Abstract

SCREENING OF POTENTIAL PHYTOCHEMICALS AGAINST PROTEASE OF VARICELLA ZOSTER VIRUS – AN IN SILICO APPROACH

Angamuthu Divyadarshini, Purushothaman Indu, Swaminathan Rajarajan* and Ramachandran Sridhar

ABSTRACT

The capsid assembly of Varicella Zoster Virus (VZV) is accomplished by protease, a major protein involved in the late event of virus multiplication. VZV’s ability to develop resistance towards the existing drug acyclovir demands the need of potential antiviral drugs. This study was designed with an idealistic approach of suggesting phytochemicals as possible antiviral drugs through in silico virtual screening by choosing protease as an alternate drug target to battle the drug resistance in VZV. The phytochemicals were retrieved from different databases and were subjected to drug likeliness using molinspiration. The protease structure 1VZV was retrieved from PDB and docking analysis was performed for different phytochemicals and standard antivirals using igemdock. The effective phytochemicals were scrutinized based on the interaction score and further analysed for their bioavailability and toxicity. Virtual screening analysis had revealed five phytochemicals to be interacting in the active site of VZV protease. The preeminent phytochemical Erysenegalensein E had interaction energy of -114. 47 which share hydrogen bond with the aminoacid ILE with respect to the position 62 and 64. Besides higher log P value, it had a better bioavailability and found to be non toxic as well. Our study suggests that phytochemical Erysenegalensein E could be a potent antiviral drug by inhibiting Varicella Zoster Virus in the late event of viral multiplication. This in silico prediction needs further In vitro and In vivo confirmation in particular to drug resistant VZV isolates.

Keywords: Varicella Zoster Virus, protease, phytochemicals, virtual screening, In Silico.