Student Research Spotlight

Neha Rana Profile Picture

Neha Rana


Biological Sciences


Dr. J. A. DeWoody and Dr. D. J. Minchella

Research Title:

Transposable element dynamics in Shistosoma mansoni

Research Description:

In humans, a class of related enzymes is responsible for breaking-down thousands of endogenous and exogenous compounds, including 75% of our therapeutic drugs. These enzymes, cytochrome P450 (CyP450), metabolize the drugs in the liver cells of our body. The general scheme is that the compounds enter the enzyme from the intracellular fluid through different tunnel-like passages, like, to each his own, and reach the catalytic center, where another molecule, heme, is already present to assist catabolism of these compounds. The different access paths are unique in terms of their shape and length, which is based on the overall structure of enzyme, and physicochemical properties of the lining amino-acids, the monomer unit of any enzyme (or protein). A compound determines a particular path based on the physicochemical complementarity. In a broad sense, my research focuses on developing computer software that predicts the access tunnels of different compounds to reach the active site of CyP450 enzymes.

The relevance of CyP450 metabolism lies in the fact that U.S. FDA now requires metabolic profiling of any new drug with respect to CyP450 enzymes, prior to its approval. More importantly, the unfavorable drug metabolism of new drugs is one of the major factors of high drug attrition rate, a major concern for pharmaceutical industry. Thus, the study of these tunnels is crucial in gaining vital information about a drug’s metabolism, elimination or toxicity profile. In my research, I am developing a tool to predict ensemble of desired protein structures that capture ligand-induced changes over a long period of time. I use this ensemble of structures and allow ligands to simulate along dynamic tunnels using advanced MD protocols in an iterative manner. The thermodynamic energy profile of each protein-tunnel-ligand combination is computed using one of the most accurate energy prediction tools. Our software is capable of identifying the interaction between the compound and the tunnel that is blocking the passage (high energy barrier) of the compound. Thus, it can help modify the compound around that obstacle in such a way that its therapeutic essence is preserved but it can be metabolized more efficiently. I strongly believe that this novel tool will have a great impact in the development of our future drugs.

About Me:

I joined Purdue four years ago and have since worked under the guidance of Dr. Markus Lill, associate professor, MCMP. I completed my Bachelor of Engineering in Biotechnology from Delhi College of Engineering, India. I developed my interest in medicinal chemistry during my undergraduate studies. I was particularly fascinated by computer-aided drug discovery which steered my future endeavors. My desire to excel in this field landed me into graduate school. I chose Purdue’s Pharmacy for two reasons: its reputation and the brilliant work done in my area of interest. What I did not know was that with the kind of highly interdisciplinary nature of my work, it was equally important to have good research facility in all associated departments. I admit that I have been fortunate enough to find that right place at Purdue. The best part about my work is that due to involvement of computers, I can expedite and reduce the cost and effort of drug development enormously. My future plans include obtaining my doctorate degree and continue working in this field of research in a productive and motivated setting.


  • Certificate of Excellence in Interdisciplinary Research, Purdue Office of Interdisciplinary Graduate Programs, Spring Reception, 2015


  • Caffeine-induced effects on heart rate in zebrafish embryos and possible
  • mechanisms of action: An effective experimental system in chemical biology.
  • Rana N, Moond M, Marthi A, Bapatla S, Sarvepalli T, Chatti K, Challa AK. Zebrafish.
  • 2010 Mar;7(1):69-81

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