Screening and identification of potential tyrosinase inhibitors from Semen Oroxyli extract by ultrafiltration LC-MS and in silico molecular docking

2019 ◽  
Vol 57 (9) ◽  
pp. 838-846
Author(s):  
Xing-shuo Yin ◽  
Xue-qin Zhang ◽  
Jin-tuo Yin ◽  
De-zhi Kong ◽  
De-qiang Li
Keyword(s):  
Molecular Docking ◽  
Bioactive Compounds ◽  
Binding Mode ◽  
Binding Affinities ◽  
Docking Analysis ◽  
Screening And Identification ◽  
Peak Areas ◽  
Tyrosinase Inhibitors ◽  
Potential Inhibitors ◽  
In Silico Molecular Docking

Abstract There is an increasing interest in screening and developing natural tyrosinase inhibitors widely applied in medicinal and cosmetic products, as well as in the food industry. In this study, an approach by ultrafiltration LC-MS and molecular docking was used to screen and identify tyrosinase inhibitors from Semen Oroxyli extract. The samples were first incubated with the tyrosinase to select the optimal binding conditions including tyrosinase concentration, incubation time and the molecular weight of ultrafiltration membrane. By comparison of the chromatographic profiles of the extracts after ultrafiltration with activated and inactivated tyrosinase, the potential inhibitors were obtained and then identified by LC-MS. The relative binding affinities of the potential inhibitors were also calculated based on the decrease of peak areas of those. As a result, seven compounds were fished out as tyrosinase inhibitors by this assay. Among them, oroxin A and baicalein showed higher tyrosinase inhibitory than resveratrol as positive drug, and their binding mode with enzyme was further verified via the molecular docking analysis. The test results showed that the proposed method was a simple, rapid, effective, and reliable method for the discovery of natural bioactive compounds, and it can be extended to screen other bioactive compounds from traditional Chinese medicines.

scholarly journals Chemical Composition, Antioxidant and Enzyme Inhibitory Activities of Onosma bourgaei and Onosma trachytricha and in Silico Molecular Docking Analysis of Dominant Compounds

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2981
Author(s):  
Erman Salih Istifli
Keyword(s):  
Molecular Docking ◽  
Chemical Composition ◽  
In Silico ◽  
Digestive Enzymes ◽  
Binding Affinities ◽  
Docking Analysis ◽  
Docking Simulations ◽  
Inhibitory Activities ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis

The aim of this study was to investigate the chemical composition, antioxidant and enzyme inhibitory activities of methanol (MeOH) extracts from Onosma bourgaei (Boiss.) and O. trachytricha (Boiss.). In addition, the interactions between phytochemicals found in extracts in high amounts and the target enzymes in question were revealed at the molecular scale by performing in silico molecular docking simulations. While the total amount of flavonoid compounds was higher in O. bourgaei, O. trachytricha was richer in phenolics. Chromatographic analysis showed that the major compounds of the extracts were luteolin 7-glucoside, apigenin 7-glucoside and rosmarinic acid. With the exception of the ferrous ion chelating assay, O. trachytricha exhibited higher antioxidant activity than O. bourgaei. O. bourgaei exhibited also slightly higher activity on digestive enzymes. The inhibitory activities of the Onosma species on tyrosinase were almost equal. In addition, the inhibitory activities of the extracts on acetylcholinesterase (AChE) were stronger than the activity on butyrylcholinesterase (BChE). Molecular docking simulations revealed that luteolin 7-glucoside and apigenin 7-glucoside have particularly strong binding affinities against ChEs, tyrosinase, α-amylase and α-glucosidase when compared with co-crystallized inhibitors. Therefore, it was concluded that the compounds in question could act as effective inhibitors on cholinesterases, tyrosinase and digestive enzymes.

scholarly journals In –silico molecular docking analysis of prodigiosin and cycloprodigiosin as COX-2 inhibitors

SpringerPlus ◽  
2013 ◽  
Vol 2 (1) ◽  
Author(s):  
Pabba Shiva Krishna ◽  
Kompally Vani ◽  
Metuku Ram Prasad ◽  
Burra Samatha ◽  
Nidadavolu Shesha Venkata Sathya Si Bindu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Analysis ◽  
Cox 2 ◽  
In Silico Molecular Docking ◽  
Cox 2 Inhibitors ◽  
Molecular Docking Analysis

In silico investigation by conceptual DFT and molecular docking of antitrypanosomal compounds for understanding cruzain inhibition

2016 ◽  
Vol 15 (03) ◽  
pp. 1650021 ◽  
Author(s):  
Toufik Salah ◽  
Salah Belaidi ◽  
Nadjib Melkemi ◽  
Ismail Daoud ◽  
Salima Boughdiri
Keyword(s):  
Molecular Docking ◽  
Density Functional ◽  
Current Knowledge ◽  
Protozoan Parasite ◽  
Binding Mode ◽  
New Drugs ◽  
Conceptual Density Functional Theory ◽  
Docking Analysis ◽  
Life Threatening Illness ◽  
Molecular Docking Analysis

Current knowledge about Chagas disease, the potentially life-threatening illness caused by the protozoan parasite (Trypanosoma cruzi), has led to the development of new drugs and the understanding of their mode of action. The Conceptual Density-Functional Theory was applied to determine the active center sites of trypanocidal compounds, extended by the Molecular Docking analysis to identify the most favorable ligand conformation when bound to the active site of cruzain. Results such as CHELPG charges, Fukui function, MESP, and Molecular Docking analysis are reported and discussed in the present investigation. Whereas, a close agreement with experimental results was found to explain the possibility of studying the receptor-binding mode using these different axes.

scholarly journals Investigating Drug Properties of Bioactive Compounds of Cymbopogon citratus by Absorption, Distribution, Metabolism, Excretion/Toxicity and Molecular Docking Analysis Against Apolipoprotein N-Acyl Transferase

2020 ◽  
pp. 80-86
Author(s):  
ABHISHEK BISWAL R ◽  
Riyaz Sharif S ◽  
Vivek Pazhamalai
Keyword(s):  
Molecular Docking ◽  
Organic Compounds ◽  
Bioactive Compounds ◽  
Natural Habitat ◽  
Ligand Docking ◽  
Cymbopogon Citratus ◽  
Physiochemical Properties ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Docking Algorithm

Delivering a potential drug is a predominant challenge in medicinal chemistry.in this study, bio organic compounds of Cymbopogon citratus was screened by analysing physiochemical properties like solubility, permeability, efficacy, toxicity, and metabolic stability. The optimization of drug potential against virulent protein was calculated by using docking algorithm Autodock 4.2.3. Structure based ligand docking reveals that the compounds having better inhibition potential against virulent enzymes with insoluble and impermeable activities. The organic compounds of Cymbopogon citratus were screened using Lipinski rule of five and ADME/T prediction for drug likeliness. The structure based ligand docking was done between bioactive compounds of plant and virulent protein that cause diseases. The interaction was visualized using Discovery studio and was studies. The molecular docking of bioactive compounds resulted in better inhibition potential with controlled lipophilicity level, without causing toxicity that harms the natural habitat of humans. The compounds, 1,3,4-trimethyl -3cyclohexene-1-carboxaldehyde exhibit binding energy -4.70 Kcal/mol followed by β-myrcene – 4.35 Kcal/mol and Geraniol -4.35 Kcal/mol. Hence, structure based ligand docking and in silico ADME/T studies revealed that the compounds have better inhibition potential against Apolipoprotein by improving the prediction of drug compounds.

scholarly journals Synthesis, in silico molecular docking analysis, pharmacokinetic properties and evaluation of antibacterial and antioxidant activities of fluoroquinolines

BMC Chemistry ◽  
2022 ◽  
Vol 16 (1) ◽  
Author(s):  
Mona Fekadu ◽  
Digafie Zeleke ◽  
Bayan Abdi ◽  
Anuradha Guttula ◽  
Rajalakshmanan Eswaramoorthy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antioxidant Activities ◽  
Biological Activities ◽  
Dna Gyrase ◽  
Topoisomerase Iiα ◽  
Docking Analysis ◽  
E Coli ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis

Abstract Background Quinolines have demonstrated various biological activities such as antimalarial, antibacterial and anticancer. Hence, compounds with such scaffold have been used as lead in drug development. This project is, therefore, aimed to synthesis and evaluates some biological activities of quinoline analogs. Methods 2-Chloro-7-fluoroquinoline-3-carbaldehydes were synthesized by the application of Vilsmeier–Haack reaction. The chlorine in the fluoroquinoline-3-carbaldehyde was replaced with various nucleophiles. The aldehyde functional group was also converted to carboxylic acid and imine groups using oxidizing agent and various amines, respectively. The structures of the compounds synthesized were characterized by spectroscopic methods. Disc diffusion and DPPH assays were used to evaluate the antibacterial and antioxidant activities, respectively. The in silico molecular docking analysis of the synthesized compounds were done using AutoDock Vina against E. coli DNA Gyrase B and human topoisomerase IIα. The drug likeness properties were assessed using SwissADME and PreADMET. Results Nine novel quinoline derivatives were synthesized in good yields. The in vitro antibacterial activity of the synthesized compounds was beyond 9.3 mm inhibition zone (IZ). Compounds 4, 5, 6, 7, 8, 10, 15, and 16 exhibited activity against E. coli, P. aeruginosa, S. aureus and S. pyogenes with IZ ranging from 7.3 ± 0.67 to 15.3 ± 0.33 mm at 200 μg/mL. Compound 9 displayed IZ against three of the bacterial strains except S. aureus. The IC50 for the radical scavenging activity of the synthesized compounds were from 5.31 to 16.71 μg/mL. The binding affinities of the synthesized compounds were from − 6.1 to − 7.2 kcal/mol against E. coli DNA gyrase B and − 6.8 to − 7.4 kcal/mol against human topoisomerase IIα. All of the synthesized compounds obeyed Lipinski’s rule of five without violation. Conclusion Compounds 4, 5, 6, 7, 8, 10, 15, and 16 displayed activity against Gram positive and Gram negative bacterial strains indicating that these compounds might be used as broad spectrum bactericidal activity. Compound 8 (13.6 ± 0.22 mm) showed better IZ against P. aeruginosa compared with ciprofloxacin (10.0 ± 0.45 mm) demonstrating the potential of this compound as antibacterial agent against this strain. Compounds 5, 6, 7, 8, 9 and 10 showed comparable binding affinities in their in silico molecular docking analysis against E. coli DNA gyrase B. All of the synthesized compounds also obeyed Lipinski’s rule of five without violation which suggests these compounds as antibacterial agents for further study. Compounds 7 and 8 were proved to be a very potent radical scavenger with IC50 values of 5.31 and 5.41 μg/mL, respectively. Compound 5, 6, 8, 10 and 16 had comparable binding affinity against human topoisomerase IIα suggesting these compounds as a possible candidate for anticancer drugs.

scholarly journals Synthesis and Biological Activity of Triazole Derivatives of Osajin

2021 ◽  
Vol 33 (6) ◽  
pp. 1267-1272
Author(s):  
L.V. Ramana ◽  
K.M.Ch. Appa Rao ◽  
M. Suri Appa Rao ◽  
Ch. Venkata ramanaiah ◽  
G. Nageswara Rao
Keyword(s):  
Molecular Docking ◽  
Cell Lines ◽  
Parent Compound ◽  
Docking Studies ◽  
Strong Interactions ◽  
Spectroscopic Techniques ◽  
Docking Analysis ◽  
Hela Cell Lines ◽  
In Silico Molecular Docking ◽  
Derivatives Of

In the present study, osajin-1,2,3-triazole hybrids were designed, synthesized and evaluated for their anti-proliferative activity against MCF-7, PC-3 and Hela cell lines. Many of the synthesized hybrid derivatives were found potent than the parent compound, osajin (1). All the semi-synthesized derivatives (3a-j) were characterized by using mass and NMR spectroscopic techniques. Among the newly synthesized compounds, 3c, 3d, and 3e were shown promising activities against the tested cell lines compared with doxorubicin standard. In addition, molecular docking studies of the synthesized compounds have shown a good correlation with in silico molecular docking analysis by exhibiting strong interactions with the inhibitor HERA-protein.

Sign in / Sign up

Export Citation Format

Share Document