Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

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

Özgehan Cansu Gülcü *, Elvan Üstün

Department of Chemistry, Faculty of Art and Science, Ordu University, 52200, Ordu, Turkey

E-mail: * elvanustun@odu.edu.tr

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).

Keywords: CORMs, DFT/TDDFT, Manganese complexes, Molecular docking, Myoglobin Assay

Acta Chimica Slovaca, Vol. 14, No. 1, 2021, pp. 97—104, DOI: 10.2478/acs-2021-0012