Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex.

ABSTRACT: In order to develop new anti-cancer drugs more efficiently and reduce side effects based on active drug targets, the virtual drug screening was carried out through the target of G-quadruplexes and 23 hit compounds were, thus, screened out as potential anticancer drugs. Six classical G-quadruplex complexes were introduced as query molecules, and the three-dimensional similarity of molecules was calculated by shape feature similarity (SHAFTS) method so as to reduce the range of potential compounds. Afterwards, the molecular docking technology was utilized to perform the final screening followed by the exploration of the binding between each compound and four different structures of G-quadruplex. In order to verify the anticancer activity of the selected compounds, compounds 1, 6 and 7 were c

SUBMITTER: Ouyang R 

PROVIDER: S-EPMC10222998 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature