N-((1H-Pyrrol-2-yl)methylene)-6-methoxypyridin-3-amine and Its Co(II) and Cu(II) Complexes as Antimicrobial Agents: Chemical Preparation, In Vitro Antimicrobial Evaluation, In Silico Analysis and Computational and Theoretical Chemistry Investigations

Abstract

Researchers are interested in Schiff bases and their metal complexes because they offer a wide range of applications. The chemistry of Schiff bases of heterocompounds has got a lot of attention because of the metal’s ability to coordinate with Schiff base ligands. In the current study, a new bidentate Schiff base ligand, N-((1H-pyrrol-2-yl)methylene)-6-methoxypyridin-3-amine (MPM) has been synthesized by condensing 6-methoxypyridine-3-amine with pyrrole-2-carbaldehyde. Further, MPM is used to prepare Cu(II) and Co(II) metal complexes. Analytical and spectroscopic techniques are used for the structural elucidation of the synthesized compounds. Both MPM and its metal complexes were screened against Escherichia coli, Bacillus subtilis, Staphylococcus aureus and Klebsiella pneumoniae species for antimicrobial studies. Furthermore, these compounds were subjected to in silico studies against bacterial proteins to comprehend their best non-bonded interactions. The results confirmed that the Schiff base ligand show considerably higher binding affinity with good hydrogen bonding and hydrophobic interactions against various tested microbial species. These results were complemented with a report of the Conceptual DFT global reactivity descriptors of the studied compounds together with their biological scores and their ADMET computed parameters.

Cell cycle arrest and apoptotic studies of Terminalia chebula against MCF-7 breast cancer cell line: an in vitro and in silico approach

“…The Protein Data Bank (PDB) tool ( https://www.rcsb.org/ ) was used to retrieve the structure of EGFR receptor with PDB ID: 3W2S ( 27 – 29 ). After modeling the structure, the PDB coordinate file was submitted to the Procheck server.…”

Pyrrole‐Based Schiff‐Bases: Synthesis, Fluorescent Properties, Molecular Docking and in silico ADME/Tox Profiling Studies

“…Inspired by the impressive molecular docking studies with compounds containing Schiff bases and pyrrole rings in the literature, the interactions of PL1 and PL2 ligands with PLK1 protein were investigated by a molecular docking study. [31,[99][100][101][102] The oncogenic role of PLK1 in various cancers has led to the development of PLK1-specific inhibitors that have been studied in preclinical settings. It is known from literature data that PLK1 has two conserved polo box domains at its N-terminal kinase domain and its 30 amino acid C-terminus.…”

Anticholinesterase activity of Areca Catechu: In Vitro and in silico green synthesis approach in search for therapeutic agents against Alzheimer’s disease

“…CASTp detects and measures surface pockets and internal cavities. The server identifies the amino acids that are important for binding interactions, and the modelled protein is utilized to predict ligand binding sites (Mariwamy et al, 2022).…”