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Albany 2015:Book of Abstracts

Albany 2015
Conversation 19
June 9-13 2015
©Adenine Press (2012)

Exploring the possibilities for targeting the existing anti-viral molecules against cancer

Drug discovery is a very risky process. Each high quality molecule to reach clinical trial phase in human, needs 10,000 to 20,000 molecules to be synthesized. Specifically, failure rate of pharmaceutical industry is around 99.99%; which represents a high cost needed to accomplish whole process. Biological system is composed of many targets meant to regulate a wide range of complex metabolic pathways and these regulatory bodies need to communicate with each other to maintain overall homeostasis. Recent large-scale mapping of polypharmacology studies has revealed the involvement of around 35% of known drugs or leads in the activity against more than one target and 25% of compounds having activity against completely different gene families. Network Pharmacology can play an important role in the drug development process and systematic characterization of drug targets providing a new way of lowering the attrition rates in drug discovery projects. The concept of disease targeting with the help of network biology corresponds not only to the multi targeting system but at the same time providing new insights for the underlying mechanism. The thorough understanding of the complex drug-target-disease network is crucial for extracting crucial information to treat various complicated diseases like Cancer and AIDS. In this work the network pharmacology approach was applied for estimating the number of interactions between drug-genes-diseases, to narrow down the search space of 111 ligands as well as 101 genes. Molecular docking was performed to estimate the binding potential of ligands to the targets. Molecular dynamics simulation of 10 ns was applied to validate our findings and out of 111 molecules, three molecules were screened to form stable complex with the screened target.

Poonam Singh1*
Ankur Omer

1* Toxicology Division
Central Drug Research Institute
Lucknow-226 001, UP, India

poonamsinghcdri@gmail.com