Scientific seminar of post-doc Subramani Karthikeyan «Understanding the binding information of 1-imino-1,2-dihydropyrazino[1,2-a]indol-3(4H)-one with bovine serum albumin and 5-hydroxytryptamine receptor 1B using computational approach»

Scientific seminar of post-doc Subramani Karthikeyan «Understanding the binding information of 1-imino-1,2-dihydropyrazino[1,2-a]indol-3(4H)-one with bovine serum albumin and 5-hydroxytryptamine receptor 1B using computational approach»

The event passed
10 Sep 2019
Location
Moscow, Ordzhonikidze st., 3, room 102, Faculty of science
Contact person
Knyazeva Elena
About the event

The present study was focused to understand the binding interaction mechanism of, a newly synthesized 1-imino-1,2-dihydropyrazino[1,2-a]indol-3(4H)-one compound in bovine serum albumin and 5-hydroxytryptamine receptor 1B using molecular docking and molecular dynamics simulation studies. The docking result shows that 1-imino-1,2-dihydropyrazino[1,2-a]indol-3(4H)-one compound have good binding affinity with both bovine serum albumin and 5-hydroxytryptamine receptor 1B microenvironment. Further, the best binding poses were taken for molecular dynamics studies and the dynamic result shows that the 1-imino-1,2-dihydropyrazino[1,2-a]indol-3(4H)-one compound was stable in both bovine serum albumin and 5-hydroxytryptamine receptor 1B complex system during the 50 ns simulation.   

Figure shows 2D chemical structure of 1-imino-1,2-dihydropyrazino[1,2-a]indol-3(4H)-one compound with bovine serum albumin (BSA) and 5-hydroxytryptamine receptor 1B.
 

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