CDK HIV-1 Integrase protease HAT GPCR Retniblastoma


Histone Acetyl Transferase

Quantum Mechanical study on HAT inhibitors
  We have been working on Histone acetyltransferases (HATs) which is involved in the regulation of transcription by modifying the chromatin structure. It has also been emerged as a promising drug target for various types of cancer. They play a central role in many oncogenic signaling pathways as well as in G1/S transition in cell cycle progression. These indicate that the role of HAT in cancer is versatile and context dependent. Nevertheless, the currently described inhibitor classes suffer from low potency, a lack of selectivity and low cell permeability. We have been using wide range of molecular modeling tools and quantum chemical methods like DFT to explore new potent compounds and also to elucidate the novel binding mechanisms using molecular dynamics simulation method.
Pharmacophore and Binding mode analysis on HATs
  Despite the potential therapeutic relevance of the HATs, very few small molecule inhibitors for HATs have been described so far. The small molecule derivatives provide an interesting starting point for structure based and ligand based design. Their functionality is readily available via organic synthesis and can easily be decorated with diverse substitutions to enhance binding to the enzyme active site. Based on this, we have planned and being working on pharmacophore prediction for various derivatives of HAT inhibitors. Molecular modeling tools like structure based virtual screening and various types of docking analysis could help us in bringing novel lead compounds. Binding energy calculation and other statistical validation also have performed for supporting the results obtained.