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Abstract
Abstract
 The heterocyclic Schiff bases (N1Z,N4Z)-N1,N4-bis(3,4-methoxyphenyl)methylidene) benzene-1,4-diamine (1), (N1Z,N4Z)-N1,N4-bis(4-bromobenzylidene)benzene-1,4-diamine (2) and (N1Z,N4Z)-N1,N4-bis(furan-2-ylmethyliden)benzene-1,4-diamine (1) were synthesized by the reported procedure. The molecular structure of the compounds (1‒3) was characterized by FT‒IR and 1H NMR. The bond length, bond angle and HOMO‒LUMO energy gap were calculated out by DFT calculations. The synthesized heterocyclic compounds (1‒3) were screened for their antibacterial activity against Staphylococcus aureus and Escherichia coli. The compound 3 displays superior antibacterial activity compared to standard drug Streptomycin. All the compounds significantly interact with antibacterial protein beta-ketoacyl-acp synthase III and anticancer protein c-Kit tyrosine kinase via p–p, σ–p, hydrogen bonding, electrostatic and van der Waals interactions.
Highlights
Heterocyclic compounds are organic compounds containing at least one atom of carbon and at least one element other than carbon, such as sulfur, oxygen, or nitrogen within a ring structure [1]
The molecular docking results showed that the compounds strongly interact with both antibacterial and anticancer receptor protein and give better free energy of bindings
The first-order hyperpolarizability results indicate that the compounds are a good activity of nonlinear optical (NLO) property
Summary
Heterocyclic compounds are organic compounds containing at least one atom of carbon and at least one element other than carbon, such as sulfur, oxygen, or nitrogen within a ring structure [1]. A ring with only heteroatoms is called homocyclic compound and heterocycles are the counterparts of homocyclic compounds. These structures may comprise either simple aromatic rings or non-aromatic rings. The heterocyclic compounds usually possess a stable ring structure which does not readily hydrolyzed or depolymerized. Heterocycles with three atoms in the ring are more reactive due to ring strain. Those containing one heteroatom are in general, stable. Those with two heteroatoms are more likely to occur as reactive intermediates
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