Amal Alotaibi

Targeting Ebola Virus VP30 with Quercetin Derivatives: An Integrated Molecular Docking, MD Simulation, ADMET, and DFT Study

D1 and D2 derivatives have good drug-like and safety profiles, while their bioavailability is moderate with the possibility of nephrotoxicity, and density functional theory calculations showed that both analogues have favorable electronic structures, such as a low HOMO-LUMO gap and lowest unoccupied molecular orbital,...