~~~Sanjeev's Lab~~~

About Us


            Our group focus on Cyclin-dependent kinases (CDKs), Human immunodeficiency virus (HIV), Human T-lymphotropic virus (HTLV), Histone Acetyltransferase (HAT), Human G Protein-Coupled Receptor and Anti-fungal agents through combination of approaches including Molecular Modeling, Biophysical methods and Structural Bioinformatics and Computational Biology to explore and design pharmacologically relevant ligand that can act as specific and potent inhibitors of various target activity. We focus on understanding the relationship between protein-ligand complex structures, function, and dynamics, and to develop new models to contribute in drug designing and discovery process. Our group research is focused into different major sub-groups:

  • Quantitative Structure Activity Relationships (QSAR), Quantitative Structure Property Relationships (QSPR), and Pharmacophore Mapping, 3D-database searching and development, ADME/T analysis, Combinatorial library design, Optimization of lead compounds.

  • Ab initio Quantum Calculation, Quantum Mechanical and Molecular Mechanical (QM/MM calculation), MO and DFT calculation, Quantum pharmacophore mapping, Quantum Polarized Ligand Docking (QPLD).

  • Study of Molecular Recognition between proteins and ligands using both Molecular Dynamics (MD) simulations and Free Energy Calculations.
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    QM/MM

    Study of protein-protein interaction between HIV-1 integrase and human Lens epithelium-derived growth factor (LEDGF/p75) through mutational studies.

      HOMO/LUMO
    Molecular electrostatic profiles HOMO, LUMO are the electronic properties which are useful in the understanding of the chemical reactivity
     
             
    CDK2 Extra precision docking pose for compounds from different series: resulting from molecular docking and their superposition in the ATP-bindingsite of CDK2.   SrtA
    Designing of peptide-based inhibitors that target the protein-protein interaction site is an alternative approach of small molecule inhibitors.
     
             
             
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