Computational Study of Molecular Mechanism for the Involvement of Human Serum Albumin in the Renin-Angiotensin-Aldosterone System.

ABSTRACT: Human serum albumin (HSA) is an endogenous inhibitor of angiotensin I-converting enzyme (ACE) and, thus, plays a key role in the renin-angiotensin-aldosterone system (RAAS). However, little is known about the mechanism of interaction between these proteins, and the structure of the HSA-ACE complex has not yet been obtained experimentally. The purpose of the presented work is to apply computer modeling methods to study the interaction of HSA with ACE in order to obtain preliminary details about the mechanism of their interaction. Ten possible HSA-ACE complexes were obtained by the procedure of macromolecular docking. Based on the number of steric and polar contacts between the proteins, three leading complexes were selected, the stabilities of which were then tested by molecular dynamics (M

SUBMITTER: Belinskaia DA 

PROVIDER: S-EPMC11476573 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature