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

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.

Crystallographic Structure and in Silico Molecular Docking Analysis of 2-Cyclohexylidene-Hydrazine-Carbothiomide

2021 ◽  
Vol 66 (7) ◽  
pp. 1306-1310
Author(s):  
Mulveer Singh ◽  
Sumati Anthal ◽  
Ravikumar Chandrasekaran ◽  
Saminathan Murugavel ◽  
Sandeep S. Sankpal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Crystallographic Structure ◽  
Docking Analysis ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis
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