Multimodal characterization of a pyrazolo3,4- b pyridine aldehyde: quantum chemical insights, NLO activity and VEGFR-2 docking/molecular dynamics

Key Points

• To analyze the properties of the aldehyde-functionalized pyrazolo[3,4-b]pyridine derivative CJ129.
• Conducted single-crystal X-ray diffraction to characterize the solid-state structure.
• Employed quantum chemical methods to assess electronic properties.
• Performed NLO activity analyses and VEGFR-2 docking simulations.
• Successfully described the crystal structure through X-ray diffraction.
• Identified significant NLO activity indicating potential for photonic applications.
• Predicted strong binding affinity to VEGFR-2, suggesting therapeutic potential.