Modeling the Closed and Open State Conformations of the GABAAIon Channel - Plausible Structural Insights for Channel Gating

2012 ◽  
Vol 52 (11) ◽  
pp. 2958-2969 ◽  
Author(s):  
R. S. K. Vijayan ◽  
Neha Trivedi ◽  
Sudipendra Nath Roy ◽  
Indrani Bera ◽  
Prabu Manoharan ◽  
...  
Keyword(s):  
Channel Gating ◽  
Structural Insights

scholarly journals New Structural insights into Kir channel gating from molecular simulations, HDX-MS and functional studies

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Charline Fagnen ◽  
Ludovic Bannwarth ◽  
Iman Oubella ◽  
Eric Forest ◽  
Rita De Zorzi ◽  
...  
Keyword(s):  
Channel Gating ◽  
Molecular Simulations ◽  
Functional Studies ◽  
Kir Channel ◽  
Hdx Ms ◽  
Structural Insights

scholarly journals Structural insights into Ca2+-activated long-range allosteric channel gating of RyR1

Cell Research ◽  
2016 ◽  
Vol 26 (9) ◽  
pp. 977-994 ◽  
Author(s):  
Risheng Wei ◽  
Xue Wang ◽  
Yan Zhang ◽  
Saptarshi Mukherjee ◽  
Lei Zhang ◽  
...  
Keyword(s):  
Long Range ◽  
Channel Gating ◽  
Structural Insights

Structural Insights into TRPV Channel Gating

2020 ◽  
Vol 34 (S1) ◽  
pp. 1-1
Author(s):  
Vera Moiseenkova-Bell
Keyword(s):  
Channel Gating ◽  
Structural Insights

scholarly journals Structural Insights into TRPV Channel Gating

2021 ◽  
Vol 35 (S1) ◽  
Author(s):  
Vera Moiseenkova‐Bell
Keyword(s):  
Channel Gating ◽  
Structural Insights

Binding Mechanism and Structural Insights into the Identified Protein Target of Covid-19 with In-Vitro Effective Drug Ivermectin

2020 ◽  
Author(s):  
Parth Sarthi Sen Gupta ◽  
Satyaranjan Biswal ◽  
Saroj Kumar Panda ◽  
Abhik Kumar Ray ◽  
Malay Kumar Rana
Keyword(s):  
Ternary Complex ◽  
Bound State ◽  
Molecular Target ◽  
Cooperative Interaction ◽  
Effective Drug ◽  
Rna Dependent Rna Polymerase ◽  
Protein Target ◽  
Ternary Complex Formation ◽  
Structural Insights

<p>While an FDA approved drug Ivermectin was reported to dramatically reduce the cell line of SARS-CoV-2 by ~5000 folds within 48 hours, the precise mechanism of action and the COVID-19 molecular target involved in interaction with this in-vitro effective drug are unknown yet. Among 12 different COVID-19 targets studied here, the RNA dependent RNA polymerase (RdRp) with RNA and Helicase NCB site show the strongest affinity to Ivermectin amounting -10.4 kcal/mol and -9.6 kcal/mol, respectively. Molecular dynamics of corresponding protein-drug complexes reveals that the drug bound state of RdRp with RNA has better structural stability than the Helicase NCB site, with MM/PBSA free energy of -135.2 kJ/mol, almost twice that of Helicase (-76.6 kJ/mol). The selectivity of Ivermectin to RdRp is triggered by a cooperative interaction of RNA-RdRp by ternary complex formation. Identification of the target and its interaction profile with Ivermectin can lead to more powerful drug designs for COVID-19 and experimental exploration. </p>

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