Synthesis, Spectral Characterization, DFT Calculations and <em>In Silico</em> ADMET Study of E-(Naphthalen-6-yl) Methylene) Semicarbazide (NMS)

Rajalakshmi R; Theresa AA; Ramkumar S

doi:10.36648/0976-8505.13.8.56

Abstract

Synthesis, Spectral Characterization, DFT Calculations and In Silico ADMET Study of E-(Naphthalen-6-yl) Methylene) Semicarbazide (NMS)

The Schiff base (Naphthalen-6-yl) Methylene) Semi carbazide (NMS) is synthesized and characterised using FTIR, ¹H NMR and ¹³C NMR spectral methods. A molecular docking experiment was utilised to determine the ADME properties of NMS and forecast their interactions with the oestrogen receptor in order to identify the lead chemical (2IOK).In the ultra-violet absorption spectrum, the substance exhibits absorption at 396 nm. Density functional theory was used to compute the electronic states and molecular characteristics of the molecule.

Author(s): Rajalakshmi R*, Theresa AA and Ramkumar S

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