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Supplementary material. Development and Investigations of Thiazolidinedione & Pyrazoline Compounds as Antiangiogenic Weapons Targeting VEGFR-2.

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posted on 2021-09-30, 13:51 authored by Ramaa C S, Neha Upadhyay, Kalpana Tilekar, Sabreena Safuan, Alan Prem Kumar, Markus Schweipert, Franz-Josef Meyer-Almes
Table S1. HUVECs IC50 of test compounds.

Table S2. VEGFR-2 IC50 of test compounds.

Table S3. Migration assay

Table S4. Tube formation assay.

Table S5. CAM assay of compounds.

Table S6: Docking Scores for indicated compound docked into 4 different crystal structures of VEGFR-2. Columns with scores are headed by PDB-ID’s.

Figure S1. Migration Assay of HUVECs after 8 h of (A) untreated, (B) staurosporine (10 µM), (C) B1 (10 µM), (D) B2 (10 µM), and (E) PB16 (10 µM) treatments.

Figure S2. Tube Formation Assay of HUVECs after 48 h of (A) untreated, (B) staurosporine (10 µM), (C) B1 (10 µM), (D) B2 (10 µM), and (E) PB16 (10 µM) treatments.

Figure S3. CAM Assay of (A) untreated, (B) staurosporine (10 µg/µL), (C) B1 (10 µg/µL), and (D) PB16 (10 µg/µL) treatments.

Figure S4: Redocking of ligands into crystal structures of VEGFR-2 with the following PDB-ID’s: A) 3VHE, B) 3WZE, C) 6XVK and D) 4ASD. The RMSD-values between redocked and crystallized ligand are indicated and demonstrate excellent overlap and suitability of the applied docking protocol.

Figure S5: Overlay of docking poses of A) (S)-B1, B) (R)-B1 and C) PB16 into four different crystal structures of VEGFR-2 receptor. Docking poses are colored according to the corresponding receptor structure with the
following PDB-ID’s: 3VHE (green), 3WZE (magenta), 6XVK (orange), 4ASD (dark brown)

Figure S6: Overall structures of VEGFR-2 in complex with A) sorafenib (PDB-ID: 3WZE), B) PB16, C) (S)-B1, and D) (R)-B1. The surface of the binding channel is clipped and colored cyan.

Structural characterization


Department of Science and Technology (DST), Government of India IMRC/AISTDF/CRD/2018/000001

National Medical Research Council of Singapore

National Medical Research Council of Singapore and the Singapore Ministry of Education under its Research Centres of Excellence initiative

The LOEWE priority program TRABITA, State of Hesse, Germany