Gurvisha Sandhu

Research Title: Lead molecule development directed by synovial biology for rheumatoid arthritis using fragment quantum mechanical approach. Funded by DBT India (#BT/COE/34/SP15246/2015-Phase-II)

• The Ph.D. work highlights the assembly of a protein fragmentation-based quantum mechanical simulation pipeline for incorporating electronic polarization effect into protein-ligand binding dynamics
• Proof-Of-Concept: The established pipeline reliably ranked existing inhibitors having close nanomolar range activities for the same protein, MAP3K8 which is a pharmacologically relevant in RA pathology
• Pipeline-based energy evaluations further facilitated discovery and synthesis of novel lead molecule candidates for prioritizing cell line-based experiments of their inhibitory potential
• Work also covers development and validation of a protein class-specific cheminformatics tool for predicting off-target profiles of small molecule inhibitors. The tool reiterated the suitability of targeting MAP3K8 for selective lead design in RA

LeadInvent Technologies Pvt. Ltd, TBIU, New Delhi

• Assisted in formulating collaborative project proposals (Sphaera Pharma, AIIMS Biotech Wing, IIT Madras) in specific healthcare areas by evaluating therapeutic targets based on academic and market research and prioritizing deliverables and timeline.
• Conducted and guided research in drug discovery projects covering active-site characterization of protein targets (DiscoveryStudio, Maestro), pharmacophore design, geometry optimization (HyperChem), charge derivation (Gaussian09/AmberTools) docking studies (Autodock/Glide) and binding affinity prediction using empirical scoring function (SanjeeviniPro).
• Carried out Molecular Dynamics (MD) simulations of protein, protein-ligand and protein-DNA complexes (AMBER, GROMACS) followed by analysis and interpretation for understanding protein mutations, homology model structure refinement, conformational changes.
• Presented project reports to joint research team under industry collaborations.
• Mentored and guided MSc students to complete their dissertation

Supercomputing Facility for Bioinformatics and Computational Biology, IIT Delhi

• Completed full-time advanced certificate program in Bioinformatics and Computational Biology at IITD (Jun 2004)
• Conducted active-site directed lead design for specific cancer targets (Insight II, TCS Biosuite) for a collaborative breast cancer project under IIT, Delhi and Dabur Research Foundation, Sahibabad, India