Computational Drug Discovery Targeting Herpes: Virtual Screening and Molecular Docking Analysis of Potential Antiviral Compounds

The herpes simplex virus (HSV), which causes recurring viral reactivation and chronic infections, poses a threat to global health. The hunt for additional potent therapeutic possibilities is nevertheless vital despite the availability of antiviral medications. In order to find possible antiviral drugs against HSV, this work makes use of computational drug discovery tools, including molecular docking virtual screening. Two viral proteins, UL 42 (PDB ID: 1DML) and thymidine kinase (PDB ID: 1KI6), were chosen as targets, and docking studies were carried out using two ligands, floxuridine and foscarnet. In contrast, to foscarnet’s affinity for thymidine kinase (- 5.1 kcal/mol), floxuridine showed greater interactions with UL42 (-6.9 kcal/mol), according to binding affinity calculations, indicating that floxuridine is a more effective antiviral candidate. Both drugs’ good pharmacokinetic characteristics were validated by Swiss ADME analysis, which further highlighted their strong gastrointestinal absorption and adherence to Lipinski’s Rule of Five, indicating possible oral bioavailability. ProTox-II toxicity evaluations, however, showed that both ligands had hepatotoxicity hazards, with floxuridine showing less neurotoxicity and respiratory toxicity issues than foscarnet. The paper lays the groundwork for additional experimental validation by highlighting the effectiveness of computational techniques in antiviral medication discovery. Floxuridine is a viable treatment candidate against HSV because of its excellent binding affinity and pharmacokinetic characteristics. To confirm its antiviral activity and guarantee safety for therapeutic applications, further studies should investigate in vitro and in vivo assessments.