scholarly journals Hepatoprotective Activity of Pirdot Leaves (Saurauia vulcani Korth) Ethanol Extract in Laboratory Rats (Rattus norvegicus) and Characterization of Bioactive Compounds Using a Molecular Docking Approach

2021 ◽  
Vol 9 (A) ◽  
pp. 1265-1270
Author(s):  
Erlintan Sinaga ◽  
Syafruddin Ilyas ◽  
Salomo Hutahaean ◽  
Panal Sitorus
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Bioactive Compounds ◽  
Ethanol Extract ◽  
Treated Group ◽  
Hepatoprotective Activity ◽  
Tnf Α ◽  
Pomolic Acid ◽  
Docking Approach ◽  
Cox 2

AIM: The hepatoprotective activities of  bioactive compounds Pirdot were investigated in vivo and in silico. METHODS: In this study, the completely randomized design non-factorial was experimentally to assess the value of SGPT and SGOT and twenty four adult male rats were divided into four groups : group G0, control group; group G1, a treated group received 0.1 ml sheep red blood cell; group G2, a treated group received 500 mg ethanol extract Pirdot; group G3, a group treated received 500 mg ethanol extract Pirdot and 0,1 ml sheep red blood cell. On thirty one days of treatment, the blood of all rats group were taken to value SGPT and SGOT using DiaLab kit. Furthermore, the molecular docking study was done to analyse molecular interaction that COX-2 and  TNF-α were the primary target protein of bioactive compounds of Pirdot associated with hepatoprotective activities. In addition, it tends to be the target of non-steroidal anti-inflammatory drugs such as Ibuprofen. RESULTS: The results show SGOT and SGPT value significantly [p<0.05] decreased on Group G2 and G3. Moreover, the bioactive compounds of Pirdot, such as Pomolic acid and Ursolic acid tend to be the potential compound on liver protection. Moreover, Pomolic acid has a good binding affinity -14.6 kcal mol-1 with COX-2 Protein and the binding affinity of cis-3-O-p-hydroxycinnamoyl Ursolic acid was -15.1 kcal mol-1 associated with TNF-α Protein. CONLUSION:  Pirdot Leaves (Saurauia vulcani Korth.)  Ethanol Extract showed Hepatoprotective activity in rats (Rattus norvegicus). Molecular docking approach showed that pomolic acid has a good binding affinity with COX-2 Protein and TNF-α Protein.

scholarly journals In Silico Study to Assess Antibacterial Activity from Cladophora Sp. on Peptide Deformylase: Molecular Docking Approach

2019 ◽  
Vol 2 (1) ◽  
pp. 20-23
Author(s):  
Yoni Rina Bintari ◽  
Rio Risandiansyah
Keyword(s):  
Molecular Docking ◽  
Stearic Acid ◽  
Binding Affinity ◽  
Bioactive Compounds ◽  
Drug Target ◽  
Pathogenic Bacteria ◽  
Peptide Deformylase ◽  
Severe Problem ◽  
New Drug ◽  
Docking Approach

Increasing antibiotic-resistant pathogenic bacteria is a severe problem in the world. Therefore, there is a need to identify new drugs from natural products and also new drug targets. Cladophora sp. is a marine organism which is known to have bioactive compounds and a potential antibacterial. On the other hand, Peptide Deformylase (PDf) may prove to be a novel drug target since it is crucial for native peptide functioning in most pathogenic bacteria. This study screens for PDf inhibition activity of compounds from Cladophora sp. using molecular docking approach and screening the binding affinity of bioactive compounds against the peptide receptor PDf using Pyrex Autodock Vina software. Docking results were stored and visualized using Biovia Discovery Studio and PyMOL ligand. Ligands were obtained from previous literature in PubChem, and receptor peptide PDf from pathogenic bacteria: Pseudomonas aeruginosa (PDB ID:1N5N), Escherichia coli (PDB ID:1BSK), Enterococcus faecium (PDB ID:3G6N) and Staphylococcus aureus (PDB ID:1LQW), was obtained from the peptide data bank. The results of this screening show with ligand the highest binding affinity against PDf of P. aeruginosa, E. coli, E. faecium, and S. aureus is stearic acid (-5.9 kcal/mol), eicosapentaenoic acid (-6.6 kcal/mol), stearic acid (-5.8 kcal/mol), and stearic acid (-6.2 kcal/mol) respectively. The binding of natural compounds from Cladophora sp. with PDf models may provide a new drug with a different drug target for antibacterial potential.

Hepatoprotective Effect ofShidagonglaoon Acute Liver Injury Induced by Carbon Tetrachloride

2009 ◽  
Vol 37 (06) ◽  
pp. 1085-1097 ◽  
Author(s):  
Jung Chao ◽  
Meng-Shiou Lee ◽  
Sakae Amagaya ◽  
Jiunn-Wang Liao ◽  
Jin-Bin Wu ◽  
...  
Keyword(s):  
Carbon Tetrachloride ◽  
Liver Injury ◽  
Acute Liver Injury ◽  
Ethanol Extract ◽  
Neutrophil Infiltration ◽  
Treated Group ◽  
Hepatoprotective Activity ◽  
Hepatoprotective Effect ◽  
Oxidative Enzymes ◽  
Tnf Α

This study investigates the hepatoprotective activity of ethanol extract from Shidagonglao roots (SDGLEtOH). The hepatoprotective effect of SDGLEtOH(20, 100 and 500 mg/kg) was analyzed on carbon tetrachloride ( CCl4)-induced acute liver injury. Rats pretreated orally with SDGLEtOH(100 and 500 mg/kg) and silymarin (200 mg/kg) for 3 consecutive days prior to the administration of a single dose of 50% CCl4(0.10 ml/100 g of bw, ip) significantly prevented the increases in the activities of serum alanine aminotransferase (ALT) and aspartate aminotransferase (AST) in CCl4-treated rats. Histological analysis also showed that SDGLEtOH(100 and 500 mg/kg) and silymarin reduced the incidence of liver lesions including vacuole formation, neutrophil infiltration and necrosis of hepatocytes induced by CCl4in rats. Moreover, the SDGLEtOH(100 and 500 mg/kg) increased the activities of anti-oxidative enzymes, superoxide dismutase (SOD), glutathione peroxidase (GPx) and glutathione reductase (GRd) and decreased malondialdehyde (MDA) level in liver, as compared to those in the CCl4-treated group. Furthermore, SDGLEtOH(100 and 500 mg/kg) and silymarin attenuated the increased levels of tumor necrosis factor-α (TNF-α) in serum and nitric oxide ( NO ) in liver as compared to the CCl4-treated group. The hepatoprotective mechanisms of SDGLEtOHare likely related to inhibition of TNF-α, MDA and NO productions via increasing the activities of antioxidant enzymes (SOD, GPx and GRd). These experimental results suggest that SDGLEtOHcan attenuate CCl4-induced acute liver injury in rats.

scholarly journals Dipterocarpus tuberculatus Roxb. Ethanol Extract Has Anti-Inflammatory and Hepatoprotective Effects In Vitro and In Vivo by Targeting the IRAK1/AP-1 Pathway

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2529
Author(s):  
Haeyeop Kim ◽  
Woo Seok Yang ◽  
Khin Myo Htwe ◽  
Mi-Nam Lee ◽  
Young-Dong Kim ◽  
...  
Keyword(s):  
Ethanol Extract ◽  
Serum Levels ◽  
Hepatoprotective Activity ◽  
Tnf Α ◽  
Anti Inflammatory ◽  
Related Proteins ◽  
Pro Inflammatory Cytokines ◽  
Inflammatory Effect

Dipterocarpus tuberculatus Roxb. has been used traditionally as a remedy for many diseases, especially inflammation. Therefore, we analyzed and explored the mechanism of the anti-inflammatory effect of a Dipterocarpus tuberculatus Roxb. ethanol extract (Dt-EE). Dt-EE clearly and dose-dependently inhibited the expression of pro-inflammatory cytokines such as IL-6, TNF-α, and IL-1β in lipopolysaccharide (LPS)-treated RAW264.7 cells. Also, Dt-EE suppressed the activation of the MyD88/TRIF-mediated AP-1 pathway and the AP-1 pathway related proteins JNK2, MKK4/7, and TAK1, which occurred as a result of inhibiting the kinase activity of IRAK1 and IRAK4, the most upstream factors of the AP-1 pathway. Finally, Dt-EE displayed hepatoprotective activity in a mouse model of hepatitis induced with LPS/D-galactosamine (D-GalN) through decreasing the serum levels of alanine aminotransferase and suppressing the activation of JNK and IRAK1. Therefore, our results strongly suggest that Dt-EE could be a candidate anti-inflammatory herbal medicine with IRAK1/AP-1 inhibitory and hepatoprotective properties.

scholarly journals Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor

2021 ◽  
Vol 22 (7) ◽  
pp. 3595
Author(s):  
Md Afjalus Afjalus Siraj ◽  
Md. Sajjadur Rahman ◽  
Ghee T. Tan ◽  
Veronique Seidel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Binding Affinity ◽  
Docking Studies ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Cannabinoid Type 1 Receptor ◽  
Docking Approach

A molecular docking approach was employed to evaluate the binding affinity of six triterpenes, namely epifriedelanol, friedelin, α-amyrin, α-amyrin acetate, β-amyrin acetate, and bauerenyl acetate, towards the cannabinoid type 1 receptor (CB1). Molecular docking studies showed that friedelin, α-amyrin, and epifriedelanol had the strongest binding affinity towards CB1. Molecular dynamics simulation studies revealed that friedelin and α-amyrin engaged in stable non-bonding interactions by binding to a pocket close to the active site on the surface of the CB1 target protein. The studied triterpenes showed a good capacity to penetrate the blood–brain barrier. These results help to provide some evidence to justify, at least in part, the previously reported antinociceptive and sedative properties of Vernonia patula.

Anti-inflammatory Effects ofScoparia dulcisL. and Betulinic Acid

2011 ◽  
Vol 39 (05) ◽  
pp. 943-956 ◽  
Author(s):  
Jen-Chieh Tsai ◽  
Wen-Huang Peng ◽  
Tai-Hui Chiu ◽  
Shang-Chih Lai ◽  
Chao-Ying Lee
Keyword(s):  
Betulinic Acid ◽  
High Performance ◽  
Ethanol Extract ◽  
Paw Edema ◽  
Scoparia Dulcis ◽  
Inflammatory Mechanism ◽  
Tnf Α ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Analytical Result

The aims of this study intended to investigate the anti-inflammatory activity of the 70% ethanol extract from Scoparia dulcis (SDE) and betulinic acid on λ-carrageenan-induced paw edema in mice. The anti-inflammatory mechanism of SDE and betulinic acid was examined by detecting the levels of cyclooxygenase-2 (COX-2), nitric oxide (NO), tumor necrosis factor (TNF-α), interleukin-1β (IL-1β) and malondialdehyde (MDA) in the edema paw tissue and the activities of superoxide dismutase (SOD), glutathione peroxidase (GPx) and glutathione reductase (GRd) in the liver. The betulinic acid content in SDE was detected by high performance liquid chromatography (HPLC). In the anti-inflammatory model, the results showed that SDE (0.5 and 1.0 g/kg) and betulinic acid (20 and 40 mg/kg) reduced the paw edema at 3, 4 and 5 h after λ-carrageenan administration. Moreover, SDE and betulinic acid affected the levels of COX-2, NO, TNF-α and IL1-β in the λ-carrageenan-induced edema paws. The activities of SOD, GPx and GRd in the liver tissue were increased and the MDA levels in the edema paws were decreased. It is suggested that SDE and betulinic acid possessed anti-inflammatory activities and the anti-inflammatory mechanisms appear to be related to the reduction of the levels of COX-2, NO, TNF-α and IL1-β in inflamed tissues, as well as the inhibition of MDA level via increasing the activities of SOD, GPx and GRd. The analytical result showed that the content of betulinic acid in SDE was 6.25 mg/g extract.

scholarly journals Characterization of α-Glucosidase Inhibitors from Psychotria malayana Jack Leaves Extract Using LC-MS-Based Multivariate Data Analysis and In-Silico Molecular Docking

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5885
Author(s):  
Tanzina Sharmin Nipun ◽  
Alfi Khatib ◽  
Zalikha Ibrahim ◽  
Qamar Uddin Ahmed ◽  
Irna Elina Redzwan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Data Analysis ◽  
Binding Affinity ◽  
Bioactive Compounds ◽  
In Silico ◽  
Multivariate Data Analysis ◽  
Multivariate Data ◽  
Partial Least Square ◽  
Protein Data Bank Code ◽  
Glucosidase Inhibitors

Psychotria malayana Jack has traditionally been used to treat diabetes. Despite its potential, the scientific proof in relation to this plant is still lacking. Thus, the present study aimed to investigate the α-glucosidase inhibitors in P.malayana leaf extracts using a metabolomics approach and to elucidate the ligand–protein interactions through in silico techniques. The plant leaves were extracted with methanol and water at five various ratios (100, 75, 50, 25 and 0% v/v; water–methanol). Each extract was tested for α-glucosidase inhibition, followed by analysis using liquid chromatography tandem to mass spectrometry. The data were further subjected to multivariate data analysis by means of an orthogonal partial least square in order to correlate the chemical profile and the bioactivity. The loading plots revealed that the m/z signals correspond to the activity of α-glucosidase inhibitors, which led to the identification of three putative bioactive compounds, namely 5′-hydroxymethyl-1′-(1, 2, 3, 9-tetrahydro-pyrrolo (2, 1-b) quinazolin-1-yl)-heptan-1′-one (1), α-terpinyl-β-glucoside (2), and machaeridiol-A (3). Molecular docking of the identified inhibitors was performed using Auto Dock Vina software against the crystal structure of Saccharomyces cerevisiae isomaltase (Protein Data Bank code: 3A4A). Four hydrogen bonds were detected in the docked complex, involving several residues, namely ASP352, ARG213, ARG442, GLU277, GLN279, HIE280, and GLU411. Compound 1, 2, and 3 showed binding affinity values of −8.3, −7.6, and −10.0 kcal/mol, respectively, which indicate the good binding ability of the compounds towards the enzyme when compared to that of quercetin, a known α-glucosidase inhibitor. The three identified compounds that showed potential binding affinity towards the enzymatic protein in molecular docking interactions could be the bioactive compounds associated with the traditional use of this plant.

scholarly journals IN SILICO AND MOLECULAR DYNAMIC STUDIES OF NATURAL FLAVONOIDS FOR THEIR INHIBITORY PATTERN AGAINST INTERLEUKIN-6 (1ALU) AND TNF-Α (5MU8) FOR MANAGEMENT OF ULCERATIVE COLITIS

2021 ◽  
Vol 10 (6) ◽  
pp. 3766-3773
Author(s):  
Manish Kumar Gupta
Keyword(s):  
Ulcerative Colitis ◽  
Molecular Dynamics ◽  
Molecular Docking ◽  
Binding Affinity ◽  
Interleukin 6 ◽  
Dynamic Studies ◽  
Starting Point ◽  
Tnf Α ◽  
Ancient Times ◽  
Dynamics Modelling

The search for a prospective lead chemical is a time-consuming and complicated procedure that necessitates a lot of money, patience, and labour. Humans have been using phytochemicals, especially secondary metabolites, for this purpose since ancient times, and they are still on the hunt for even source for drug discovery. Natural flavonoids including rhamnetin, eupatorin, and primuletin are involved in the treatment of numerous biological diseases. The research focuses on molecular docking of 10 flavonoid compounds with the Interleukin-6 (1ALU) and TNF-α (5MU8) to assess the binding affinity at the binding location with the highest binding affinity. The flavonoid-protein complex with the highest binding affinity and interactions was studied using molecular dynamics modelling. With the Interleukin-6 (1ALU) and TNF-α (5MU8), the flavonoid naringin had the lowermost binding energy of 9.8 Kcal/mol. It took 20 nanoseconds to complete and yielded satisfactory results. The rhamnetin, eupatorin, and primuletin residues are more successful at maintaining flavonoid stability against Interleukin-6 (1ALU) and TNF-α (5MU8), according to the overall results of our simulation. These expected results will serve as a starting point for more investigation into the significance of their drug-likeliness properties in the management of ulcerative colitis.

scholarly journals The potential therapeutic effect of red clover’s extract against an induced molecular neurodegeneration in male rats

2020 ◽  
Vol 1 (1) ◽  
pp. 39-50
Author(s):  
Al-Sayeda A. Newairy ◽  
◽  
Fatma A. Hamaad ◽  
Mayssaa M. Wahby ◽  
Heba M. Abdou ◽  
...  
Keyword(s):  
Therapeutic Effect ◽  
Treated Group ◽  
Oxidative Status ◽  
Male Rats ◽  
Biochanin A ◽  
Brain Extract ◽  
Monoamine Neurotransmitters ◽  
Electron Microscopic ◽  
Tnf Α ◽  
Cox 2

Monosodium glutamate (MSG) is a flavor enhancer. Oxidative neurotoxicity of MSG is well established. This study explored the therapeutic effect of red clover’s (RC) extract against MSG–induced neurodegeneration. HPLC-analysis revealed that formononetin, genistein, daidzein and biochanin A are the major isoflavones in RC’s extract. Four equal groups of male rats were used: control group, MSG-treated group, MSG plus RC-treated group and RC-treated group. The gene expression of iNOS, TNF-α, Cox-2 and p53 were evaluated in the brain extract using RT-PCR. The histological and electron microscopic examinations as well as the cholinergic function, the neurotransmitters and the oxidative status were also assessed. The MSG significantly up regulated the expression levels of iNOS, TNF-α, Cox-2 and p53. The activity of acetyl cholinesterase (AChE), the monoamine neurotransmitters and the oxidative status as well as the histological and electron microscopic examinations confirmed the MSG-induced neurodegeneration. The administration of RC plus MSG diminished the expression of the inflammatory cytokines, the activity of AChE and the levels of monoamine neurotransmitters. RC also ameliorated the oxidative stress and the histological and the electron microscopic alterations. Accordingly, the present study provides an insight on the antioxidative and anti-inflammatory potentials of RC’s extract as neuroprotective agent.

scholarly journals Screening of Bioactive Compounds from Moutan Cortex and Their Anti-Inflammatory Activities in Rat Synoviocytes

2009 ◽  
Vol 6 (1) ◽  
pp. 57-63 ◽  
Author(s):  
Mengjie Wu ◽  
Zhiyuan Gu
Keyword(s):  
Bioactive Compounds ◽  
High Performance ◽  
Ethanol Extract ◽  
Root Bark ◽  
Tnf Α ◽  
Dependent Inhibition ◽  
Moutan Cortex ◽  
Anti Inflammatory ◽  
Factor Α ◽  
Inflammatory Effect

Moutan Cortex, a widely used traditional Chinese medicine for the treatment of various diseases, is the root bark ofPaeonia suffruticosa Andrews(Paeoniaceae). Most of the pharmacological investigations of Moutan Cortex have been addressed to its central nervous system activities, anti-oxidative and sedative actions. Otherwise, there are few reports about the active compounds with anti-inflammatory activity of Moutan Cortex. The aim of the present study was to screen and identify bioactive compounds with anti-inflammatory effect from Moutan Cortex. With the aid of preparative high performance liquid chromatography (HPLC) technique, ethyl acetate and ethanol extract of Moutan Cortex were isolated into twenty-two fractions. Bioactivities of these fractions were evaluated by measuring expression of tumor necrosis factor-α (TNF-α) in rat synoviocytes subjected to interleukin-1β (IL-1β). Eight compounds were isolated from six active fractions and identified by HPLC/MSn. Purified compounds, paeoniflorin, paeonol and pentagalloylglucose resulted in dose-dependent inhibition of TNF-α synthesis and IL-6 production in synoviocytes treated with proinflammatory mediator. These results suggested that paeonol, paeoniflorin, glycosides and pentagalloylglucose contribute to the anti-inflammatory effect of Moutan Cortex.

scholarly journals Ethanol extract of Psoralea corylifolia L. and its main constituent, bakuchiol, reduce bone loss in ovariectomised Sprague–Dawley rats

2008 ◽  
Vol 101 (7) ◽  
pp. 1031-1039 ◽  
Author(s):  
Sun-Hye Lim ◽  
Tae-Youl Ha ◽  
Sung-Ran Kim ◽  
Jiyun Ahn ◽  
Hyun Jin Park ◽  
...  
Keyword(s):  
Bone Loss ◽  
Binding Affinity ◽  
Ethanol Extract ◽  
Treated Group ◽  
Vehicle Group ◽  
Psoralea Corylifolia ◽  
Sprague Dawley ◽  
Mineral Density ◽  
Sprague Dawley Rats

The aim of the present study was to investigate whether ethanol extracts of Psoralea corylifolia L. (PCE) and its active component protect against bone loss in ovariectomised rats. We screened oestrogenic activities of the main extract fractions using in vitro assays and identified bakuchiol as the most active oestrogenic component by HPLC and LC/MS, and then demonstrated that bakuchiol had strong binding affinity for oestrogen receptor (ER) α. Seventy female Sprague–Dawley rats were assigned to either a sham-operated group (n 10) or an ovariectomised group (n 60). The ovariectomised group was subdivided into six groups, each containing ten rats: vehicle group, two bakuchiol-treated groups (dose of 15 mg/kg per d or 30 mg/kg per d; ten rats for each group), two PCE-supplemented groups (0·25 % or 0·5 % extracts of diets; ten rats for each group) and a 17β-oestradiol (E2)-treated group (20 μg/kg per d). We recorded weight and feed intake every week, and killed all animals after 6 weeks. Blood was collected, and the uterus, kidneys and livers were removed. Bakuchiol has a three-fold higher binding affinity for ERα than for ERβ. Bakuchiol and PCE treatments had no uterotrophic activity even though they demonstrated oestrogenic activity in the in vitro assays. Bakuchiol and PCE treatments reduced postmenopausal bone loss by increasing alkaline phosphatase, Ca concentrations, serum E2 concentration and bone mineral density, and by decreasing the inorganic P level. The present study indicated that bakuchiol and PCE treatments could protect against bone loss.

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