Characterization, DFT calculations and antimicrobial assays of some novel nanoparticles mixed ligand complexes of 5-cyano-6-phenyl-2-thiouracil in presence of 1,10-phenanthroline

The medication bromhexine (BHX) is well‐known for its unique properties and therapeutic advantages, with prospective uses in the prevention and treatment of cancer growth and bacterial infections. The current research describes the synthesis of a unique series of mixed ligand complexes of Cr(III), Fe(III), Ni(II), Mn(II), Cu(II), Co(II), Zn(II), and Cd(II) produced from BHX (1ry ligand) and 1,10‐phenanthroline (Phen; 2ry ligand) and distinguished by spectral. The two ligands' potential for coordination with metal ions has been suggested in view of chemical analysis and spectral (1H‐nuclear magnetic resonance, ultraviolet–visible, and mass spectrometry) and thermal studies. BHX and Phen are neutrally bidentately coupled to the metal ions, according to infrared spectral study. The general formula of [M(BHX)(Phen)(H2O)n.Clm] was suggested using the molar conductivity, elemental analyses, and thermal information of the complexes that were produced. Where M = Fe(III) (n = y = 2, m = 0, and x = 3), Co(II) (n = x = 2, m = 0, and y = 3), Ni(II) (n = x = 2, m = 0, and y = 6), and Cd(II) (n = x = y = 2 and m = 0) with an octahedral geometry was proposed. Thermal analyses revealed that the complexes lost anionic part and organic ligands in continual changes after first losing water molecules of hydration. Compared with their parent BHX ligand, the mixed ligand complexes demonstrated promising microbiological activities against a variety of bacterial species, including Gram‐positive bacteria (Bacillus subtilis and Staphylococcus aureus) and Gram‐negative bacteria (Escherichia coli and Pseudomonas aeruginosa). According to the results, mixed ligand complexes are more efficient than the parent BHX and Phen ligands. The complexes moderately inhibit the development of the MCF‐7 antibreast cancer cell line. The chemistry of the linking energy, H‐bond, and hydrophobic interactions of the BHX ligand and its mixed Cu(II) complex with Phen are revealed by molecular docking investigations with the crystal structure of S. aureus nucleoside (PDB: 3Q8U) and human prostate‐specific antigen (PDB: 3QUM).

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Synthesis, structural characterization, and in vitro biological activity studies of ternary metal complexes of 1,10‐phenanthroline and the anti‐inflammatory bromhexine drug

Mahmoud

Omar

Mohamed

et al. 2023

Urease inhibition and molecular docking studies on transition metal complexes of ligands derived from barbituric and thiobarbituric acids

Shah,

Khan,

Halim

et al. 2024

In this paper, we have examined eight new first‐row transition metal complexes (1–8). Mutli‐donor ligands based on barbituric and thiobarbituric acids were used in complexation reactions. The synthesized complexes were analyzed using FT‐IR and UV–vis spectroscopy, elemental (CHN) analysis, and single‐crystal X‐ray diffraction analysis. These complexes exhibited significant urease enzyme inhibition with IC50 values in the range of 13.73 ± 1.08–43.21 ± 1.50 μM. We observed excellent binding orientation of these complexes in the active site of Urease. The molecular docking results correlate well with in vitro observations.

Piroxicam analogue metal complexes: Synthesis, crystal structures, molecular modeling and biological studies

Zainab,

Ashraf,

Siddiqui

et al. 2024

In recent decades, metal‐based drugs have gained considerable attention all over the world because of their enhanced therapeutic potential. The piroxicam analogue, that is, 2‐Benzyl‐4‐hydroxy‐1,1‐dioxo‐1,2‐dihydro‐1λ6‐benzo [e][1,2] thiazine‐3‐carboxylic acid pyridin‐2‐yl amide 1 was synthesized and coupled with Mn (II), Co (II), Ni (II), Cu (II) and Zn (II) metal ions to isolate complexes 2–6. The N,O‐bidentate chelator coordinated with the metal center via pyridyl nitrogen and amide oxygen atoms by forming six‐membered ring system. Several analytical techniques like UV–Vis, FT‐IR, 1H NMR, magnetic susceptibility, and elemental analysis were performed to confirm the syntheses of the octahedral complexes. The conductance measurement was employed to determine the non‐electrolytic nature of the complexes. The molecular structures of manganese (II) 2, cobalt (II) 3, and zinc (II) 6, complexes were confirmed by single beam X‐ray crystallography revealing the monoclinic crystal system with P21/c space group. The crystallographic data was utilized to carry out the DFT studies, which were found in line with the experimental data. The antioxidant (DPPH, FRAP) and antibacterial activities were performed to determine the therapeutic potential of these synthesized compounds. These studies indicated that understudied compounds have potential as therapeutic agents and they may be used as drug candidates in the future. The in‐silico studies also aligned with the in‐vitro potential of the targeted compounds.