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 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.