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DFT investigation and molecular docking studies on dinuclear metal carbonyls containing pyridyl ligands with alkyne unit

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CO-releasing (CORM) complexes ([(CO)4LW]2(μ-DPB) (L = CO, PMe3, P(OMe)3, PPh3 and P(OPh)3) were optimized using various methods and basis sets. The most suitable level according to the correlation between the calculated and experimental structural parameters was found at B3LYP/LANL2DZ/6-31G(d)level for [(CO)4LW]2(μ-DPB) [L = CO, PPh3, P(OPh)3]. [(CO)4LW]2(μ-DPB) (L = PMe3, P(OMe)3) are hypothetical complexes which have been not synthesized yet. Experimental IR, NMR and UV–Vis spectra for [(CO)4LW]2(μ-DPB) [L = CO, PPh3, P(OPh)3] were compared with the calculated values. At the same time, IR, 1H-NMR chemical shift values and UV–Vis spectra were estimated for the hypothetical complexes. Polarizability (α) and first hyperpolarizability (β0) values were calculated for nonlinear optical properties (NLO). To investigate the therapeutic effects of complexes such as CO-releasing reagents, the target protein was identified as the empty coordination domain in the data bank and the soluble sGC and hemoglobin coordination code was determined as PDB ID:2O0G and molecular docking was performed between target protein and mentioned complexes. The calculated structural parameters, stretching frequencies, 1H-NMR chemical shift values and UV–Vis spectra for [(CO)4LW]2(μ-DPB) [L = CO, PPh3, P(OPh)3] complexes were found to be in agreement with the experimental values. When the [(CO)4LW]2(μ-DPB) (L = PMe3, P(OMe)3) complexes are synthesized, it is considered that there will be a good fit between the experimental results and the calculated values. All complexes can be used as optical material according to their polarizability (α) and first hyperpolarizability (β0) values. In addition, the binding energy of the [(CO)5W]2(μ-DPB), [(CO)4PMe3W]2(μ-DPB), [(CO)4P(OMe)3W]2(μ-DPB), [(CO)4PPh3W]2(μ-DPB) and [(CO)4P(OPh)3W]2(μ-DPB) complexes to the target protein was calculated to be − 385.18, − 423.89, − 496.95, − 479.73 and − 538.31 kcal/mol, respectively.

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This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).

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Correspondence to Sultan Erkan.

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Erkan, S., Karakaş, D. DFT investigation and molecular docking studies on dinuclear metal carbonyls containing pyridyl ligands with alkyne unit. Chem. Pap. 73, 2387–2398 (2019).

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