Cytochrome P450 2C19 mediated metabolism of drugs: Molecular docking and MetaSite analysis

Project Supervisor: Prof. Prasad V. Bharatam, Department of Pharmacoinformatics, NIPER, S.A.S. Nagar.

This work is on predicting the site of metabolism of drugs using computational tools which help in improving DMPK profile of NCE. During the work, the performance of one free and three commercial docking software was compared and consensus ranking by all four software was evaluated on more than 60 drugs on CYP2C19 isoform. Preference of drugs for an isoform of cytochrome P450 2C19 will be predicted using docking.

The identification of optimum protocol to solve the CYP450 mediated drug metabolism profile of NCE

Worked in Industry - Academia collaborative project for one year during M. S. (Pharm.)

Project Supervisors: Prof. Prasad V. Bharatam, Department of Pharmacoinformatics, NIPER, S.A.S. Nagar. and Dr. Prashant V. Desai, Eli Lilly, Department of Drug Metabolism and Disposition, Indianapolis, United States.

This work involves the identification of optimum protocol to solve the DMPK profile of NCE. This leads to a generation of huge amount of data which is to be summarized and reported. We categorize events, identify the key influencers on the success rates in different protocols and by recursive partitioning, decision trees are designed which defines the optimum pathway. We have used MetaSite, data mining add-in in MS Excel, RapidMiner in addition to computational Chemistry, chemoinformatics software, and C++ Programming.

Key achievements: A group member of five team members to look for overall progress and training of personnel which resulted in increased efficiency of the team to successfully submit two quarterly reports even before the deadline.