Molecular docking and dynamics simulations of A.niger RNase from Aspergillus niger ATCC26550: for potential prevention of human cancer

作者：Kumar Gundampati Ravi; Chikati Rajasekhar; Pandrangi Santhi Latha; Kandapal Manoj; Sonkar Kirti; Gupta Neeraj; Mulakayala Chaitanya; Jagannadham Medicherla V; Kumar Chitta Suresh; Saxena Sunita; Das Mira Debnath^*

来源：Journal of Molecular Modeling, 2013, 19(2): 613-621.

DOI：10.1007/s00894-012-1587-9

• A. niger RNase
• Anticancer therapeutics
• Dynamics
• Gromacs 4.0.5
• HEX server
• Human actin
• Protein docking

The aim of the present research was to study the anticancer effects of Aspergillus niger (A.niger) RNase. We found that RNase (A.niger RNase) significantly and dose dependently inhibited invasiveness of breast cancer cell line MDA MB 231 by 55 % (P %26lt; 0.01) at 1 mu M concentration. At a concentration of 2 mu M, the anti invasive effect of the enzyme increased to 90 % (P %26lt; 0.002). Keeping the aim to determine molecular level interactions (molecular simulations and protein docking) of human actin with A.niger RNase we extended our work in-vitro to in-silico studies. To gain better relaxation and accurate arrangement of atoms, refinement was done on the human actin and A.niger RNase by energy minimization (EM) and molecular dynamics (MD) simulations using 43A(2) force field of Gromacs96 implemented in the Gromacs 4.0.5 package, finally the interaction energies were calculated by protein-protein docking using the HEX. These in vitro and in-silico structural studies prove the effective inhibition of actin activity by A.niger RNase in neoplastic cells and thereby provide new insights for the development of novel anti cancer drugs.

• 出版日期2013-2
• 单位河北医科大学