Tegument based in-silico Drug Targeting of Herpes Simplex Virus-1

Alpha Trans Inducing Factor (a-TIF) is a herpes simplex virus type 1 (HSV-1) virion tegument protein present in the tegument layer between the capsid and the envelope, in association with cellular proteins and trans-activated viral activities. a-TIF stimulates the transcription of HSV-1 Immediate Early genes during lytic virus replication. The presence or absence of functional a-TIF protein in vivo is always associated with viral activities. Its role behind latent HSV-1 infection is ambiguous. No drug is designed for HSV till now based on this protein and thus its conformational details can be very important for drug designing purpose. Methods. Docking studies on this protein becomes logical. Four different ligand molecules viz. Adenosine-3'-5'-Diphosphate, P1-(5'-Adenosyl) P4-(5'-(2'-Deoxy-Thymidyl)) Tet-raphosphate, 9-Hydroxymethylguanine, 9-(4-Hydroxybutyl)-N2-Phenylguanine were screened for the study. Results. P1-(5'-Adenosyl) P4-(5'-(2'-Deoxy-Thymidyl) Tetraphophate was found to be the best ligand as it showed the lowest docking energy of - 9.238 kcal/mol. Conclusions. The best ligand was found to bind different sites of the a-TIF protein and hence can be utilized to combat HSV-1 successfully, with a synergistic effect of multiplicity of drug molecules on the target protein