Synthesis, Characterization and In-Silico ADMET Screening of Mono- and Dicarbomethoxylated 6,6'-Methylenebis(2-cyclohexyl-4-methylphenol) and Their Hydrazides and Hydrazones

Mono-carboxymethylation and the dicarboxymethylation of 6,6'-methylenebis(2-cyclohexyl-4-methylphenol) has been accomplished to give methyl-2- (2-cyclohexyl-6- (3-cyclohexyl-2-hydroxy-5-methyl benzyl)-4-methyl phenoxy) acetate (2) and dimethyl 2,2`-(6,6`-methylenebis(2-cyclohexyl-4-methyl-6,1 phenylene) bis(oxy)diacetate (5), respectively. Their structures have been determined using spectroscopic methods. Hydrazinolysis of 2 and 5 gave the corresponding hydrazides, whose reactions with a number of aldehydes gave the Schiff bases. These hydrazones are of considerable interest as precursors for the synthesis of heterocyclic compounds of hybrid nature in addition to their potential biological activity. Pharmacophore elucidation of the compounds was performed based on ligand alignment. In adition, in silico ADMET analysis was done to predict the ADMET properties of the test compounds.

Author(s): Akbar Ali, Mohamed EI Badawy, Raza Shah, Wajid Rehman, Yeldez El kilany, El Sayed H El Ashry, Nawaz Tahir

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