Efficient synthesis of N-(ethylcarbamothioyl)-1-naphthamide: X-ray structure, Hirshfeld surface analysis, DFTs, and molecular modelling investigations as selective inhibitor of alkaline phosphatase.

ABSTRACT: Naphthyl Thiourea based derivative N-(ethylcaramothbioyl)-1-naphthamide (NA-MT) was synthesized by freshly prepared 1-naphthoyl isothiocyanate with ethyl amine to afford the products (NA-MT) high purity and characterized via spectroscopic techniques including FTIR, ¹H-NMR, ¹³C-NMR, elemental and HRMS analysis and single crystal X-ray diffraction. In-vitro analysis showed that the compound (NA-MT) possesses potent inhibitory effect with IC₅₀ = 9.875 ± 0.05 surpassing its reference inhibitor L-phenyl alanine (IC₅₀ = 80.2 ± 1.1) against cIAP. Additionally, the synthesized derivative (NA-MT) underwent an in-depth analysis of its electronic properties and reactivity using Density Functional Theory (DFT) calculations. Evaluations using SwissADME reveal

SUBMITTER: Channar PA 

PROVIDER: S-EPMC12225141 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature