

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