Elucidating the Biological Potential of 4′-Bromo-5-(furan-2-yl)-1, 6-dihydro-[1,1′-biphenyl]-3(2H)-one: Intermolecular Interactions and Insights into Its Anti-Ebola Activity

This study explores the potential of synthesized and crystallized 4[Formula: see text]-bromo-5-(furan-2-yl)-1,6-dihydro-[1,1[Formula: see text]-biphenyl]-3(2H)-one (BFDhB) against Ebola virus disease (EVD). We performed computational optimization using B3LYP-GD3 at the aug-cc-pVDZ level of the theory. Hirshfeld plots reveal that the predominant interactions in these molecules are H[Formula: see text]H (34.2%), O[Formula: see text]H (19.6%), C[Formula: see text]H (22.4%), H[Formula: see text]Br (16.3%), C[Formula: see text]Br (3.7%), C[Formula: see text]C (1.9%), C[Formula: see text]O (1.3%) and O[Formula: see text]Br (0.6%). The compounds showed significant biological potential, forming insightful bonding interactions with Ebola virus proteins, resulting in a binding affinity of −7.3 kcal/mol with protein 5HJ3 and −6.0 kcal/mol with protein 5T3T. The compound also formed three hydrogen bonds with 5HJ3 and two hydrogen bonds with the protein 5T3T. In silico drug likeness predicted a high gastrointestinal absorption rate, BBB permeance and positive lead likeness. The study presents BFDhB as a lead compound for consideration as a therapeutic option for Ebola, pending further experimental findings.