Comparative analysis of the seasonal influence on polyphenolic content, antioxidant capacity, identification of bioactive constituents and hepatoprotective biomarkers by in silico docking analysis in Premna integrifolia L.

2022 ◽  
Author(s):  
Chandrashekhar Singh ◽  
Richa Upadhyay ◽  
Kavindra Nath Tiwari
Keyword(s):  
Comparative Analysis ◽  
Antioxidant Capacity ◽  
In Silico ◽  
Bioactive Constituents ◽  
Seasonal Influence ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Polyphenolic Content

scholarly journals In vitro toxicity and in silico docking analysis of two novel selective AH-receptor modulators

2018 ◽  
Vol 52 ◽  
pp. 178-188 ◽  
Author(s):  
Selma Mahiout ◽  
Sara Giani Tagliabue ◽  
Atefeh Nasri ◽  
Iyekhoetin Matthew Omoruyi ◽  
Lars Pettersson ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Toxicity ◽  
Ah Receptor ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Receptor Modulators

scholarly journals ANTI-PARKINSON POTENTIAL OF PERSEA AMERICANA SEED EXTRACTS THROUGH IN-SILICO DOCKING STUDY

2020 ◽  
pp. 152-155
Author(s):  
RACHAEL EVANGELINE ◽  
NIHAL AHMED
Keyword(s):  
Binding Energy ◽  
Hydrogen Bonds ◽  
In Silico ◽  
Water Extract ◽  
Docking Study ◽  
Persea Americana ◽  
Ligand Docking ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Free Binding Energy

Objective: The aim of this study is to investigate the potential of Persea americana extracts for their Anti-Parkinson application through an in-silico docking study. Methods: PubChem and protein data bank databases were used to retrieve 3D structures. AutoDock4 was used to perform protein-ligand docking analysis. PyMOL was used to visualize the docking results. Results: Among the 30 ligand, the highest affinity was demonstrated by Hesperidin with a free binding energy of −6.8 kcal/mol and formation of five hydrogen bonds. The second highest significance was demonstrated by Biphenyl 4-(4-diethylaminobenzylidenamino) with a free binding energy of −5.9 kcal/mol with the formation of 2 hydrogen bonds. Among the three sets of phytochemicals from different solvent extracts, water extract demonstrated the highest potential as Anti-Parkinson active. Conclusion: P. americana extracts were analyzed for their Anti-Parkinson potential, and among the three extracts, the aqueous extract was predicted to have significant Anti-Parkinson potential, based on in silico docking analysis, due to the presence of active phytochemicals such as Hesperidin and others.

Synthesis, Bioactivities and In-silico Docking Studies of Azaleatin-A Quercetin Partial Methyl Ether: SAR Study

2019 ◽  
Vol 15 (1) ◽  
pp. 103-108 ◽  
Author(s):  
Nanjan Pandurangan ◽  
Chinchu Bose ◽  
Sreejith Meppoyilam ◽  
Veni C. Kalathil ◽  
Anjana Murali ◽  
...  
Keyword(s):  
Antioxidant Capacity ◽  
Dimethyl Ether ◽  
Methyl Ether ◽  
In Silico ◽  
Chemical Space ◽  
Radical Scavenging ◽  
In Vivo Studies ◽  
Scavenging Activity ◽  
In Silico Docking ◽  
Modelling Studies

Background: During last two decades, good progress has been made for the flavonoids in metabolic and infectious diseases. However, expectations have not been fulfilled when these compounds were extended to the in vivo studies, particularly in humans. This could due to low bioavailability and less absorption of flavonoids in the biological systems. A recent study revealed that methylation of flavonoids can bring about dramatic changes in pharmacokinetic and biochemical properties. Often, the partially methylated flavonoids show better activities by improving their metabolic stability, membrane transport capacity, facilitating absorption and for oral bio-availability. Though, partial methyl ethers occupy a large chemical space, their biological properties has not been well established. Azaleatin (quercetin-5-O-methyl ether) is one of such group of naturally occurring molecules. Methods: In the present study, we have utilized methoxymethyl (MOM) protecting groups for the preparation of azaleatin. Synthesized compounds and their derivatives were subjected for α-Amylase and DPPH activities. α-Amylase activity can be measured in vitro by hydrolysis of starch in presence of α-amylase enzyme. Antioxidant capacity was evaluated by measuring the scavenging activity of azaleatin and related compounds on the 2,2- diphenyl-l-1-picrylhydrazil (DPPH) radical. In order to identify the binding mode of the compound azaleatin, Auto Dock Tools (http://mgltools.scripps.edu) were used. Results: Quercetin, along with their derivatives, monomethyl ethers i.e. azaleatin, isorhamnetin, tamarixetin; dimethyl ether i.e. quercetin-3,7-dimethyl ether; quercetin-3,3',7-trimethyletherpachypodol; quercetin-3,3',4'7-tetramethyl ether and quercetin pentamethyl ether were taken for α- amylase inhibitory activity. The study showed that azaleatin was found to be comparable with the standard for the inhibition of α-amylase amongst the tested compounds. Since, azaleatin is a best for the inhibition of α-amylase, this compound was taken for the in-silico molecular modelling studies. Azaleatin, showed a good docking energy (-8.8 Kcalmol-1) with the α-amylase receptor. Similarly, other closely related derivatives were studied for their antioxidant capacity. It was found that amongst the compound tested quercetin was found to be best (EC50 of 30µg/mL) for their antioxidant capacity and second best compound was azaleatin; which showed EC50 of 36.1µg/mL. Conclusion: An efficient synthesis of azaleatin, a lesser known flavone has been achieved from quercetin. Amongst the compounds tested, azaleatin was found to inhibit α-amylase with the acceptable radical scavenging activity. Further, in-silico modelling studies indicated that azaleatin found to have very good affinity with the key residues i.e. Gln63, Asp197 and Arg195 of α-amylase receptor. Since, azaleatin has other free hydroxyls in their template, it can be effectively utilized for the activity improvement through further structural modifications.

scholarly journals Cholesterol Interaction with the MAGUK Protein Family Member, MPP1, via CRAC and CRAC-Like Motifs: An In Silico Docking Analysis

PLoS ONE ◽  
2015 ◽  
Vol 10 (7) ◽  
pp. e0133141 ◽  
Author(s):  
Marcin A. Listowski ◽  
Jacek Leluk ◽  
Sebastian Kraszewski ◽  
Aleksander F. Sikorski
Keyword(s):  
Family Member ◽  
In Silico ◽  
Protein Family ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Maguk Protein
Sign in / Sign up

Export Citation Format

Share Document