Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione (TCDBPAD) have been calculated theoretically to obtain optimized geometry, vibrational frequencies and corresponding vibrational assignments. Charge transfer within the molecule was evaluated using HOMO and LUMO analysis. By hyper-conjugative interaction and charge delocalisation which can be analysed using NBO analysis, we can understand about the stability of the molecule. By using DFT method Molecular electrostatic potential (MEP) was calculated. First hyperpolarizability values are calculated in order to check the non-linear optical activity. Using MD simulations, we have visualized the ALIE and Fukui functions. The degradation property of compound in presence of water was evaluated using RDF curves. By solubility parameter we have identified suitable excipient for the title compound. Molecular docking studies proved that the title compound can be used for the treatment of Cardiovascular and Cerebrovascular diseases.