Screening Possible Drug Molecules for Covid-19. The Example of Vanadium (III/IV/V) Complex Molecules with Computational Chemistry and Molecular Docking.

Abstract

After the Covid-19 pandemic and the aggressively infection control measures taken by the governments in the whole world, the need for a rapid pharmaceutical solution was more that necessary. The computer aided chemistry and molecular docking is a rapid tool to drug screening and investigation. Moreover, more metal based drugs are tested daily by research institutes for their antiviral activity. Here, we used theoretical studies on previously published biological active complex molecules of vanadium as an example of evaluating possible drug candidates before entering the laboratory. Our findings suggest that theoretical investigation should always precede on drug discovery.

Metal Complexes and Their Potential Therapeutic Role Against COVID-19: Recent Developments in Drug Designing

“…Many computational tools are available that are frequently used in research to gauge the activity of chemical compounds based on an understanding of the drug and its target structure. In this respect, vanadium complexes were screened and found to be effective against COVID-19 [10]. Recently, copper complexes of two ligands, including chloroquine and hydroxychloroquine, were prepared, characterized by various techniques such as X-ray diffraction, spectroscopy, and thermal analysis, and screened via in silico method.…”

Exploring the Role of Heavy Metals and Their Derivatives on the Pathophysiology of COVID-19

“…Also, due to their nuclear properties, they can be a suitable contrast agent that can be used in imaging and better detection of radiological images [116]. Vanadium-based drugs are considered today because they are both less toxic and can have biological activities such as anti-diabetic and anti-cancer properties [117]. Due to vanadium compounds stimulate and activate T cells, they may improve the immune system against coronavirus.…”

Potential Molecular Interaction of Nutmeg’s (Myristica fragrans) Active Compound via Activation of Caspase-3

“…Molecular docking provides many advantages, including the ability to evaluate large compound databases at a lower cost than experiments (Vlasiou & Pafti, 2021). The optimal structure is utilized to forecast the constituent probable mode and find the direction of the ideal pose using molecular modeling (Lin et al, 2020).…”