scholarly journals Chemoinformatic Database Building and in Silico Hit-Identification of Potential Multi-Targeting Bioactive Compounds Extracted from Mushroom Species

Molecules ◽  
2017 ◽  
Vol 22 (9) ◽  
pp. 1571 ◽  
Author(s):  
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◽  
◽  
◽  
◽  
...  
Keyword(s):  
Bioactive Compounds ◽  
In Silico ◽  
Mushroom Species ◽  
Hit Identification

scholarly journals In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes

2021 ◽  
Author(s):  
Moataz A. Shaldam ◽  
Galal Yahya ◽  
Nashwa H. Mohamed ◽  
Mohamed M. Abdel-Daim ◽  
Yahya Al Naggar
Keyword(s):  
Bioactive Compounds ◽  
In Silico ◽  
In Silico Screening

Chemical analysis and in silico anticancer and anti-inflammatory potentials of bioactive compounds from Moringaoleifera seed oil

2020 ◽  
Author(s):  
Victor O. Apeh ◽  
Emeka Asogwa ◽  
Felicia I. Chukwuma ◽  
Obiora F. Okonkwo ◽  
Florence Nwora ◽  
...  
Keyword(s):  
Chemical Analysis ◽  
Bioactive Compounds ◽  
In Silico ◽  
Seed Oil ◽  
Anti Inflammatory

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 STUDY OF BIOACTIVE COMPOUNDS OF NATURAL MATERIALS AS A JAK- SIGNAL TRANSDUCER AND ACTIVATOR OF TRANSCRIPTION INHIBITOR FOR ANTI-ALOPECIA

2017 ◽  
Vol 10 (11) ◽  
pp. 331
Author(s):  
Resmi Mustarichie ◽  
Sandra Megantara ◽  
Nyi Mekar Saptarini
Keyword(s):  
Bioactive Compounds ◽  
In Silico ◽  
Hair Growth ◽  
Janus Kinase ◽  
Molecular Signature ◽  
Signal Transducer ◽  
Hydrogen Bond Interaction ◽  
Dermal Papilla Cells ◽  
Ligand Scout

  Objective: This study aims to examine the compounds contained in herbs for the treatment of anti-alopecia by in-silico computation.Methods: JAK (Janus Kinase) regulates the activation of key hair follicle populations such as the hair germ and improves the inductivity of cultured human dermal papilla cells by controlling a molecular signature enriched in intact, fully inductive dermal papillae. JAK2 which was a member of Janus family was used in this study as a receptor (PDB code: 4C61) and 15 compounds normally found in five herbals traditionally used as hair growth as ligands. Molecular modeling of bioactive compounds was performed using MarvinSketch and Prediction of physicochemical properties by ligand scout software. Molecular docking was performed using ligand scout, AutoDock Vina, and PyMOL. Binding affinity (Ei), inhibition constant (Ki), hydrogen bond interaction, and hydrophobic interaction were evaluated to find which of herbs potentially for anti-alopecia.Results: Among 15 compounds studied three of them, 6-hydroxy genistein, coreximine, and scoulerine interacted well with JAK2’s active pocket so it can inhibit JAK- signal transducer and activator of transcription. 6-hydroxy genistein interacted with Asp994, Gly993 Met929, Val863, Leu983, Ala880, and Leu855 whereas coreximine and scoulerine interacted with Leu932, Pro933, Tyr931 and Pro933, Tyr931, Ala880, Val863, Leu983, Leu855, respectively.Conclusion: These results predicted that three compounds, namely, 6-hydroxy genistein, coreximine, and scoulerine which come from Dadap leaves (Erythrina variegata var. orientalis (L.) Merr.) were strongly had the link with JAK2 indicating that this plant extract may be used as hair growth agent/ anti-alopecia. As compounds studied was based on the literature survey, our results suggest compounds from six herbals studied should firstly be tested in-vivo for its anti-alopecia activity, fractionated, elucidated, to check as to whether their compounds responsible for anti-alopecia using the method developed in this paper.

scholarly journals Immunomodulatory Effects of Edible and Medicinal Mushrooms and Their Bioactive Immunoregulatory Products

2020 ◽  
Vol 6 (4) ◽  
pp. 269
Author(s):  
Shuang Zhao ◽  
Qi Gao ◽  
Chengbo Rong ◽  
Shouxian Wang ◽  
Zhekun Zhao ◽  
...  
Keyword(s):  
Bioactive Compounds ◽  
Immune Modulation ◽  
Essential Amino Acids ◽  
Current Status ◽  
Human Immune System ◽  
Mushroom Species ◽  
Medicinal Mushrooms ◽  
Human Immune

Mushrooms have been valued as food and health supplements by humans for centuries. They are rich in dietary fiber, essential amino acids, minerals, and many bioactive compounds, especially those related to human immune system functions. Mushrooms contain diverse immunoregulatory compounds such as terpenes and terpenoids, lectins, fungal immunomodulatory proteins (FIPs) and polysaccharides. The distributions of these compounds differ among mushroom species and their potent immune modulation activities vary depending on their core structures and fraction composition chemical modifications. Here we review the current status of clinical studies on immunomodulatory activities of mushrooms and mushroom products. The potential mechanisms for their activities both in vitro and in vivo were summarized. We describe the approaches that have been used in the development and application of bioactive compounds extracted from mushrooms. These developments have led to the commercialization of a large number of mushroom products. Finally, we discuss the problems in pharmacological applications of mushrooms and mushroom products and highlight a few areas that should be improved before immunomodulatory compounds from mushrooms can be widely used as therapeutic agents.

In vitro and in silico elucidation of antidiabetic and anti-inflammatory activities of bioactive compounds from Momordica charantia L.

2019 ◽  
Vol 27 (14) ◽  
pp. 3097-3109 ◽  
Author(s):  
Siddanagouda R. Shivanagoudra ◽  
Wilmer H. Perera ◽  
Jose L. Perez ◽  
Giridhar Athrey ◽  
Yuxiang Sun ◽  
...  
Keyword(s):  
Bioactive Compounds ◽  
In Silico ◽  
Momordica Charantia ◽  
Anti Inflammatory

scholarly journals In silico predictions on the possible mechanism of action of selected bioactive compounds against breast cancer

2020 ◽  
Vol 8 (1) ◽  
Author(s):  
Aliyu Muhammad ◽  
Babangida Sanusi Katsayal ◽  
Gilead Ebiegberi Forcados ◽  
Ibrahim Malami ◽  
Ibrahim Babangida Abubakar ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Bioactive Compounds ◽  
Mechanism Of Action ◽  
In Silico ◽  
In Silico Predictions
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