An article Synthesis, structure analysis, biological activity and molecular docking studies of some hydrazones derived from 4-aminobenzohydrazide WOS:000600569700030 published article about SCHIFF-BASE; CRYSTAL-STRUCTURES; FT-RAMAN; ANTIMICROBIAL ACTIVITIES; AB-INITIO; DERIVATIVES; ANTIBACTERIAL; COMPLEXES; ACID; DFT in [Senthilkumar, S.; Seralathan, J.] Annamalai Univ, Dept Chem, Chidambaram 608002, Tamil Nadu, India; [Muthukumaran, G.] Krishnasamy Coll Engn & Technol, Dept Chem, Cuddalore 607109, Tamil Nadu, India in 2021, Cited 51. Category: indole-building-block. The Name is 4-Methoxybenzaldehyde. Through research, I have a further understanding and discovery of 123-11-5
(E)-4-Amino-N’-(substituted benzylidene) benzohydrazides (1-8) were synthesized by condensing 4-aminobenzohydrazide with an appropriate aldehyde in the molar ratio of 1:1 in methanol as solvent. Single crystal X-ray diffraction has been recorded for compound 1. For all the synthesized compounds, FT-IR, H-1 and C-13 NMR spectra have been recorded. Also antibacterial and docking studies have been done for all compounds 1-8. Since for compound 1 only single crystal X-ray analysis has been carried out, its structural characterization have been done in detail, characterisation of remaining compounds 2-8 have been carried out by comparing their FT-IR, H-1 and C-13 NMR spectral data with that of compound 1. Single crystal X-ray analysis of 1 show that the compound exists in E-configuration about azomethine double bond. The crystal state of the compound was stabilised by the hydrogen bond present in the molecule. DFT calculations using the B3LYP/6-311++G method have been carried out for 1 to get the optimized geometry, IR and NMR frequencies, Mulliken charge distribution, molecular electrostatic potential (MEP) and energies of HOMO – LUMO. A good agreement between the DFT predicted and the experimentally measured IR and NMR spectra of 1 was found. Analysis of MEP and Mulliken atomic charges bar diagram of 1, confirms the chemical reactivity and existence of intermolecular hydrogen bonding of the molecule. The result of antibacterial and antifungal activities shows that the compounds 2, 4, 7 and 8 showed good antibacterial activity against the tested bacteria and the compounds 1, 3, 5 and 6 showed good antifungal activities against all the three fungal strains. These results showed that electron donating and electron withdrawing groups play important roles in antibacterial and antifungal activities of the compounds1-8, respectively. Molecular docking studies of compounds 1-8 shows that the various ligand of compounds 1-8 shows glide score values lies between -5.923 to -7.298, among these the compounds 6 and 8 showed excellent glide score values. (C) 2020 Elsevier B.V. All rights reserved.
About 4-Methoxybenzaldehyde, If you have any questions, you can contact Senthilkumar, S; Seralathan, J; Muthukumaran, G or concate me.. Category: indole-building-block
Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles