Digoxin's Intermolecular Dance and Docking Characteristics of Other Specific Ligands

The study was initiated after long-term clinical observations by the author that digoxin can prevent autoimmune disorders and has anticancer properties with immunological regulation benefits in addition to its standard use in heart failure and atrial fibrillation scenarios. Since it has narrow therapeutic effects, it is not widely used, and often there is a reluctance to use it in routine. The study was conducted to identify the repurposing potential and docking characteristics of digoxin and certain ligands, and another molecule designed by the author. These ligands include digoxin, ashwaghandhalonide, withaferin, arjunolic acid, levosimenden, glimepiride, and pycnogenol. The newly designed molecule by the author was named Innma. The docking scores and the binding affinity were studied through a blind-docking method manually by the author using CBdock2 through AutoDock Vina in 80 target proteins encompassing various systems. The results are presented in the accompanying (.zip) file below. Digoxin showed very good docking properties among the molecules, and it also has excellent cell localisation characteristics theoretically, and it appears to excel in docking or binding properties compared to other tested ligands. Further in-depth analysis is required for a better understanding of the binding properties of the ligands and their benefits. The results are preliminary, and molecular dynamics needs to be performed to further characterise and evaluate the observed interactions.