scholarly journals Synthesis, characterization, electrochemistry, biological and molecular docking studies of the novel Co(II), Ni(II) and Cu(II) complexes derived from methanethiol bridged (2-((1H-benzo[d]imidazol-2-yl)methylthio)-1H-benzo[d]imidazol-6-yl)(phenyl)methanone

2020 ◽  
Vol 1220 ◽  
pp. 128586 ◽  
Author(s):  
N. Sunil Kumar ◽  
G. Krishnamurthy ◽  
Madhusudana somegowda ◽  
Malathesh Pari ◽  
T.R. Ravikumar Naik ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
The Novel ◽  
Molecular Docking Studies

Screening of Kabasura Kudineer Chooranam against COVID-19 through Targeting of Main Protease and RNA-Dependent RNA Polymerase of SARS-CoV-2 by Molecular Docking Studies

2020 ◽  
Vol 5 (4) ◽  
pp. 319-331
Author(s):  
K. Gopalasatheeskumar ◽  
Karthikeyen Lakshmanan ◽  
Anguraj Moulishankar ◽  
Jerad Suresh ◽  
D. Kumuthaveni Babu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Rna Polymerase ◽  
Docking Studies ◽  
The Novel ◽  
Rna Dependent Rna Polymerase ◽  
Molecular Docking Studies ◽  
Main Protease ◽  
Short Span ◽  
Novel Coronavirus

COVID-19 is the infectious pandemic disease caused by the novel coronavirus. The COVID-19 is spread globally in a short span of time. The Ministry of AYUSH, India which promotes Siddha and other Indian system of medicine recommends the use of formulation like Nilavembu Kudineer and Kaba Sura Kudineer Chooranam (KSKC). The present work seeks to provide the evidence for the action of 74 different constituents of the KSKC formulation acting on two critical targets. That is main protease and SARS-CoV-2 RNAdependent RNA polymerase target through molecular docking studies. The molecular docking was done by using AutoDock Tools 1.5.6 of the 74 compounds, about 50 compounds yielded docking results against COVID-19 main protease while 42 compounds yielded against SARSCoV- 2 RNA-dependent RNA polymerase. This research has concluded that the KSKC has the lead molecules that inhibits COVID-19’s target of main protease of COVID-19 and SARS-CoV-2 RNA-dependent RNA polymerase.

scholarly journals Evaluation of Lens culinaris phytochemicals in binding to the 3C-like protease of SARS-CoV-2 – A molecular docking approach

2020 ◽  
Vol 72 ◽  
pp. 173-176
Author(s):  
Anamul Hasan ◽  
Rownak Jahan ◽  
Khoshnur Jannat ◽  
Tohmina Afroze Bondhon ◽  
Md Shahadat Hossan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Lens Culinaris ◽  
Docking Studies ◽  
Polyphenolic Compounds ◽  
Binding Affinities ◽  
The Novel ◽  
Molecular Docking Studies ◽  
Docking Approach ◽  
Novel Coronavirus ◽  
Scientific Attention

The novel coronavirus known as SARS-CoV-2 and the virus-induced disease COVID-19 has caused widespread concerns due to its contagiousness, fatality rate, and the absence of drug(s). This study investigated Lens culinaris and its phytochemicals, especially the flavonoids. The compounds were assessed through molecular docking studies for their binding abilities with the major protease of the novel coronavirus, SARS-CoV-2 (PDB: 6LU7). A total of 42 phytochemicals of Lens culinaris were analyzed through molecular docking studies for their binding affinities to COVID 3C-like protease. Of them, 23 compounds were found to have binding affinities to the protease of −7.5 kcal/mol or higher. Our study indicates that Lens culinaris contains a number of polyphenolic compounds as well as phytosterols, which can bind to the active site of the protease, and so merits further scientific attention on trials for use as potential anti-COVID-19 drugs.

Synthesis, Characterization, Biological and Molecular Docking Studies of 1,3-Diphenyl-1H-pyrazole Terminated Imino Derivatives

2021 ◽  
Vol 33 (7) ◽  
pp. 1551-1556
Author(s):  
P.V. Sandhya ◽  
K.V. Muhammad Niyas ◽  
K.R. Haridas
Keyword(s):  
Molecular Docking ◽  
Mass Spectroscopy ◽  
Elemental Analysis ◽  
Biological Activities ◽  
Docking Studies ◽  
The Novel ◽  
Pyrazole Derivatives ◽  
Molecular Docking Studies

Herein, the novel pyrazole derivatives with imino moiety were synthsized, characterized using IR, NMR, mass spectroscopy, elemental analysis and screened their biological activities. Molecular docking studies were also carried out by the software Arguslab 4.0.1. The synthesized compounds showed moderate to good biological activities both experimentally and theoretically.

Cell cycle inhibition, apoptosis, and molecular docking studies of the novel anticancer bioactive 1,2,4-triazole derivatives

2019 ◽  
Vol 31 (2) ◽  
pp. 691-699 ◽  
Author(s):  
Javad Ghanaat ◽  
Mohammad A. Khalilzadeh ◽  
Daryoush Zareyee ◽  
Mohammadreza Shokouhimehr ◽  
Rajender S. Varma
Keyword(s):  
Cell Cycle ◽  
Molecular Docking ◽  
Docking Studies ◽  
The Novel ◽  
Triazole Derivatives ◽  
Molecular Docking Studies ◽  
Cell Cycle Inhibition

Homology Modeling of Mus Musculus CDK5 and Molecular Docking Studies with Flavonoids

2017 ◽  
Vol 9 (6) ◽  
Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik
Keyword(s):  
Molecular Docking ◽  
3D Model ◽  
Structural Features ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Cyclin Dependent Kinase ◽  
Ligand Complex ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Cyclin Dependent Kinase 5

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.

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