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Supplementary material. Combining Structure-based and 3D QSAR Pharmacophore Models to Discover Diverse Ligands against EGFR in Oral Cancer

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posted on 15.02.2022, 18:27 authored by Perumal Yogeeswari, Purbali Chakraborty, Ahil Sajeli Begum, Trinath Jamma
Description* Table S1. The ligands employed for 3D-QSAR modeling with their pIC50 values.
Table S2. The primers used for the gene expression studies.
Table S3. The energy scores of the e-pharmacophore features.
Table S4. Ligand based pharmacophore hypotheses with scores.
Table S5. The GI50 of lead compounds derived from virtual screening and % pEGFR in FaDu.
Table S6. The predicted ADME properties of hit compounds.
Figure S1. The crystal structures used for the screening protocol.
Figure S2. The GI50 curves from FaDu cells and Cal27 cells treated for 72 h.
Figure S3. Gene expression analyses of H2 treated FaDu cells and Cal27 cells
Figure S4. 2NBDG uptake assays in FaDu and Cal27 cells
Figure S5. Lactate dehydrogenase (LDH) activity and extracellular lactate in FaDu and Cal27 cells.

Funding

ICMR-Senior Research Fellowship 2021/ICMR/SRF

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