Crystallographic Principal Modulation and Metal Core – Crystal Structure Exchangeable: Computational And Molecular Docking Simulation

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Abstract Keeping in mind, the structural analysis can be modified and regulated with computational background then advances in complex structural analysis thereof. Crystallographic data of metal complexes can be modulated to form a huge number of other metal complexes that can be synthesized and applied in recent further fields. The crystal structure of Pd complex was studied as previously reported and identified to be exchanged with other metals such Zn and Ni. DFT methodology was applied to investigate the difference in electronic properties of these complexes-exchangeable metals. Spectroscopic studies were performed to compare the difference in results. Hirschfeld surface analysis deeply illustrated the intermolecular contacts of the reported Pd crystal structure. Molecular docking simulation was applied on the previously synthesized complex and the investigated ones using E-coli protein target with comparison in details.

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