Epidemiology: Open Access
Open Access

Abstract

T he aim of the present research was to study the anticancer effects of Aspergillus niger (A.niger) RNase and Phytol of Nymphaea pubescens . We found that RNase (A.niger RNase) and Phytol significantly and dose dependently inhibited invasiveness of breast cancer cell line MDA MB 231 by 55 % (P<0.01) at 1 μM concentration. At a concentration of 2 μM, the anti invasive effect of the enzyme increased to 90% (P<0.002). Keeping the aim to determine molecular level interactions (molecular simulations and protein docking) of human actin with A.niger RNase and Phytol of Nymphaea pubescens . 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 and Phytol of Nymphaea pubescens by energy minimization (EM) and molecular dynamics (MD) simulations using 43A2 force field of Gromacs96 implemented in the Gromacs 4.0.5 package, finally the interaction energies were calculated by protein- protein, protin-ligand docking using the HEX and autodock respectively. These in-vitro and in-silico structural studies prove the effective inhibition of actin activity by A.niger RNase Phytol of Nymphaea pubescens in neoplastic cells and thereby provide new insights for the development of novel anti cancer drugs. Keywords: A. niger RNase, Phytol of Nymphaea pubescens , Anticancer therapeutics, cancer celllines, Gromacs 4.0.5, HEX server, Human actin, Protein docking

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