Synthesis, structural characterization, density functional theory (B3LYP) calculations, thermal behaviour, docking and antimicrobial activity of 4‐amino‐5‐(heptadec‐8‐en‐1‐yl)‐4H‐1,2,4‐triazole‐3‐thiol and its metal chelates

Abstract

Synthesis, structural characterization, density functional theory (B3LYP) calculations, thermal behaviour, docking and antimicrobial activity of 4-amino-5-(heptadec-8-en-1-yl)-4H-1,2,4-triazole-3-thiol and its metal chelatesThe structure of prepared triazole ligand 4-amino-5-(heptadec-8-en-1-yl)-4H-1,2,4-triazole-3-thiol and its coordination behaviour towards transition metal ions Ni (II), Co (II), Fe (III), Cd (II) and Cu (II) have been studied using magnetic measurements, elemental analyses and electronic, Fourier transform infrared and 1 H NMR spectroscopies. The thermal behaviours of the triazole ligand and its chelates were investigated and their thermal decomposition possibilities are proposed. The stages of all thermal decompositions are discussed.The Gaussian09 program was used to optimize the structural formula for the triazole ligand. Applying the DFT/B3LYP/6-311 basis set method, important theoretical parameters were calculated. The target triazole and its metal chelates were investigated in vitro against Escherichia coli, Staphylococcus aurous, Aspergillus flavus and Candida albicans, and were found to exhibit good antimicrobial activity. These results were confirmed using theoretical molecular docking.

Structural, spectroscopic, molecular docking, thermal and DFT studies on metal complexes of bidentate orthoquinone ligand

“…Non‐polar hydrogen atoms were conjoined, and rotatable bonds were clarified. After the addition of fundamental hydrogen atoms, Kollman united atom type charges and salvation parameters the Auto Dock tools were applied . Determining van der Waals and electrostatic terms was performed by Auto Dock parameter set‐ and distance‐dependent dielectric functions, respectively.…”

Synthesis, structural characterization, thermal behaviour and antimicrobial activity of copper, cadmium and zinc chelates of traizole-thiole ligand in comparison with theoretical molecular orbital calculations

“…The 1 H-NMR and 13 2 ), 152.4 (triazole C-5), 167.9 (triazole C-3) ppm. The bands of SH and NH 2 are disappeared after ligand coordination to metal cations (Cd(II) and Zn(II)); which may be attributed to the sharing of these groups in Zn-HL and Cd-HL chelates formation [49,50].…”

“…The complexation of drug to a metal ion promotes its activity and in some instances the complex has more biological activity than the corresponding drug [12]. The Traizole-Thiole ligands of N and S donor atoms in their structures are considered good chelating agents for the transition and non-transition metal cations [13]. The Traizole-Thiole metal chelates are of great interest due to their contributions [14] and their potential uses in applied sciences [15][16][17].…”

Synthesis with Docking Studies of Novel Heterocycles as Antimicrobial Agents Utilizing 2-Cyano-N-arylacetamide.

“…This indicated to mutable capacity for the hydrogenbonding interaction by multi-central group's internal docking ligands. All proteins have inter hydrogen bonding [19][20][21]. The manner of interaction internal the docking molecules pocket was proved by three dimensional plots (Fig.…”

“…The results revealed that most of the tested compounds exhibited good antibacterial and antifungal activities compared with the standards (Table 1). Iminocoumarine [22], thiazole and dihydropyridine skeletons present in compounds 3a, 5a and 6b respectively are considered to be the reason for their higher remarkable antimicrobial activity [19][20][21] (Table 1).…”