|Title||VIRTUAL SCREENING & MOLECULAR DOCKING OF GLYCOPROTEIN B INHIBITOR AS A TREATMENT OF HERPES SIMPLEX VIRUS 1|
Smriti Singh, Vinod Kumar Jatav & Sunita Sharma
Madhav Institute of Technology and Science, Gwalior, India
Herpes simplex virus type 1 (HSV-1) is a member of the herpesviridae, which causes a variety of human viral diseases globally. Although a series of antiviral drugs are available for the treatment of HSV infection yet the development of more effective novel antiviral agents and novel way of inhibition of HSV-1 infection is required due to resistance and various side effects of the existing drugs. For viral entry into the host cell membrane, the formation of fusion pore is essential and fusion complex (gB-gH-gL complex) facilitates the formation of fusion pore. In this study, molecular docking of natural compounds from the family of flavonoids and terpenoids was done with domain II of glycoprotein gB using Autodock 4.2 and finally 5,7,2',3'-Tetrahydroxyflavone (CID 5321864) was chosen as most appropriate ligand for inhibition of gB-gH-gL complex formation based on minimum inhibition constant (120.74 μM), binding energy (-5.53 Kcal/mol) & ADME properties which can be further validated on animal models to use it as an improved medicine to treat HSV.