Raza_2023_Molecules_28_5703

Reference

Title : Experimental and Theoretical Biological Probing of Schiff Bases as Esterase Inhibitors: Structural, Spectral and Molecular Insights - Raza_2023_Molecules_28_5703
Author(s) : Raza MA , Mumtaz MW , Ozturk S , Latif M , Aisha , Ashraf A , Dege N , Dogan OE , Agar E , Rehman SU , Noor A
Ref : Molecules , 28 :5703 , 2023
Abstract : The present study was designed to evaluate the in vitro and in silico potential of the Schiff bases (Z)-4-ethoxy-N-((5-nitrothiophen-2-yl)methylene)benzenamine (1) and (Z)-2,4-diiodo-6-((2-methyl-3-nitrophenylimino)methyl)phenol (2). These Schiff bases were synthesized according to a reported method using ethanol as a solvent, and each reaction was monitored on a TLC until completion of the reaction. The structures of both compounds were elucidated using spectroscopic techniques such as UV-Vis, FTIR, (1)H NMR and (13)C NMR. Molecular structure was determined using single-crystal XRD, which revealed that compounds 1 and 2 were monoclinic and triclinic, respectively. Hirshfeld surface analysis (HS) and 2D fingerprint plots were used to determine the intermolecular interactions along the contact contribution in the crystalline molecules. The structures of both compounds were optimized through a hybrid functional method B3LYP using the 6-31G(d,p) basis set, and various structural parameters were studied. The experimental and theoretical parameters (bond angle and bond length) of the compounds were compared with each other and are in close agreement. The in vitro esterase potential of the synthesized compounds was checked using a spectrophotometric model, while in silico molecular docking studies were performed with AutoDock against two enzymes of the esterase family. The docking studies and the in vitro assessment predicted that such molecules could be used as enzyme inhibitors against the tested enzymes: acetylcholine esterase (AChE) and butyrylcholine esterase (BChE).
ESTHER : Raza_2023_Molecules_28_5703
PubMedSearch : Raza_2023_Molecules_28_5703
PubMedID: 37570673

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Citations formats

Raza MA, Mumtaz MW, Ozturk S, Latif M, Aisha, Ashraf A, Dege N, Dogan OE, Agar E, Rehman SU, Noor A (2023)
Experimental and Theoretical Biological Probing of Schiff Bases as Esterase Inhibitors: Structural, Spectral and Molecular Insights
Molecules 28 :5703

Raza MA, Mumtaz MW, Ozturk S, Latif M, Aisha, Ashraf A, Dege N, Dogan OE, Agar E, Rehman SU, Noor A (2023)
Molecules 28 :5703