Computational analysis of complement inhibitor compstatin using molecular dynamics.

ABSTRACT: The complement system plays a major role in human immunity, but its abnormal activation can have severe pathological impacts. By mimicking a natural mechanism of complement regulation, the small peptide compstatin has proven to be a very promising complement inhibitor. Over the years, several compstatin analogs have been created, with improved inhibitory potency. A recent analog is being developed as a candidate drug against several pathological conditions, including COVID-19. However, the reasons behind its higher potency and increased binding affinity to complement proteins are not fully clear. This computational study highlights the mechanistic properties of several compstatin analogs, thus complementing previous experimental studies. We perform molecular dynamics simulations involving

SUBMITTER: Devaurs D 

PROVIDER: S-EPMC8851517 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature