scholarly journals In-Silico analysis and molecular docking studies of phytoconstituents of Justicia adhatoda as potential inhibitors of SARS-CoV2 target proteins

2021 ◽  
Author(s):  
Abhinayaa Ananth Suryanarayana ◽  
Soundarya Shankar ◽  
Jeevitha Priya Manoharan ◽  
Vidyalakshmi Subramanian
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
In Silico Analysis ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Target Proteins ◽  
Justicia Adhatoda ◽  
Potential Inhibitors ◽  
Silico Analysis

In Silico Prediction and Molecular Docking Studies of N-Amidoalkylated Derivatives of 1, 3, 4-Oxadiazole as COX-1 and COX-2 Potential Inhibitors

2017 ◽  
Vol 10 (11) ◽  
pp. 3957
Author(s):  
Pavlo V. Zadorozhnii ◽  
Vadym V. Kiselev ◽  
Nataliia O. Teslenko ◽  
Aleksandr V. Kharchenko ◽  
Ihor O. Pokotylo ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
In Silico Prediction ◽  
Molecular Docking Studies ◽  
Cox 2 ◽  
Potential Inhibitors ◽  
Derivatives Of ◽  
Cox 1

Enzymatic Textile Dyes Decolorization by In vitro and In silico Studies

2019 ◽  
Vol 13 (4) ◽  
pp. 268-276
Author(s):  
Sridevi Ayla ◽  
Monika Kallubai ◽  
Suvarnalatha Devi Pallipati ◽  
Golla Narasimha
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
Textile Dyes ◽  
Crude Enzyme ◽  
Eastern Ghats ◽  
Textile Dye ◽  
Phanerochaete Sordida ◽  
Molecular Docking Studies ◽  
In Silico Studies

Background:Laccase, a multicopper oxidoreductase (EC: 1.10.3.2), is a widely used enzyme in bioremediation of textile dye effluents. Fungal Laccase is preferably used as a remediating agent in the treatment and transformation of toxic organic pollutants. In this study, crude laccase from a basidiomycetes fungus, Phanerochaete sordida, was able to decolorize azo, antroquinone and indigoid dyes. In addition, interactions between dyes and enzyme were analysed using molecular docking studies.Methods:In this work, a white rot basidiomycete’s fungus, Phanerochaete sordida, was selected from forest soil isolates of Eastern Ghats, and Tirumala and lignolytic enzymes production was assayed after 7 days of incubation. The crude enzyme was checked for decolourisation of various synthetic textile dyes (Vat Brown, Acid Blue, Indigo, Reactive Blue and Reactive Black). Molecular docking studies were done using Autodock-4.2 to understand the interactions between dyes and enzymes.Results:Highest decolourisation efficiency was achieved with the crude enzyme in case of vat brown whereas the lowest decolourisation efficiency was achieved in Reactive blue decolourisation. Similar results were observed in their binding affinity with lignin peroxidase of Phanerochaete chrysosporium through molecular docking approach.Conclusion:Thus, experimental results and subsequent in silico validation involving an advanced remediation approach would be useful to reduce time and cost in other similar experiments.

scholarly journals IN SILICO STUDIES ON FUNCTIONALIZED AZAGLYCINE DERIVATIVES CONTAINING 2, 4-THIAZOLIDINEDIONE SCAFFOLD ON MULTIPLE TARGETS

2017 ◽  
Vol 9 (8) ◽  
pp. 209 ◽  
Author(s):  
Arifa Begum ◽  
Shaheen Begum ◽  
Prasad Kvsrg ◽  
Bharathi K.
Keyword(s):  
Molecular Docking ◽  
Oral Bioavailability ◽  
In Silico ◽  
Viral Infections ◽  
Target Prediction ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Molecular Docking Studies ◽  
In Silico Studies ◽  
Glycine Derivative

Objective: The 2, 4-thiazolidinedione containing compounds could lead to most promising scaffolds with higher efficiency toward the targets recognized for its antidiabetic activity when combined with azaglycine moiety. The objective of the present work was to merge functionalized aza glycines with 2, 4-thiazolidinediones, perform in silico evaluation by molecular properties prediction and undertake the molecular docking studies with targets relevant to diabetes, bacterial and viral infections using Swiss Dock programme for unraveling the target identification which can be used for further designing.Methods: (i) In silico studies were performed using Molinspiration online tool, Swiss ADME website and Swiss Target Prediction websites to compute the physicochemical descriptors, oral bioavailability and brain penetration. (ii) Molecular docking studies were performed using Swiss Dock web service for enumeration of binding affinities and assess their biological potentiality.Results: The results predicted good drug likeness, solubility, permeability and oral bioavailability for the compounds. All the compounds showed good docking scores as compared to the reference drugs. The N-oleoyl functionalized aza glycine derivative demonstrated superior binding properties towards all the studied target reference proteins, suggesting its significance in pharmacological actions.Conclusion: The binding interactions observed in the molecular docking studies suggest good binding affinity of the oleoyl functionalized aza glycine derivative, indicating that this derivative would be a promising lead for further investigations of anti-viral, anti-inflammatory and anti-diabetic activities.

scholarly journals Creating a valid in silico Dopamine D2-receptor model for small molecular docking studies

2017 ◽  
Author(s):  
Beatriz Bueschbell ◽  
António Preto ◽  
Carlos Barreto ◽  
Anke Schiedel ◽  
Irina Moreira
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Dopamine D2 Receptor ◽  
D2 Receptor ◽  
Docking Studies ◽  
Receptor Model ◽  
Molecular Docking Studies ◽  
Dopamine D2
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