Docking studies to evaluate the biological activities of the Co(II) and Ni(II) complexes containing the triazine unit: supported by structural, spectral, and theoretical studies

Marandi, Farzin; Moeini, Keyvan; Arkak, Akbar; Mardani, Zahra; Krautscheid, Harald

doi:10.1080/00958972.2018.1543871

Cited by 25 publications

(16 citation statements)

References 67 publications

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“…action of the compounds (Marandi, Moeini, Alizadeh, Mardani, Quah, Loh & Woollins, 2018;Mardani, Kazemshoar-Duzduzani et al, 2018;Marandi, Moeini, Arkak et al, 2018;Saghatforoush et al, 2018;Mardani, Golsanamlou et al, 2018;Hakimi et al, 2018). The results of the docking presented in this work are the best binding results out of ten favourites predicted by GOLD.…”

Section: Figurementioning

confidence: 62%

“…EtOH/H 2 O (2:1 v/v) was carefully added to fill both arms. The tube was then sealed and the ligand-containing arm was immersed in a bath at 60 C while the other arm was maintained at ambient temperature (Marandi et al, 2010;Marandi, Moeini, Alizadeh, Mardani, Quah, Loh & Woollins, 2018;Marandi, Moeini, Arkak et al, 2018). After a week, green crystals which had been deposited in the cooler arm were filtered off and dried in air (yield: 0.08 g, 34%; m.p.…”

Section: Materials and Instrumentationmentioning

confidence: 99%

“…A study of the literature revealed that there are five coordination modes for 1,2,4-triazine-based ligands and that among them, the monodentate N,N 0 -coordination mode is the most common (Marandi, Moeini, Arkak et al, 2018). Also, this unit can bridge two metal centres.…”

Section: Description Of the Crystal Structuresmentioning

confidence: 99%

“…Also, this unit can bridge two metal centres. Simultaneous coordination of all N atoms of this ring has not been observed (Marandi, Moeini, Arkak et al, 2018). In addition, it has been established that the PPTA ligand can form two rotational isomers (Scheme 2) and DFT calculations have revealed that the b form is more stable for the isolated PPTA molecule (Marandi et al, 2017), while in coordination toward metals, PPTA commonly displays form a (Marandi, Moeini, Arkak et al, 2018).…”

Section: Description Of the Crystal Structuresmentioning

confidence: 99%

“…The results of the docking presented in this work are the best binding results out of ten favourites predicted by GOLD. Also, for evaluation of the calculated fitness values, these scores were compared with those of the famous anticancer drug doxorubicin [a cancer medication that interferes with the growth and spread of cancer cells in the body (https://www.drugs.com/mtm/doxorubicin.html); Marandi, Moeini, Arkak et al, 2018]. The general features from the GOLD docking prediction (Table 7) show that all the studied structures can be considered as potentially biologically active compounds (Marandi, Moeini, Alizadeh, Mardani, Quah, Loh & Woollins, 2018;Mardani, Kazemshoar-Duzduzani et al, 2018;Mardani, Golsanamlou et al, 2018).…”

Section: Figurementioning

confidence: 99%

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Coordination of a triazine ligand with Cu^II and Ag^I investigated by spectral, structural, theoretical and docking studies

Marandi¹,

Moeini²,

Krautscheid³

2019

Acta Crystallogr C

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Two complexes of 5‐phenyl‐3‐(pyridin‐2‐yl)‐1,2,4‐triazine (PPTA), namely (ethanol‐κO)bis(nitrato‐κO)[5‐phenyl‐3‐(pyridin‐2‐yl‐κN)‐1,2,4‐triazine‐κN2]copper(II), [Cu(NO3)2(C14H10N4)(C2H6O)] or [Cu(NO3)2(PPTA)(EtOH)] (1), and bis[μ‐5‐phenyl‐3‐(pyridin‐2‐yl)‐1,2,4‐triazine]‐κ3N1:N2,N3;κ3N2,N3:N1‐bis[(nitrato‐κO)silver(I)], [Ag2(NO3)2(C14H10N4)2] or [Ag2(NO3)2(μ‐PPTA)2] (2), were prepared and characterized by elemental analysis, FT–IR spectroscopy and single‐crystal X‐ray diffraction. The X‐ray structure analysis of 1 revealed a copper complex with square‐pyramdial geometry containing two O‐donor nitrate ligands along with an N,N′‐donor PPTA ligand and one O‐donor ethanol ligand. In the binuclear structure of 2, formed by the bridging of two PPTA ligands, each Ag atom has an AgN3O environment and square‐planar geometry. In addition to the four dative interactions, each Ag atom interacts with two O atoms of two nitrate ligands on adjacent complexes to complete a pseudo‐octahedral geometry. Density functional theory (DFT) calculations revealed that the geometry around the Cu and Ag atoms in 1opt and 2opt (opt is optimized) for an isolated molecule is the same as the experimental results. In 1, O—H…O hydrogen bonds form R12(4) motifs. In the crystal network of the complexes, in addition to the hydrogen bonds, there are π–π stacking interactions between the aromatic rings (phenyl, pyridine and triazine) of the ligands on adjacent complexes. The ability of the ligand and complexes 1 and 2 to interact with ten selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B‐DNA) was investigated by docking studies. The results show that the studied compounds can interact with proteins better than doxorubicin (except for TrxR and Top II).

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Section: Figurementioning

confidence: 62%

Section: Materials and Instrumentationmentioning

confidence: 99%

Section: Description Of the Crystal Structuresmentioning

confidence: 99%

Section: Description Of the Crystal Structuresmentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

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Coordination of a triazine ligand with Cu^II and Ag^I investigated by spectral, structural, theoretical and docking studies

Marandi¹,

Moeini²,

Krautscheid³

2019

Acta Crystallogr C

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Template synthesis of a rare 14-membered macrocyclic complex using cadmium(II) ion as a collector

Dorjani

Mardani

Moeini

et al. 2022

J Incl Phenom Macrocycl Chem

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New aroyl heterocyclic (E)-N′-((2-hydroxynaphthalen-1-yl)methylene)-4-oxopiperidine-1-carbohydrazide and its metal complexes: synthesis, spectroscopic, thermal, DFT, molecular docking and antimicrobial studies

Dongare,

Aswar

2023

Res Chem Intermed

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In order to resist the growth of human pathogenic microorganisms, we have synthesized a new N-heterocyclic hydrazone ligand of (E)-N'-(2-hydroxynaphthalen-1-yl)methylene-4-oxopiperidine-1-carbohydrazide (H2L) from the condensation reaction of 4-oxo-1-carbopiperidone hydrazide and 2-hydroxy-1-naphthaldehyde. The ligand reacted with metal salt of (M(II/III).Cl2).nH2O formed the two types of complexes [M(III)C17H19N3O5Cl] and [M(II)C17H20N3O5Cl] adopted octahedral geometry; where M=Cr(III), Fe(III), Mn(II), Co(II), Ni(II), Cu(II) ion. The ligand was thoroughly characterized by elemental analysis, FT−IR, UV−Vis, NMR ( 1 H, 13 C), HR-mass spectroscopy. Furthermore, the structural properties of metal complexes have been established on the basis of elemental analysis, UV-vis spectra, molar conductivity, magnetic susceptibility, ESR, TG-DTA analysis. The ligand behaves dibasic, linkages via phenolic-O, azomethine-N, enolic-O atoms in metal (III) complexes and monobasic in metal(II) complexes. The decomposition pattern were ascertained by thermal analysis, and kinetics accountability from Coats-Redfern relation. The compounds were excited at λex = 380 nm and observed good emission intensity at λem = λ527-533 nm. The surface morphology of ligand was distinct from complex proven an imaging by SEM analysis. The molecular geometry optimization, and quantum chemical properties have been retrieved from DFT. ADMET score have been predicted as a drug-likeness prospect from admetSAR method. The molecular docking outcomes displayed the good binding score of ligand with Adenylate kinase, Peptide deformylase (bacterial enzyme) and DNA polymerase (fungal enzyme).The in vitro antimicrobial potency of ligand and its complexes were showed the promising activity against the bacterial colony (Escherichia coli, Salmonella typhi, Staphylococcus aureus, Bacillus substilis), and fungal colony (Candida albicans, Aspergillus niger).

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Docking studies to evaluate the biological activities of the Co(II) and Ni(II) complexes containing the triazine unit: supported by structural, spectral, and theoretical studies

Cited by 25 publications

References 67 publications

Coordination of a triazine ligand with Cu^II and Ag^I investigated by spectral, structural, theoretical and docking studies

Coordination of a triazine ligand with Cu^II and Ag^I investigated by spectral, structural, theoretical and docking studies

Template synthesis of a rare 14-membered macrocyclic complex using cadmium(II) ion as a collector

New aroyl heterocyclic (E)-N′-((2-hydroxynaphthalen-1-yl)methylene)-4-oxopiperidine-1-carbohydrazide and its metal complexes: synthesis, spectroscopic, thermal, DFT, molecular docking and antimicrobial studies

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Docking studies to evaluate the biological activities of the Co(II) and Ni(II) complexes containing the triazine unit: supported by structural, spectral, and theoretical studies

Cited by 25 publications

References 67 publications

Coordination of a triazine ligand with CuII and AgI investigated by spectral, structural, theoretical and docking studies

Coordination of a triazine ligand with CuII and AgI investigated by spectral, structural, theoretical and docking studies

Template synthesis of a rare 14-membered macrocyclic complex using cadmium(II) ion as a collector

New aroyl heterocyclic (E)-N′-((2-hydroxynaphthalen-1-yl)methylene)-4-oxopiperidine-1-carbohydrazide and its metal complexes: synthesis, spectroscopic, thermal, DFT, molecular docking and antimicrobial studies

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Coordination of a triazine ligand with Cu^II and Ag^I investigated by spectral, structural, theoretical and docking studies

Coordination of a triazine ligand with Cu^II and Ag^I investigated by spectral, structural, theoretical and docking studies