scholarly journals Dasatinib–SIK2 Binding Elucidated by Homology Modeling, Molecular Docking, and Dynamics Simulations

ACS Omega ◽  
2021 ◽  
Author(s):  
Mingsong Shi ◽  
Lun Wang ◽  
Penghui Li ◽  
Jiang Liu ◽  
Lijuan Chen ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Homology Modeling ◽  
Dynamics Simulations ◽  
Molecular Docking And Dynamics

Molecular docking and dynamics simulations of novel drug targets

2021 ◽  
pp. 79-131
Author(s):  
Jangampalli Adi Pradeepkiran ◽  
Manne Munikumar ◽  
Kanipakam Hema ◽  
Pradeep Natarajan ◽  
S.B. Sainath
Keyword(s):  
Molecular Docking ◽  
Drug Targets ◽  
Dynamics Simulations ◽  
Novel Drug ◽  
Molecular Docking And Dynamics ◽  
Novel Drug Targets

Exploring the binding properties of agonists interacting with human TGR5 using structural modeling, molecular docking and dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (19) ◽  
pp. 14202-14213 ◽  
Author(s):  
Thangaraj Sindhu ◽  
Pappu Srinivasan
Keyword(s):  
Molecular Docking ◽  
Binding Site ◽  
Type Ii Diabetes ◽  
Computational Study ◽  
Structural Modeling ◽  
Type Ii ◽  
Binding Properties ◽  
Pharmacological Target ◽  
Dynamics Simulations ◽  
Molecular Docking And Dynamics

TGR5, act as a potential pharmacological target in the treatment of type II diabetes. In the computational study, structural modeling and binding site prediction of TGR5 receptor was performed. Two well-known agonists of TGR5 used to investigate the mode and mechanism of binding.

Inhibition of the ATPase Domain of Human Topoisomerase IIa on HepG2 Cells by 1, 2-benzenedicarboxylic Acid, Mono (2-ethylhexyl) Ester: Molecular Docking and Dynamics Simulations

2019 ◽  
Vol 19 (6) ◽  
pp. 495-503 ◽  
Author(s):  
Jemimah Naine Selvakumar ◽  
Subathra Devi Chandrasekaran ◽  
George Priya C. Doss ◽  
Thirumal D. Kumar
Keyword(s):  
Molecular Docking ◽  
Hepg2 Cells ◽  
Flow Cytometric Analysis ◽  
Dynamics Simulation ◽  
Benzenedicarboxylic Acid ◽  
Bioassay Guided Fractionation ◽  
Marine Streptomyces ◽  
Dynamics Simulations ◽  
Molecular Docking And Dynamics

Background: The major attention has been received by the natural products in the prevention of diseases due to their pharmacological role. Objective: The major focus of the study was to search for highly potential anti-cancer compounds from marine Streptomyces sp. VITJS4 (NCIM No. 5574). Methods: Cytotoxic assay was examined by MTT assay on HepG2 cells. Bioassay-guided fractionation of the ethyl acetate extract from the fermented broth led to the isolation of the compound. The lead compound structure was elucidated by combined NMR and MS analysis, and the absolute configuration was assigned by extensive spectroscopic analysis. Results: On the basis of spectroscopic data, the compound was identified as 1, 2 benzenedicarboxylic acid, mono 2-ethylhexyl (BMEH). The compound exhibited in vitro anticancer potential against liver (HepG2) cancer cells. Based on the flow cytometric analysis, it was evident that the BMEH was also effective in arresting the cell cycle at G1 phase. Further, the Western blotting analysis confirmed the down-regulation of Bcl-2 family proteins, and activation of caspase-9 and 3. The molecular docking and dynamics simulation were performed to reveal the activity of the compound over a time period of 10ns. From the molecular dynamics studies, it was found that the stability and compactness were attained by the protein by means of the compound interaction. Conclusion: This study highlights our collaborative efforts to ascertain lead molecules from marine actinomycete. This is the first and foremost report to prove the mechanistic studies of the purified compound 1, 2-benzene dicarboxylic acid, mono(2-ethylhexyl) ester isolated from marine Streptomyces sp.VITJS4 against HepG2 cells.

Design of novel PhMTNA inhibitors, targeting neurological disorder through homology modeling, molecular docking, and dynamics approaches

2019 ◽  
Vol 39 (1) ◽  
pp. 28-38 ◽  
Author(s):  
Prajisha Jayaprakash ◽  
Jayashree Biswal ◽  
Sureka Kanagarajan ◽  
Dhamodharan Prabhu ◽  
Prerana Gogoi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Homology Modeling ◽  
Neurological Disorder ◽  
Molecular Docking And Dynamics
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