Computational insights into the aggregation mechanism of human calcitonin.

ABSTRACT: Human calcitonin (hCT) is a peptide hormone that regulates calcium homeostasis, but its abnormal aggregation can disrupt physiological functions and increase the risk of medullary thyroid carcinoma. To elucidate the mechanisms underlying hCT aggregation, we investigated the self-assembly dynamics of hCT segments (hCT_1-14, hCT_15-25, and hCT_26-32) and the folding and dimerization of full-length hCT_1-32 through microsecond atomistic discrete molecular dynamics (DMD) simulations. Our results revealed that hCT_1-14 and hCT_26-32 predominantly existed as isolated monomers with transient small-sized olig

SUBMITTER: Huang F 

PROVIDER: S-EPMC12459280 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature