Dataset_Anti-Ebola Therapeutics and Rational Drug Design

The Ebola virus (EBOV) has been responsible for numerous outbreaks of hemorrhagic fever, resulting in high mortality rates across Africa. Due to the current absence of effective antiviral therapies, this study focused on computational approaches to evaluate potential inhibitors. Throug multiple comprehensive in silico techniques to analyze 12 small molecule inhibitors, specifically highlighting CA-074 as the most promising candidate. Key analyses included druglikeness evaluation, ADMET predictions, molecular docking and molecular dynamics simulations. Additionally, density functional theory (DFT) calculations were performed to explore the interaction energies between CA-074 and the Cathepsin B protein, its target in the viral replication process. Using the Molecular Fractionation with Conjugated Caps (MFCC) method, we gained a detailed understanding of the ligand-protein interactions, identifying key residues involved in the binding process molecular recognition. These findings provide a solid basis for the rational design of Cathepsin B inhibitors as potential therapeutic agents against EBOV.