Denovo Designing, Virtual Screening and Lead Optimization of Potential Drug Candidate for Herpes Disease
- *Corresponding Author:
- Monica Sharma
Department of Biotechnology
Delhi Technological University
Main Bawana Road
Shahbad Daulatpur, Delhi, India
E-mail: [email protected]
Received Date: September 26, 2015; Accepted Date: October 17, 2015; Published Date: October 24, 2015
Citation: Sharma M, Rawat P, Mehta A (2015) Denovo Designing, Virtual Screening and Lead Optimization of Potential Drug Candidate for Herpes Disease. J Microb Biochem Technol 7:367-373. doi:10.4172/1948-5948.1000240
Copyright: © 2015 Sharma M, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Herpes simplex virus (HSV1, HSV 2) is a neurotropic and neuroinvasive virus which becomes latent and causes a lifelong infection. HSV-1 and 2 produce infected cell protein (ICP)-47 against MHC class I antigen presentation pathway by inhibiting the transporter associated with antigen processing (TAP). ICP 47 is also responsible for evasive nature of HSV in human immune system. Currently available antiviral drugs and vaccines only slowdowns the infection but it does not cure the infection. In present study, we have in silico designed a potential drug candidate against HSV ICP-47 target through de-novo pathway using eLEA3D. The derived ligand docked with the natural viral receptor ICP-47 showed the binding affinity of -4.07, but it was found toxic in FAF DRUG online ADMET tool, due to presence of high risk imine group. Further manual optimization led to generation of many bioisosteres and final lead structure showed no toxicity and a high binding affinity of -7.53. Our designed lead can act as a potential therapeutic compound against HSV.