Research

G-quadruplexes (G4) are secondary structures formed by G rich sequences in the genome and transcriptome. The stabilization of G4s by small-molecule ligands offers an attractive strategy for the development of cancer therapeutics. Ligands should have selective interaction to DNA targets with high affinity. But, due to the limited structural information of drug-G4 complexes, to achieve structure-specific design of molecular scaffolds targeting these structures, molecular modeling tools could be wisely utilized . Therefore, we study the interaction of G4-topology specific ligands developed in our lab using various computational tools.

The clustered regularly interspaced short palindromic repeats or CRISPR along with the CRISPR-associated protein 9 (Cas9) system is a natural defense mechanism existing in the bacterial world against phage infections. Sequences are derived from DNA fragments of bacteriophages that had previously infected the bacteria. During subsequent infections, they are used to detect and destroy DNA from similar bacteriophages. This technique has been applied into eukaryotic cells as well. CRISPR - cas9 system has application in variety of fields including biomedicine where it act as a powerful genome editing and genome imaging tool. We do various modeling studies upon the CRISPR-cas systems to unravel more structure- activity relationship of the same

Translesion synthesis or TLS is the bypass of damaged sites by incorporation of a nucleotide across the damage, BY specialized TLS polymerases, which can be error-free or error-prone. Understanding the role of various human TLS polymerases during replication process in presence of the DNA lesions is very important, but the structural information related to this is limited. Therefore, we focus on the bypass mechanism and mode of action of the TLS polymerases across various DNA adducts with the help of molecular modeling and dynamics studies.