Guest Editors
Venkata Chirasani
The University of North Carolina at Chapel Hill
Dr. Chirasani has expertise in molecular modeling and molecular dynamics (MD) of proteins and protein-ligand complexes. Using computational approaches, he studies etiologies of complex human diseases, such as cancer and cardiovascular diseases, and molecular mechanisms underlying various biological processes. His current research objective in Dr. Campbell's lab is to probe biomolecules' spatial and temporal evolution, such as RAS proteins, Actin-Vt, and Actin-MVt complexes.
Prasanna Revanasiddappa
Siddaganga Institute of Technology
Dr. Prasanna D R is an Associate Professor in the Department of Biotechnology at Siddaganga Institute of Technology, Tumakuru, India. He has 12 years of teaching experience and six years of research experience in molecular dynamics simulations, computer-aided drug design, big data analysis, and genomics. Currently, he is actively pursuing his research in the areas of cardiovascular diseases, G-quadruplexes, Metallo beta-lactamase, and the SAICAR synthase enzyme. He has several funded projects and published papers in peer-reviewed journals. Currently, he belongs to the Computational Biophysics lab under his mentorship, monitoring projects on “Synthesis of Small Molecular Inhibitors for Cholesteryl Ester Transfer Protein, Stabilizing Antiparallel G-Quadruplex in the Presence of Metal Ions” and “Structural Insights on SAICAR Synthase Enzyme and Unravelling a New Strategy of Inhibiting Metallo-beta-lactamase.” His group is also interested in understanding the behavior of virus capsid under different environmental conditions.
Collection Overview
Hepatitis B is a chronic viral infection caused by the hepatitis B virus (HBV). HBV infects more than 300 million people worldwide and the infection progressively leads to death from cirrhosis and liver cancer. Although several virologic and serological assays are available for diagnosis and treatment of chronic hepatitis B infection, the treatment can only suppress the replication of the virus. Hence, there is a pressing need to develop advanced therapeutics to combat HBV infection by selecting different targets, such as virus enzymes and capsids. While structure-solving techniques have enlightened our understanding of the structure and function of HBV at the molecular level, the inherent limitations of these experimental techniques have failed to resolve the flexible portions of the viral particles.
In this aspect, coarse-grained (CG) molecular dynamics simulations have emerged as an important tool for studying the structure and dynamics of large biomolecular systems. The key findings elucidated from CG simulations performed on complete HBV in this study will be used to explore the cryptic pockets/crevices on the HBV surface. Our innovative computational approach is complemented by experimental studies to design and test small inhibitors against the druggable sites on HBV capsid will enable us to explore the new class of anti-HBV therapeutics.