Discovering the Potential of Natural Remedies in Post COVID-19 Complications Based on In Silico Techniques

The document explores the use of natural compounds as potential treatments for post-COVID-19 complications through in silico techniques, such as molecular docking and dynamics simulations. The study specifically looked at the interactions between five natural compounds (Allicin, Berberine, Epigallocatechin, Rosmarinic acid, and Withaferin-A) and four key proteins associated with COVID-19 (ACE, IL-6, NADPH Oxidase, and TNF-α). Withaferin-A demonstrated the strongest potential, showing the lowest binding energy with all proteins, indicating strong interactions. The compounds generally had favorable drug-like properties, with good solubility and permeability, and most followed Lipinski's rule of five, suggesting good bioavailability. However, Berberine showed AMES toxicity and potential hepatotoxicity, while Allicin could cause skin hypersensitivity. The study concludes that Withaferin-A and Berberine are promising for further research, despite some variations in their drug-like properties and potential side effects.