scholarly journals Isolation of phytochemical constituents from Stevia rebaudiana (Bert.) and evaluation of their anticancer, antimicrobial and antioxidant properties via in vitro and in silico approaches

Heliyon ◽  
2021 ◽  
pp. e08475
Author(s):  
Most. Chand Sultana Khatun ◽  
Md. Abdul Muhit ◽  
Md. Jamal Hossain ◽  
Muhammad Abdullah Al-Mansur ◽  
S.M. Abdur Rahman
Keyword(s):  
In Silico ◽  
Antioxidant Properties ◽  
Stevia Rebaudiana ◽  
Phytochemical Constituents

scholarly journals Chemical Composition, In Vitro and In Silico Antioxidant Potential of Melissa officinalis subsp. officinalis Essential Oil

Antioxidants ◽  
2021 ◽  
Vol 10 (7) ◽  
pp. 1081
Author(s):  
Matilda Rădulescu ◽  
Călin Jianu ◽  
Alexandra Teodora Lukinich-Gruia ◽  
Marius Mioc ◽  
Alexandra Mioc ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Chemical Composition ◽  
Essential Oil ◽  
In Silico ◽  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Inhibitory Effect ◽  
Melissa Officinalis ◽  
Β Carotene

The investigation aimed to study the in vitro and in silico antioxidant properties of Melissa officinalis subsp. officinalis essential oil (MOEO). The chemical composition of MOEO was determined using GC–MS analysis. Among 36 compounds identified in MOEO, the main were beta-cubebene (27.66%), beta-caryophyllene (27.41%), alpha-cadinene (4.72%), caryophyllene oxide (4.09%), and alpha-cadinol (4.07%), respectively. In vitro antioxidant properties of MOEO have been studied in 2,2’-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) free-radical scavenging, and inhibition of β-carotene bleaching assays. The half-maximal inhibitory concentration (IC50) for the radical scavenging abilities of ABTS and DPPH were 1.225 ± 0.011 μg/mL and 14.015 ± 0.027 μg/mL, respectively, demonstrating good antioxidant activity. Moreover, MOEO exhibited a strong inhibitory effect (94.031 ± 0.082%) in the β-carotene bleaching assay by neutralizing hydroperoxides, responsible for the oxidation of highly unsaturated β-carotene. Furthermore, molecular docking showed that the MOEO components could exert an in vitro antioxidant activity through xanthine oxidoreductase inhibition. The most active structures are minor MOEO components (approximately 6%), among which the highest affinity for the target protein belongs to carvacrol.

Phytochemical constituents, antioxidant and antidiabetic activities of different extracts of the leaves, stem and root barks of Alstonia boonei: an in vitro and in silico study

2019 ◽  
Vol 166 (4) ◽  
pp. 444-456
Author(s):  
Olajumoke A. Oyebode ◽  
Ochuko L. Erukainure ◽  
Collins U. Ibeji ◽  
Neil A. Koorbanally ◽  
Md. Shahidul Islam
Keyword(s):  
In Silico ◽  
In Silico Study ◽  
Phytochemical Constituents

scholarly journals Comparative Study of Piper sylvaticum Roxb. Leaves and Stems for Anxiolytic and Antioxidant Properties Through In Vivo, In Vitro, and In Silico Approaches

Biomedicines ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 68 ◽  
Author(s):  
Md. Adnan ◽  
Md. Nazim Uddin Chy ◽  
A.T.M. Mostafa Kamal ◽  
Md Obyedul Kalam Azad ◽  
Kazi Asfak Ahmed Chowdhury ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antioxidant Activities ◽  
Antioxidant Properties ◽  
Reducing Power ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Dose Dependent

Piper sylvaticum Roxb. is traditionally used by the indigenous people of tropical and subtropical countries like Bangladesh, India, and China for relieving the common cold or a variety of chronic diseases, such as asthma, chronic coughing, piles, rheumatic pain, headaches, wounds, tuberculosis, indigestion, and dyspepsia. This study tested anxiolytic and antioxidant activities by in vivo, in vitro, and in silico experiments for the metabolites extracted (methanol) from the leaves and stems of P. sylvaticum (MEPSL and MEPSS). During the anxiolytic evaluation analyzed by elevated plus maze and hole board tests, MEPSL and MEPSS (200 and 400 mg/kg, body weight) exhibited a significant and dose-dependent reduction of anxiety-like behavior in mice. Similarly, mice treated with MEPSL and MEPSS demonstrated dose-dependent increases in locomotion and CNS simulative effects in open field test. In addition, both extracts (MEPSL and MEPSS) also showed moderate antioxidant activities in DPPH scavenging and ferric reducing power assays compared to the standard, ascorbic acid. In parallel, previously isolated bioactive compounds from this plant were documented and subjected to a molecular docking study to correlate them with the pharmacological outcomes. The selected four major phytocompounds displayed favorable binding affinities to potassium channel and xanthine oxidoreductase enzyme targets in molecular docking experiments. Overall, P. sylvaticum is bioactive, as is evident through experimental and computational analysis. Further experiments are necessary to evaluate purified novel compounds for the clinical evaluation.

scholarly journals Quercetin and Coumarin Inhibit Dipeptidyl Peptidase-IV and Exhibits Antioxidant Properties: In Silico, In Vitro, Ex Vivo

Biomolecules ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 207 ◽  
Author(s):  
Anand-Krishna Singh ◽  
Pankaj Kumar Patel ◽  
Komal Choudhary ◽  
Jaya Joshi ◽  
Dhananjay Yadav ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
In Silico ◽  
Ex Vivo ◽  
Antioxidant Properties ◽  
Dipeptidyl Peptidase ◽  
Dipeptidyl Peptidase Iv ◽  
Food Ingredients ◽  
Dpp Iv ◽  
In Silico Studies

Quercetin and coumarin, two naturally occurring phytochemicals of plant origin, are known to regulate hyperglycemia and oxidative stress. The present study was designed to evaluate the inhibitory activity of quercetin and coumarin on dipeptidyl peptidase-IV (DPP-IV) and their antioxidant potential. DPP-IV inhibition assays were performed, and evaluated IC50 values of diprotin A, quercetin, coumarin, and sitagliptin were found to be 0.653, 4.02, 54.83, and 5.49 nmol/mL, respectively. Furthermore, in silico studies such as the drug-likeliness and docking efficiency of quercetin and coumarin to the DPP-IV protein were performed; the ex vivo antiperoxidative potential of quercetin and coumarin were also evaluated. The results of the present study showed that the DPP-IV inhibitory potential of quercetin was slightly higher than that of sitagliptin. Virtual docking revealed the tight binding of quercetin with DPP-IV protein. Quercetin and coumarin reduced oxidative stress in vitro and ex vivo systems. We report for the first time that both compounds inhibited the DPP-IV along with antioxidant activity and thus may be use as function food ingredients in the prevention of diabetes.

scholarly journals In-vitro, in-vivo, and in-silico assessment of radical scavenging and cytotoxic activities of Oliveria decumbens essential oil and its main components

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Tahereh Jamali ◽  
Gholamreza Kavoosi ◽  
Yousef Jamali ◽  
Saeed Mortezazadeh ◽  
Susan K. Ardestani
Keyword(s):  
Nitric Oxide ◽  
Flow Cytometry ◽  
Essential Oil ◽  
Cancer Cells ◽  
In Silico ◽  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Main Components

AbstractWe aimed to explore and compare new insights on the pharmacological potential of Oliveria decumbence essential oil (OEO) and its main components highlighting their antioxidant activity in-vitro, in-vivo, and in-silico and also cytotoxic effects of OEO against A549 lung cancer cells. At first, based on GC–MS analysis, thymol, carvacrol, p-cymene, and γ-terpinene were introduced as basic ingredients of OEO and their in-vitro antioxidant capacity was considered by standard methods. Collectively, OEO exhibited strong antioxidant properties even more than its components. In LPS-stimulated macrophages treated with OEO, the reduction of ROS (Reactive-oxygen-species) and NO (nitric-oxide) and down-regulation of iNOS (inducible nitric-oxide-synthase) and NOX (NADPH-oxidase) mRNA expression was observed and compared with that of OEO components. According to the results, OEO, thymol, and carvacrol exhibited the highest radical scavenging potency compared to p-cymene, and γ-terpinene. In-silico Molecular-Docking and Molecular-Dynamics simulation indicated that thymol and carvacrol but no p-cymene and γ-terpinene may establish coordinative bonds in iNOS active site and thereby inhibit iNOS. However, they did not show any evidence for NOX inhibition. In the following, MTT assay showed that OEO induces cytotoxicity in A549 cancer cells despite having a limited effect on L929 normal cells. Apoptotic death and its dependence on caspase-3 activity and Bax/Bcl2 ratio in OEO-treated cells were established by fluorescence microscopy, flow cytometry, colorimetric assay, and western blot analysis. Additionally, flow cytometry studies demonstrated increased levels of ROS in OEO-treated cells. Therefore, OEO, despite showing antioxidant properties, induces apoptosis in cancer cells by increasing ROS levels. Collectively, our results provided new insight into the usage of OEO and main components, thymol, and carvacrol, into the development of novel antioxidant and anti-cancer agents.

scholarly journals Synthesis and Evaluation of Biological Activities of Bis(spiropyrazolone)cyclopropanes: A Potential Application against Leishmaniasis

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4960
Author(s):  
Olalla Barreiro-Costa ◽  
Gabriela Morales-Noboa ◽  
Patricio Rojas-Silva ◽  
Eliana Lara-Barba ◽  
Javier Santamaría-Aguirre ◽  
...  
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
In Silico ◽  
Potential Application ◽  
Mammalian Cells ◽  
Biological Activities ◽  
Antioxidant Properties ◽  
Therapeutic Use ◽  
Derivatives Of

This work focuses on the search and development of drugs that may become new alternatives to the commercial drugs currently available for treatment of leishmaniasis. We have designed and synthesized 12 derivatives of bis(spiropyrazolone)cyclopropanes. We then characterized their potential application in therapeutic use. For this, the in vitro biological activities against three eukaryotic models—S. cerevisiae, five cancer cell lines, and the parasite L. mexicana—were evaluated. In addition, cytotoxicity against non-cancerous mammalian cells has been evaluated and other properties of interest have been characterized, such as genotoxicity, antioxidant properties and, in silico predictive adsorption, distribution, metabolism, and excretion (ADME). The results that we present here represent a first screening, indicating two derivatives of bis(spiropyrazolone)cyclopropanes as good candidates for the treatment of leishmaniasis. They have good specificity against parasites with respect to mammalian cells.

scholarly journals Integration of in silico and in vitro approach to reveal the anticancer efficacy of Virgin Coconut Oil

CORD ◽  
2020 ◽  
Vol 36 ◽  
pp. 1-9
Author(s):  
Babita Pruseth ◽  
Silvi Banerjee ◽  
Amit Ghosh
Keyword(s):  
In Silico ◽  
Antioxidant Properties ◽  
Coconut Oil ◽  
In Vitro Study ◽  
In Silico Analysis ◽  
Virgin Coconut Oil ◽  
Anticancer Efficacy ◽  
Target Proteins ◽  
The Impact

Background: Virgin coconut oil (VCO) has antioxidant properties and is being increasingly used as nutraceuticals and cosmeceuticals. It also has a long history of ethnopharmacological use. Anticancer effect of VCO has been reported in several articles. The main bottleneck of exploring the anticancer efficacy of VCO is the difficulty in identification and validation of target proteins and their regulated pathways. Aim: The work plan was in-silico analysis using Comparative Toxicogenomics Database (CTD) and STRING. CTD curated and integrated data for more than 5700 gene-disease and 2000 chemical-disease relationship. Medium Chain Fatty Acids (MCFAs) from VCO like Lauric acid, Caprylic Acid, Capric Acid, and Myristic acid can target almost 17 cancer-associated proteins. Method: Using in silico and in vitro approach, an attempt was made to identify the target proteins and their pathways regulated by VCO. Result: We analyze curated and inferred VCO-gene expression data and illustrate the impact of VCO exposure on cancer-related gene network and molecular function. In enriched pathway analysis, it has been evident that all of them are the part of different cancer-associated pathways (Neoplasms, Digestive System Neoplasms, Urogenital Neoplasms, Liver Neoplasms). This response may mimic the biological response to VCO. In silico result was tested by in vitro study and VCO kill the Human hepatocellular carcinoma cell lines (hepG2). Conclusion: Based on the findings of this study and several published studies it is proposed that a VCO may have immense potential as a botanical product against cancer.

scholarly journals Phytochemicals of Apple Pomace as Prospect Bio-Fungicide Agents against Mycotoxigenic Fungal Species—In Vitro Experiments

Toxins ◽  
2019 ◽  
Vol 11 (6) ◽  
pp. 361 ◽  
Author(s):  
Marta Oleszek ◽  
Łukasz Pecio ◽  
Solomiia Kozachok ◽  
Żaneta Lachowska-Filipiuk ◽  
Karolina Oszust ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Antioxidant Properties ◽  
Fungal Species ◽  
Apple Pomace ◽  
Quercetin Derivatives ◽  
Spectroscopic Analyses ◽  
Neosartorya Fischeri ◽  
Quercetin Glycosides ◽  
Phytochemical Constituents

The phytochemical constituents of apple waste were established as potential antifungal agents against four crops pathogens, specifically, Botrytis sp., Fusarium oxysporum, Petriella setifera, and Neosartorya fischeri. Crude, purified extracts and fractions of apple pomace were tested in vitro to evaluate their antifungal and antioxidant properties. The phytochemical constituents of the tested materials were mainly represented by phloridzin and quercetin derivatives, as well as previously undescribed in apples, monoterpene–pinnatifidanoside D. Its structure was confirmed by 1D- and 2D-nuclear magnetic resonance (NMR) spectroscopic analyses. The fraction containing quercetin pentosides possessed the highest antioxidant activity, while the strongest antifungal activity was exerted by a fraction containing phloridzin. Sugar moieties differentiated the antifungal activity of quercetin glycosides. Quercetin hexosides possessed stronger antifungal activity than quercetin pentosides.

Stevia rebaudiana targeting α-amylase: An in-vitro and in-silico mechanistic study

2017 ◽  
Vol 33 (4) ◽  
pp. 548-552 ◽  
Author(s):  
Ramit Singla ◽  
Navdeep Singla ◽  
Vikas Jaitak
Keyword(s):  
In Silico ◽  
Stevia Rebaudiana ◽  
Mechanistic Study
Sign in / Sign up

Export Citation Format

Share Document