The Molecular Mechanism of Human Voltage-Dependent Anion Channel 1 Blockade by the Metallofullerenol Gd@C₈₂(OH)₂₂: An In Silico Study.

ABSTRACT: The endohedral metallofullerenol Gd@C₈₂(OH)₂₂ has been identified as a possible antineoplastic agent that can inhibit both the growth and metastasis of cancer cells. Despite these potentially important effects, our understanding of the interactions between Gd@C₈₂(OH)₂₂ and biomacromolecules remains incomplete. Here, we study the interaction between Gd@C₈₂(OH)₂₂ and the human voltage-dependent anion channel 1 (hVDAC1), the most abundant porin embedded in the mitochondrial outer membrane (MOM), and a potential druggable target for novel anticancer therapeutics. Using in silico approaches, we observe that Gd@C₈₂(OH)₂₂ molecules can permeate and form stable interactions with the pore of hVDAC1. Further, thi

SUBMITTER: Wang X 

PROVIDER: S-EPMC8773804 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature