In silico approach: biological prediction of nordentatin derivatives as anticancer agent inhibitors in the cAMP pathway.

ABSTRACT: A combination of computational techniques has been carried out to predict the binding of nordentatin derivatives based on pyranocoumarin semi-synthesis with the target protein from the expression of the PDE4B gene. The inhibition of the cAMP pathway is the main target of anti-cancer drugs, which is responsible for uncontrolled cell division in cancer. Modeling was done using a combination of semi-empirical methods and the density functional theory (PM3-DFT/6-31G*/B3LYP) to obtain the optimal structure of a small ligand that could be modeled. Studies on the interaction of the ligands and amino acid residues on protein targets were carried out using a combination of molecular docking and molecular dynamic simulation. Molecular docking based on functional grid scores showed a very good native

SUBMITTER: Abdjan MI 

PROVIDER: S-EPMC9058016 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature