1. bookVolume 14 (2021): Issue 1 (January 2021)
Journal Details
License
Format
Journal
eISSN
1339-3065
First Published
10 Dec 2012
Publication timeframe
2 times per year
Languages
English
access type Open Access

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

Published Online: 09 Dec 2021
Volume & Issue: Volume 14 (2021) - Issue 1 (January 2021)
Page range: 97 - 104
Journal Details
License
Format
Journal
eISSN
1339-3065
First Published
10 Dec 2012
Publication timeframe
2 times per year
Languages
English
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

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