Synthesis and In Silico Study of Silver Nanoparticles Composite with Novel Schiff Base

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Abstract The study includes preparations of compound N1 (hydrazinecarbothiohydrazide) that is yielded from reacting carbon disulfide with 80% aqueous hydrazine. The resulting compound is used to prepare N2 (MBHCH) by the treatment of N1 with compound 4‐(methylthio)benzaldehyde. The newly prepared compound is Schiff base (N2). Furthermore, silver nanoparticles (N3) are prepared by the reaction of silver nitrate with aqueous extract of Stachys arabica leaves (reducing agent). Reacting of silver nanoparticles with compound N2 gave the compound N4. The prepared compounds are characterized using various techniques FT‐IR, 1H‐NMR, XRD and TEM. Moreover, the DFT, ADMET, and molecular docking are examined for the organic molecules. The results prove that the docking scores are −7.40, −5.83, and −5.98 against tyrosyl‐tRNA synthetase (S. aureus), peptidoglycan glycosyltransferase (E. coli), and AcrAB‐TolC efflux pump (E. coli).

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