Identification of new small molecules as dual FoxM1 and Hsp70 inhibitors using computational methods.

ABSTRACT:

Background and purpose

FoxM1 and Hsp70 proteins are highly expressed in many cancers. Thus, their inhibition serves as Bonafede targets in cancer treatment.

Experimental approach

FDI-6, an inhibitor of FoxM1, was selected as a template, and based on its structure, a new library from the ZINC database was obtained. Virtual screening was then performed using the created pharmacophore model. The second virtual screening phase was conducted with molecular docking to get the best inhibitor for both FoxM1 and Hsp70 active sites. In silico, ADMET properties were also calculated. Finally, molecular dynamics simulation was performed on the best ligand, ZINC1152745, for both Hsp70 and FoxM1 proteins during 100 ns.

Findings / results

The results of this study indicated th

SUBMITTER: Alimardan Z 

PROVIDER: S-EPMC9872178 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature