scholarly journals Computational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity

2021 ◽  
Vol 8 (1) ◽  
pp. 154-161
Author(s):  
Mahankali Sravani ◽  
Akash Kumaran ◽  
Aditi Tulshiram Dhamdhere ◽  
Nachimuthu Senthil Kumar
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Complex Compounds ◽  
Potential Drug ◽  
Drug Molecule ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Almost All ◽  
Molecular Docking Analysis ◽  
Computational Molecular Docking

Various invitro and computational methods were implemented to evaluate the anticancer potential of anthocyanidins, namely cyanidin, malvidin, delphinidin, peonidin, pelargonidin, and petunidin. These anthocyanidins were docked with CDK-2, CDK-6 and IGF-1R kinase proteins. Additionally, known inhibitors (KIs) such as SU9516, Palbociclib, OSI-906 are compared with their respective macromolecules, including, CDK-2, CDK-6 and IGF-1R kinase, in to compare results of the study based on Lipinski rule of 5.  The Auto Dock Tool (Autodock 4) was used for molecular docking, and the docked complex compounds were visualised and interpreted using the Bio via Discovery Studio 2020 client. The Docking results obtained showed a very good inhibitory binding to almost all the selected cancer proteins, and these compounds might be a potential drug molecule.

scholarly journals Identification of potential drug target in malarial disease using molecular docking analysis

2020 ◽  
Vol 27 (12) ◽  
pp. 3327-3333
Author(s):  
Jesudass Joseph Sahayarayan ◽  
Kulanthaivel Soundar Rajan ◽  
Mutharasappan Nachiappan ◽  
Dhamodharan Prabhu ◽  
Ravi Guru Raj Rao ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Target ◽  
Potential Drug Target ◽  
Potential Drug ◽  
Docking Analysis ◽  
Molecular Docking Analysis

Design, synthesis, anticancer activity and molecular docking analysis of novel dinitrophenylpyrazole bearing 1,2,3-triazoles

2021 ◽  
pp. 130865
Author(s):  
Kotyada Suryanarayana ◽  
Alice Rinky Robert ◽  
Nagaraju Kerru ◽  
Thangaiyan Pooventhiran ◽  
Renjith Thomas ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Design Synthesis ◽  
Docking Analysis ◽  
Molecular Docking Analysis

Ligand-Based Computational Molecular Docking Analysis

2021 ◽  
pp. 73-89
Author(s):  
Sheikh Arslan Sehgal ◽  
Rana Adnan Tahir ◽  
Muhammad ` Waqas
Keyword(s):  
Molecular Docking ◽  
Docking Analysis ◽  
Molecular Docking Analysis ◽  
Computational Molecular Docking

scholarly journals Mechanism of Cordyceps Cicadae in Treating Diabetic Nephropathy Based on Network Pharmacology and Molecular Docking Analysis

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Yi Qian ◽  
Xin Sun ◽  
Xin Wang ◽  
Xin Yang ◽  
Mengyao Fan ◽  
...  
Keyword(s):  
Diabetic Nephropathy ◽  
Molecular Docking ◽  
Docking Studies ◽  
New Drugs ◽  
Network Pharmacology ◽  
Active Components ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Cordyceps Cicadae ◽  
Molecular Docking Analysis

Objective. To systematically study the mechanism of cordyceps cicadae in the treatment of diabetic nephropathy (DN) with the method of network pharmacology and molecular docking analysis, so as to provide theoretical basis for the development of new drugs for the treatment of DN. Methods. TCMSP, Symmap, PubChem, PubMed, and CTD database were used to predict and screen the active components and therapeutic targets for DN. The network of active components and targets was drawn by Cytoscape 3.6.0, the protein-protein interaction (PPI) was analyzed by the STRING database, and the DAVID database was used for the enrichment analysis of intersection targets. Molecular docking studies were finished by Discovery Studio 3.5. Results. A total of 36 active compounds, including myriocin, guanosine, and inosine, and 378 potential targets of cordyceps cicadae were obtained. PPI network analysis showed that AKT1, MAPK8, and TP53 and other targets were related to both cordyceps cicadae and DN. GO and KEGG pathway analysis showed that these targets were mostly involved in R-HSA-450341, 157.14-3-3 cell cycle, and PDGF pathways. Docking studies suggested that myriocin can fit in the binding pocket of two target proteins (AKT1 and MAPK8). Conclusion. Active ingredients of cordyceps cicadae such as myriocin may act on DN through different targets such as AKT1, MAPK8, and TP53 and other targets, which can help to develop innovative drugs for effective treatment of DN.

Synthesis, computational molecular docking analysis and effectiveness on tyrosinase inhibition of kojic acid derivatives

2019 ◽  
Vol 88 ◽  
pp. 102950 ◽  
Author(s):  
Gülşah Karakaya ◽  
Aslı Türe ◽  
Ayşe Ercan ◽  
Selin Öncül ◽  
Mutlu Dilsiz Aytemir
Keyword(s):  
Molecular Docking ◽  
Kojic Acid ◽  
Tyrosinase Inhibition ◽  
Docking Analysis ◽  
Molecular Docking Analysis ◽  
Computational Molecular Docking

scholarly journals Cytotoxicity and molecular docking analysis of racemolactone I, a new sesquiterpene lactone isolated from Inula racemosa

2021 ◽  
Vol 59 (1) ◽  
pp. 943-954
Author(s):  
Perwez Alam ◽  
Rama Tyagi ◽  
Mohammad Abul Farah ◽  
Md. Tabish Rehman ◽  
Afzal Hussain ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Sesquiterpene Lactone ◽  
Docking Analysis ◽  
Inula Racemosa ◽  
Molecular Docking Analysis
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