<abstract xmlns="http://www.w3.org/1999/xhtml">

Many metal carbonyl complexes have been synthesized and analyzed as CO-releasing agents. As in many bioactivity assays, differences between in-vitro and in-vivo studies in Myoglobin Assay have been observed. Adjustment of in-vitro conditions to in-vivo conditions is one way to overcoming this problem. Changing the conditions of each in-vivo assay is not possible considering the available grant, material, and labor facilities. In-silico methods are suitable as they provide better in-vitro conditions before experimental procedures. A method which is easy to employ on a basic computer could be more suitable to observe the assay convergence. In this study, global reactivity descriptors were used as an approach to investigate pH differences in myoglobin assay. Global reactivity descriptors of the molecules were compared with myoglobin assay results at different pH values and molecular docking results performed with optimized molecules in different solvents. The following complexes were studied: [Mn(CO)3(bpy)(L)]PF6 (bpy: 2,2-bipyridyl, L: benzylbenzimidazole, 4-chlorobenzylbenzimidazole).
</abstract>

Many metal carbonyl complexes have been synthesized and analyzed as CO-releasing agents. As in many bioactivity assays, differences between in-vitro and in-vivo studies in Myoglobin Assay have been observed. Adjustment of in-vitro conditions to in-vivo conditions is one way to overcoming this problem. Changing the conditions of each in-vivo assay is not possible considering the available grant, material, and labor facilities. In-silico methods are suitable as they provide better in-vitro conditions before experimental procedures. A method which is easy to employ on a basic computer could be more suitable to observe the assay convergence. In this study, global reactivity descriptors were used as an approach to investigate pH differences in myoglobin assay. Global reactivity descriptors of the molecules were compared with myoglobin assay results at different pH values and molecular docking results performed with optimized molecules in different solvents. The following complexes were studied: [Mn(CO)3(bpy)(L)]PF6 (bpy: 2,2-bipyridyl, L: benzylbenzimidazole, 4-chlorobenzylbenzimidazole).

A simple theoretical approach to converging of Myoglobin-Assay with different pH values

Department of Chemistry, Faculty of Art and Science

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Many metal carbonyl complexes have been synthesized and analyzed as CO-releasing agents. As in many bioactivity assays, differences between in-vitro and...

A simple theoretical approach to converging of Myoglobin-Assay with different pH values

Publicado en línea: 09 dic 2021

Páginas: 97 - 104

DOI: https://doi.org/10.2478/acs-2021-0012

Palabras clave
CORMs, DFT/TDDFT, manganese complexes, molecular docking, Myoglobin Assay

© 2021 Özgehan Cansu Gülcü et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

A simple theoretical approach to converging of Myoglobin-Assay with different pH values

Publicado en línea: 09 dic 2021

Páginas: 97 - 104

DOI: https://doi.org/10.2478/acs-2021-0012

Palabras claveCORMs, DFT/TDDFT, manganese complexes, molecular docking, Myoglobin Assay

© 2021 Özgehan Cansu Gülcü et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Palabras clave
CORMs, DFT/TDDFT, manganese complexes, molecular docking, Myoglobin Assay