In silico decryption of serotonin-receptor binding: local non-covalent interactions and long-range conformational changes.

ABSTRACT: Serotonin-receptor binding is the key step in the process behind serotonin functionality, including several psychological and physiological behaviours. This study is focused on identifying the main non-covalent interactions controlling the stability of serotonin-receptor complexes as well as the main conformational changes in the receptor due to serotonin-receptor binding using classical molecular dynamics simulations and quantum chemical calculations. A qualitative analysis based on two order parameters ((i) the centre of mass distance and (ii) the angle between the surface normals of each aromatic residue and serotonin in the binding site) on the serotonin-receptor complex trajectory suggests that the T-type stacking interaction is predominant in the binding site. Quantum chemical calcul

SUBMITTER: Mondal P 

PROVIDER: S-EPMC9057181 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature