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Design and in silico screening of EGFR targeted anticancer compounds: The project was done in collaboration with Institute of Cytology and Preventive Oncology, New Delhi. We won first prize in the BioSolveIT spring 2016 challenge (https://www.biosolveit.de/challenge/hof.html). In search of Epidermal growth factor receptor (EGFR) targeted potential anticancer compounds, a library of novel curcumin derivatives was designed using a pharmacophore identified in this study and screened using ligand-based and structure‑based virtual screening protocol which specifically included ensemble docking and MD simulations (Gene 2014, RSC Advances 2016). A structure-based bioactive pharmacophore model and several important modifications in existing compounds were proposed for identifying next‑generation inhibitors against clinically relevant drug resistant EGFR mutants.
Publications:
Publications:
Vishnu K Sharma, Prajwal P Nandekar*, Abhay Sangamwar, Horacio Pérez-Sánchez, Subhash Mohan Agarwal; Structure guided design and binding analysis of EGFR inhibiting analogues of erlotinib and AEE788 using ensemble docking, molecular dynamics and MM-GBSA, 2016, RSC Advances, Volume 6 (70), Pages 370-390, IF: 3.108.
Inderjit S Yadav, Prajwal P Nandekar, Shambhavi Shrivastava, Abhay Sangamwar, Ashok Chaudhury, Subhash Mohan Agarwal; Ensemble docking and molecular dynamics identify knoevenagel curcumin derivatives with potent anti-EGFR activity, 2014, Gene, Volume 540 (1), Pages 82-90, IF: 2.415.
Agneesh Pratim Das, Prajwal Nandekar, Puniti Mathur, Subhash M Agarwal, A systematic pipeline of protein structure selection for computer‐aided drug discovery: A case study on T790M/L858R mutant EGFR structures, 2013, Protein Science, 32 (9), e4740. Publisher: John Wiley & Sons, Inc.
Subhash M Agarwal, Prajwal Nandekar, Ravi Saini, Computational identification of natural product inhibitors against EGFR double mutant (T790M/L858R) by integrating ADMET, machine learning, molecular docking and a dynamics approach, 2022, RSC advances, 12 (26), 16779-16789. Publisher: Royal Society of Chemistry
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