ABSTRACT: Present study is based on the investigation of molecular dynamics and molecular docking analysis in detail of the title molecule entitled with “Ethyl benzoate (C9H10O2) ” [ETBEN] bearing anticarcinogenic effect using quantum computational method. A molecular dynamics simulation of 100 ns was performed, assessing models through RMSD, RMSF, Rg, PC1-PC2-PLOT metrics, and the MMPBSA/MMGBSA tool was employed for calculating free energy. The proteins 1W7C and 5XNW have undergone molecular docking analysis with the title molecule ETBEN to examine the possible bioactive properties.
Keywords: Ethyl benzoate, [C9H10O2], Molecular dynamics simulations; DFT; Molecular Dynamics simulation
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