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 In Vitro Study of Licorice on IL-1β-Induced Chondrocytes and In Silico Approach for Osteoarthritis

2021 ◽  
Vol 14 (12) ◽  
pp. 1337
Author(s):  
Akhtar Ali ◽  
YoungJoon Park ◽  
Jeonghoon Lee ◽  
Hyo-Jin An ◽  
Jong-Sik Jin ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Study ◽  
In Silico Analysis ◽  
In Vivo Studies ◽  
Binding Potential ◽  
New Variety ◽  
Chondrocyte Hypertrophy ◽  
Active Compounds

Osteoarthritis (OA) is a common degenerative joint disorder that affects joint function, mobility, and pain. The release of proinflammatory cytokines stimulates matrix metalloproteinases (MMPs) and aggrecanase production which further induces articular cartilage degradation. Hypertrophy-like changes in chondrocytes are considered to be an important feature of OA pathogenesis. A Glycyrrhiza new variety, Wongam (WG), was developed by the Korea Rural Development Administration to enhance the cultivation and quality of Glycyrrhizae Radix et Rhizoma (licorice). This study examined the regulatory effect of WG against hypertrophy-like changes such as RUNX2, Collagen X, VEGFA, MMP-13 induction, and Collagen II reduction induced by IL-1β in SW1353 human chondrocytes. Additionally, in silico methods were performed to identify active compounds in licorice to target chondrocyte hypertrophy-related proteins. WG showed inhibitory effects against IL-1β-induced chondrocyte hypertrophy by regulating both HDAC4 activation via the PTH1R/PKA/PP2A pathway and the SOX9/β-catenin signaling pathway. In silico analysis demonstrated that 21 active compounds from licorice have binding potential with 11 targets related to chondrocyte hypertrophy. Further molecular docking analysis and in vivo studies elicited four compounds. Based on HPLC, isoliquiritigenin and its precursors were identified and quantified. Taken together, WG is a potential therapeutic agent for chondrocyte hypertrophy-like changes in OA.

scholarly journals In Silico and In Vitro Analysis of Multifunctionality of Animal Food-Derived Peptides

Foods ◽  
2020 ◽  
Vol 9 (8) ◽  
pp. 991 ◽  
Author(s):  
Lourdes Amigo ◽  
Daniel Martínez-Maqueda ◽  
Blanca Hernández-Ledesma
Keyword(s):  
Oxidative Stress ◽  
In Silico ◽  
Antioxidant Activities ◽  
In Vitro Study ◽  
In Silico Analysis ◽  
Integrated Approach ◽  
In Vitro Assays ◽  
Metabolic Disturbances ◽  
Ace Inhibitory

Currently, the associations between oxidative stress, inflammation, hypertension, and metabolic disturbances and non-communicable diseases are very well known. Since these risk factors show a preventable character, the searching of food peptides acting against them has become a promising strategy for the design and development of new multifunctional foods or nutraceuticals. In the present study, an integrated approach combining an in silico study and in vitro assays was used to confirm the multifunctionality of milk and meat protein-derived peptides that were similar to or shared amino acids with previously described opioid peptides. By the in silico analysis, 15 of the 27 assayed peptides were found to exert two or more activities, with Angiotensin-converting enzyme (ACE) inhibitory, antioxidant, and opioid being the most commonly found. The in vitro study confirmed ACE-inhibitory and antioxidant activities in 15 and 26 of the 27 synthetic peptides, respectively. Four fragments, RYLGYLE, YLGYLE, YFYPEL, and YPWT, also demonstrated the ability to protect Caco-2 and macrophages RAW264.7 cells from the oxidative damage caused by chemicals. The multifunctionality of these peptides makes them promising agents against oxidative stress-associated diseases.

scholarly journals CCSP G38A polymorphism environment interactions regulate CCSP levels differentially in COPD

2016 ◽  
Vol 311 (4) ◽  
pp. L696-L703 ◽  
Author(s):  
Lucie Knabe ◽  
Jessica Varilh ◽  
Anne Bergougnoux ◽  
Anne-Sophie Gamez ◽  
Jennifer Bonini ◽  
...  
Keyword(s):  
Transcription Factors ◽  
Airflow Obstruction ◽  
In Vitro Study ◽  
In Silico Analysis ◽  
Secretory Protein ◽  
Chronic Obstructive ◽  
Allele Carrier ◽  
Transfected Cells ◽  
The Impact

Impaired airway homeostasis in chronic obstructive pulmonary disease (COPD) could be partly related to club cell secretory protein (CCSP) deficiency. We hypothesize that CCSP G38A polymorphism is involved and aim to examine the influence of the CCSP G38A polymorphism on CCSP transcription levels and its regulatory mechanisms. CCSP genotype and CCSP levels in serum and sputum were assessed in 66 subjects with stable COPD included in a 1-yr observational study. Forty-nine of them had an exacerbation. In an in vitro study, the impact on the CCSP promoter of 38G wild-type or 38A variant was assessed. BEAS-2B cells were transfected by either the 38G or 38A construct, in the presence/absence of cigarette smoke extract (CSE) or lipopolysaccharides (LPS). Cotransfections with modulating transcription factors, p53 and Nkx2.1, identified by in silico analysis by using ConSite and TFSEARCH were conducted. A allele carrier COPD patients had lower serum and sputum CCSP levels, especially among active smokers, and a decreased body mass index, airflow obstruction, dyspnea, and exercise capacity (BODE) score. In vitro, baseline CCSP transcription levels were similar between the wild and variant constructs. CSE decreased more profoundly the CCSP transcription level of 38A transfected cells. The opposite effect was observed with p53 cotransfection. LPS stimulation induced CCSP repression in 38A promoter transfected cells. Cotransfection with Nkx2.1 significantly activated the CCSP promoters irrespective of the polymorphism. Circulating CCSP levels are associated with smoking and the CCSP G38A polymorphism. CSE, LPS, and the Nkx2.1 and p53 transcription factors modulated the CCSP promoter efficiency. The 38A polymorphism exaggerated the CCSP repression in response to p53 and CSE.

scholarly journals Screening the Efficacy of Compounds from Ghee to Control Cancer: An In silico Approach

2021 ◽  
Vol 11 (6) ◽  
pp. 14115-14126
Keyword(s):  
Molecular Dynamics ◽  
Fatty Acids ◽  
In Silico ◽  
In Silico Analysis ◽  
Target Proteins ◽  
Physiological Processes ◽  
Anti Cancer ◽  
Cancer Types ◽  
Silico Analysis

Ghee, common fat, is being consumed by many people worldwide as a dietary. Research shows that the consumption of ghee provides health benefits, including anti-cancer effect. Numerous fatty acids in ghee are found to be effective in killing cancer cells and in aiding various physiological processes. Compounds present in ghee are analyzed for their anti-cancer properties through in silico analysis. The selected fatty acids in the ghee are analyzed through molecular docking and molecular dynamics, and the interactions of these compounds with the target proteins are determined to interpret the affinity of their interaction. The interaction between the fatty acids presents in the home-made ghee, and the target proteins (AIF, PTEN, BAX, BCL2, and CASPASE9) highlights the importance and efficiency of the home-made ghee in providing anti-cancer effects. This study also provides evidence that consuming home-made ghee both as a part of the diet and on an empty stomach might increase the preventive possibilities for the incidence of cancer, and also ghee consumption might reduce a person’s susceptibility for inheriting some of the cancer types like breast and colon cancer which needs confirmation through further in vitro research.

scholarly journals In Silico Analysis of Hepatitis B Virus Occult Associated Mutations in Botswana Using a Novel Algorithm

Genes ◽  
2018 ◽  
Vol 9 (9) ◽  
pp. 420 ◽  
Author(s):  
Motswedi Anderson ◽  
Wonderful Choga ◽  
Sikhulile Moyo ◽  
Trevor Bell ◽  
Tshepiso Mbangiwa ◽  
...  
Keyword(s):  
Hepatitis B Virus ◽  
Hepatitis B ◽  
Protein Function ◽  
In Silico ◽  
In Silico Analysis ◽  
Occult Hepatitis ◽  
B Virus ◽  
Chronic Hbv ◽  
The Impact

Occult hepatitis B infections (OBI) represent a reservoir of undiagnosed and untreated hepatitis B virus (HBV), hence the need to identify mutations that lead to this phenotype. Functionally characterizing these mutations by in vitro studies is time-consuming and expensive. To bridge this gap, in silico approaches, which predict the effect of amino acid (aa) variants on HBV protein function, are necessary. We developed an algorithm for determining the relevance of OBI-associated mutations using in silico approaches. A 3 kb fragment of subgenotypes A1 and D3 from 24 chronic HBV-infected (CHB) and 24 OBI participants was analyzed. To develop and validate the algorithm, the effects of 68 previously characterized occult-associated mutations were determined using three computational tools: PolyPhen2, SNAP2, and PROVEAN. The percentage of deleterious mutations (with impact on protein function) predicted were 52 (76.5%) by PolyPhen2, 55 (80.9%) by SNAP2, and 65 (95.6%) by PROVEAN. At least two tools correctly predicted 59 (86.8%) mutations as deleterious. To identify OBI-associated mutations exclusive to Botswana, study sequences were compared to CHB sequences from GenBank. Of the 43 OBI-associated mutations identified, 26 (60.5%) were predicted by at least two tools to have an impact on protein function. To our knowledge, this is the first study to use in silico approaches to determine the impact of OBI-associated mutations, thereby identifying potential candidates for functional analysis to facilitate mechanistic studies of the OBI phenotype.

scholarly journals An In Silico and In Vitro Study for Investigating Estrogenic Endocrine Effects of Emerging Persistent Pollutants Using Primary Hepatocytes from Grey Mullet (Mugil cephalus)

Environments ◽  
2021 ◽  
Vol 8 (6) ◽  
pp. 58
Author(s):  
Paolo Cocci ◽  
Gilberto Mosconi ◽  
Francesco A. Palermo
Keyword(s):  
In Silico ◽  
Expression Profiles ◽  
Gene Expression Profiles ◽  
In Vitro Study ◽  
Mugil Cephalus ◽  
Estrogen Signaling ◽  
Mrna Levels ◽  
Grey Mullet ◽  
The Impact

There is growing concern about the environmentally relevant concentrations of new emerging persistent organic pollutants, such as perfluorinated compounds and pharmaceuticals, which are found to bioaccumulate in aquatic organisms at concentrations suspected to cause reproductive toxicity due to the activation of estrogen receptor (ER) α and β subtypes. Here, we use a combined in silico and in vitro approach to evaluate the impact of perfluorononanoic acid (PFNA) and Enalapril (ENA) on grey mullet (Mugil cephalus) hepatic estrogen signaling pathway. ENA had weak agonist activity on ERα while PFNA showed moderate to high agonist binding to both ERs. According to these effects, hepatocytes incubation for 48 h to PFNA resulted in a concentration-dependent upregulation of ER and vitellogenin gene expression profiles, whereas only a small increase was observed in ERα mRNA levels for the highest ENA concentration. These data suggest a structure–activity relationship between hepatic ERs and these emerging pollutants.

Acetate Kinase (AcK) is Essential for Microbial Growth and Betel-derived Compounds Potentially Target AcK, PhoP and MDR Proteins in M. tuberculosis, V. cholerae and Pathogenic E. coli: An in silico and in vitro Study

2019 ◽  
Vol 18 (31) ◽  
pp. 2731-2740 ◽  
Author(s):  
Sandeep Tiwari ◽  
Debmalya Barh ◽  
M. Imchen ◽  
Eswar Rao ◽  
Ranjith K. Kumavath ◽  
...  
Keyword(s):  
Broad Spectrum ◽  
In Silico ◽  
Pathogenic Bacteria ◽  
In Vitro Study ◽  
Docking Studies ◽  
Acetate Kinase ◽  
E Coli ◽  
Pathogenic Escherichia Coli ◽  
Novel Target

Background: Mycobacterium tuberculosis, Vibrio cholerae, and pathogenic Escherichia coli are global concerns for public health. The emergence of multi-drug resistant (MDR) strains of these pathogens is creating additional challenges in controlling infections caused by these deadly bacteria. Recently, we reported that Acetate kinase (AcK) could be a broad-spectrum novel target in several bacteria including these pathogens. Methods: Here, using in silico and in vitro approaches we show that (i) AcK is an essential protein in pathogenic bacteria; (ii) natural compounds Chlorogenic acid and Pinoresinol from Piper betel and Piperidine derivative compound 6-oxopiperidine-3-carboxylic acid inhibit the growth of pathogenic E. coli and M. tuberculosis by targeting AcK with equal or higher efficacy than the currently used antibiotics; (iii) molecular modeling and docking studies show interactions between inhibitors and AcK that correlate with the experimental results; (iv) these compounds are highly effective even on MDR strains of these pathogens; (v) further, the compounds may also target bacterial two-component system proteins that help bacteria in expressing the genes related to drug resistance and virulence; and (vi) finally, all the tested compounds are predicted to have drug-like properties. Results and Conclusion: Suggesting that, these Piper betel derived compounds may be further tested for developing a novel class of broad-spectrum drugs against various common and MDR pathogens.

In Vitro Anticancer Activity of Virgin Coconut Oil and its Fractions in Liver and Oral Cancer Cells

2020 ◽  
Vol 19 (18) ◽  
pp. 2223-2230 ◽  
Author(s):  
Poonam Verma ◽  
Sanjukta Naik ◽  
Pranati Nanda ◽  
Silvi Banerjee ◽  
Satyanarayan Naik ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Fatty Acid ◽  
Oral Cancer ◽  
Anticancer Activity ◽  
Cancer Cells ◽  
Cell Line ◽  
Coconut Oil ◽  
Virgin Coconut Oil ◽  
Anticancer Efficacy ◽  
Oral Cancer Cells

Background: Coconut oil is an edible oil obtained from fresh, mature coconut kernels. Few studies have reported the anticancer role of coconut oil. The fatty acid component of coconut oil directly targets the liver by portal circulation and as chylomicron via lymph. However, the anti-cancer activity of coconut oil against liver cancer cells and oral cancer cells is yet to be tested. The active component of coconut oil, that is responsible for the anticancer activity is not well understood. In this study, three different coconut oils, Virgin Coconut Oil (VCO), Processed Coconut Oil (PCO) and Fractionated Coconut Oil (FCO), were used. Objective: Based on previous studies, it can be hypothesized that fatty acids in coconut oil may have anticancer potential and may trigger cell death in cancer cell lines. Methods: Each cell line was treated with different concentrations of Virgin Coconut Oil (VCO), Processed Coconut Oil (PCO) and Fractionated Coconut Oil (FCO). The treated cells were assayed by MTT after 72 hr of incubation. The fatty acid composition of different coconut oils was analyzed by gas chromatography. Result: Different concentrations of coconut oils were used to treat the cells. Interestingly, the anticancer efficacy of VCO, PCO and FCO was not uniform, rather the efficacy varied from cell line to cell line. Only 20% VCO showed significant anticancer activity in HepG2 cells in comparison to 80% PCO against the KB cell line. Remarkably, 20% of PCO and 5% of FCO showed potential growth inhibition in the KB cell line as compared to 80% PCO in HepG2 cells. Moreover, there was a difference in the efficacy of VCO, PCO and FCO, which might be due to their fatty acid composition. Comparing the anticancer efficacy of VCO, PCO and FCO in this study helped to predict which class of fatty acids and which fatty acid might be associated with the anticancer activity of VCO. Conclusion: This study shows that VCO, PCO and FCO have anticancer efficacy and may be used for the treatment of cancer, especially liver and oral cancer.

In Silico Study of Potential Cross-Kingdom Plant MicroRNA Based Regulation in Chronic Myeloid Leukemia

2020 ◽  
Vol 17 (2) ◽  
pp. 125-132
Author(s):  
Marjanu Hikmah Elias ◽  
Noraziah Nordin ◽  
Nazefah Abdul Hamid
Keyword(s):  
Targeted Therapy ◽  
In Silico ◽  
Structure Prediction ◽  
Tertiary Structure ◽  
Target Prediction ◽  
In Silico Analysis ◽  
Microrna Target ◽  
Good Target

Background: Chronic Myeloid Leukaemia (CML) is associated with the BCRABL1 gene, which plays a central role in the pathogenesis of CML. Thus, it is crucial to suppress the expression of BCR-ABL1 in the treatment of CML. MicroRNA is known to be a gene expression regulator and is thus a good candidate for molecularly targeted therapy for CML. Objective: This study aims to identify the microRNAs from edible plants targeting the 3’ Untranslated Region (3’UTR) of BCR-ABL1. Methods: In this in silico analysis, the sequence of 3’UTR of BCR-ABL1 was obtained from Ensembl Genome Browser. PsRNATarget Analysis Server and MicroRNA Target Prediction (miRTar) Server were used to identify miRNAs that have binding conformity with 3’UTR of BCR-ABL1. The MiRBase database was used to validate the species of plants expressing the miRNAs. The RNAfold web server and RNA COMPOSER were used for secondary and tertiary structure prediction, respectively. Results: In silico analyses revealed that cpa-miR8154, csi-miR3952, gma-miR4414-5p, mdm-miR482c, osa-miR1858a and osa-miR1858b show binding conformity with strong molecular interaction towards 3’UTR region of BCR-ABL1. However, only cpa-miR- 8154, osa-miR-1858a and osa-miR-1858b showed good target site accessibility. Conclusion: It is predicted that these microRNAs post-transcriptionally inhibit the BCRABL1 gene and thus could be a potential molecular targeted therapy for CML. However, further studies involving in vitro, in vivo and functional analyses need to be carried out to determine the ability of these miRNAs to form the basis for targeted therapy for CML.

In-Vitro and In-Silico Characterization of Xylose Reductase from Emericella nidulans

2019 ◽  
Vol 13 (2) ◽  
pp. 159-170 ◽  
Author(s):  
Vishal Ahuja ◽  
Aashima Sharma ◽  
Ranju Kumari Rathour ◽  
Vaishali Sharma ◽  
Nidhi Rana ◽  
...  
Keyword(s):  
Production Process ◽  
In Silico ◽  
Xylose Reductase ◽  
In Silico Analysis ◽  
Emericella Nidulans ◽  
Higher Temperature ◽  
In Silico Characterization ◽  
Silico Analysis

Background: Lignocellulosic residues generated by various anthropogenic activities can be a potential raw material for many commercial products such as biofuels, organic acids and nutraceuticals including xylitol. Xylitol is a low-calorie nutritive sweetener for diabetic patients. Microbial production of xylitol can be helpful in overcoming the drawbacks of traditional chemical production process and lowring cost of production. Objective: Designing efficient production process needs the characterization of required enzyme/s. Hence current work was focused on in-vitro and in-silico characterization of xylose reductase from Emericella nidulans. Methods: Xylose reductase from one of the hyper-producer isolates, Emericella nidulans Xlt-11 was used for in-vitro characterization. For in-silico characterization, XR sequence (Accession No: Q5BGA7) was used. Results: Xylose reductase from various microorganisms has been studied but the quest for better enzymes, their stability at higher temperature and pH still continues. Xylose reductase from Emericella nidulans Xlt-11 was found NADH dependent and utilizes xylose as its sole substrate for xylitol production. In comparison to whole cells, enzyme exhibited higher enzyme activity at lower cofactor concentration and could tolerate higher substrate concentration. Thermal deactivation profile showed that whole cell catalysts were more stable than enzyme at higher temperature. In-silico analysis of XR sequence from Emericella nidulans (Accession No: Q5BGA7) suggested that the structure was dominated by random coiling. Enzyme sequences have conserved active site with net negative charge and PI value in acidic pH range. Conclusion: Current investigation supported the enzyme’s specific application i.e. bioconversion of xylose to xylitol due to its higher selectivity. In-silico analysis may provide significant structural and physiological information for modifications and improved stability.

Sign in / Sign up

Export Citation Format

Share Document