Zn(II), Cd(II) and Hg(II) metal complexes of 2-aminonicotinaldehyde: Synthesis, crystal structure, biological evaluation and molecular docking study

Mallela, Ramachary; Konakanchi, Ramaiah; Guda, Ramu; Nethaji, Munirathinam; Gandamalla, Durgaiah; Yellu, Narsimha Reddy; Kotha, Laxma Reddy

doi:10.1016/j.ica.2017.08.042

Cited by 30 publications

(6 citation statements)

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“…Auranofin (also utilized as an anti-inflammatory gold-based drug), which is currently under clinical investigations on human oncological patients; Liu et al, 2014] and, to a lesser extent, for osmium (Hanif et al, 2014) and iridium (Caporale & Massi, 2018) complexes. Furthermore, cytotoxic complexes have also been reported recently for hafnium (Lord et al, 2014), tungsten (Wang et al, 2014), rhenium (Lyczko et al, 2018) and mercury (Mallela et al, 2018). In this context, it is quite surprising that before our recent publication (Š tarha et al, 2018), there was only one study describing cytotoxic tantalum complexes (Hall et al, 2000).…”

Section: Introductionmentioning

confidence: 77%

A half-sandwich Ta^V dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity

et al. 2019

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A half-sandwich Ta V dichlorido complex containing an O,N,O 0 0 0 -tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity A new electroneutral half-sandwich tantalum(V) dichlorido complex containing pentamethylcyclopentadienyl (Cp*) and the double-deprotonated version of the Schiff base 2-ethoxy-6-, has been prepared and thoroughly characterized by elemental analysis, IR and NMR spectroscopy, mass spectrometry, density functional theory (DFT) calculations and single-crystal X-ray diffraction. The molecular structure revealed that the Ta V centre is coordinated by a 5 -Cp* ligand, two monodentate chlorido ligands and one O,N,O 0tridentate L 2À ligand. The crystal structure is stabilized by C-HÁ Á ÁC, C-HÁ Á ÁCl and CÁ Á ÁC intermolecular interactions. Moreover, the complex shows notable in vitro cytotoxicity against the A2780 human ovarian carcinoma cell line, with IC 50 = 14.4 mM, which is higher than that of the conventional platinumbased anticancer drug cisplatin (IC 50 = 20.1 mM). research papers Acta Cryst. (2019). C75, 248-254 Trávníček et al. A half-sandwich Ta V dichlorido complex 249 research papers 250 Trávníček et al. A half-sandwich Ta V dichlorido complex Acta Cryst. (2019). C75, 248-254 research papers Acta Cryst. (2019). C75, 248-254 Trávníček et al. A half-sandwich Ta V dichlorido complex 253

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Section: Introductionmentioning

confidence: 77%

A half-sandwich Ta^V dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity

et al. 2019

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“…The methods used in the biological studies (antibacterial, antifungal, antioxidant and in vitro antiproliferative activity studies) were done according to reported procedures …”

Section: Methodsmentioning

confidence: 99%

Unusual coordination mode of aroyl/acyl thiourea ligands and their π‐arene ruthenium (II) piano‐stool complexes: Synthesis, molecular geometry, theoretical studies and biological applications

Rohini

Konakanchi

Prashanth

et al. 2019

Applied Organom Chemis

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Two mononuclear ruthenium complexes (1 and 2) with aroyl/acylthiourea as an ancillary ligand of type, [(η6‐p‐cymene)RuCl(L‐N,S)], where [L1 = 2,4‐dichloro‐N‐(o‐tolylcarbamothioyl)benzamide] and L2 = N‐(phenylcarbamothioyl)cyclohexanecarboxamide] were synthesized and well characterized. The single crystal X‐ray diffraction studies revealed the coordination mode and the geometry of the complexes. The two complexes adopted general piano‐stool (three‐legged) geometry with a novel coordination mode of aroyl/acylthiourea through amide N (anionic) and thiocarbonyl S (neutral). This type of monobasic bidentate coordination of the aroyl/acylthiourea ligand was witnessed the first time around the metal ion. The coordination of the complexes was well explained through geometric parameters and frontier molecular orbital parameter values computed at the B3LYP/SDD level. The synthesized complexes were also screened for their antibacterial, antifungal, antioxidant and in vitro antiproliferative activities. Complexes exhibited good antimicrobial agents against various pathogens. The antioxidant activity of the complex 2 has shown most potent activity with IC50 value of 48.55 ± 1.7 μM compared to the reference drug. In addition, the in vitro antiproliferative activity of the complex 2 showed excellent activity against HepG‐2 cell line with the IC50 value of 24.30 ± 1.20 μM which is close to Doxorubicin standard drug.

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“…To determine the chemical reactivity and selectivity Fukui function analysis was used. It is local reactivity descriptors that show the propensity of the electronic density to deform at a given position in order to accepting and donating the electrons [57][58][59][60]. The condensed Fukui function of nucleophilic, electrophilic and radial attack is calculated by using this equation, fr + = qr(N+1) -qr(N) for nucleophilic attack fr -= qr(N) -qr(N-1) for electrophilic attack fr 0 = 1/2 [qr(N+1) -qr(N-1)] for radical attack Fukui function and local softness for 9-chloroanthracene have been listed in Table - H21 > H16 = H22 and nucleophilic case is C5 and C7.…”

Section: Fukui Function Analysismentioning

confidence: 99%

A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

Srikanth¹,

Konakanchi

Prashanth

2019

Asian J. Chem.

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The experimental FT-IR spectral analysis of 9-chloroanthracene has worked out by using density functional theory (DFT). The optimized molecular structure and minimum energy of 9-chloroanthracene has analyzed using DFT/B3LYP functional employing 6-311++G(d,p) basis set. The vibrational frequencies along with IR intensities were computed, scaling was used for a better fit between the experimental and computed frequencies, they agreed with rms error 8.48 cm-1 for 9-chloroanthracene. The NLO behaviour of the molecule is investigated from first-order hyperpolarizability. The HOMO and LUMO energies are evaluated to demonstrate the chemical stability, reactivity of molecule. The MESP over the molecules were plotted to evaluate electron density regions and thermodynamic parameters are calculated. Hyper conjugative interactions and charge delocalization of the molecule study from NBO analysis and Fukui functions are evaluated for 9-chloroanthracene. The molecular docking studies were performed against anticancer protein targets Tyrosinase and HER2.

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Zn(II), Cd(II) and Hg(II) metal complexes of 2-aminonicotinaldehyde: Synthesis, crystal structure, biological evaluation and molecular docking study

Cited by 30 publications

References 35 publications

A half-sandwich Ta^V dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity

A half-sandwich Ta^V dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity

Unusual coordination mode of aroyl/acyl thiourea ligands and their π‐arene ruthenium (II) piano‐stool complexes: Synthesis, molecular geometry, theoretical studies and biological applications

A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

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Zn(II), Cd(II) and Hg(II) metal complexes of 2-aminonicotinaldehyde: Synthesis, crystal structure, biological evaluation and molecular docking study

Cited by 30 publications

References 35 publications

A half-sandwich TaV dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity

A half-sandwich TaV dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity

Unusual coordination mode of aroyl/acyl thiourea ligands and their π‐arene ruthenium (II) piano‐stool complexes: Synthesis, molecular geometry, theoretical studies and biological applications

A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

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A half-sandwich Ta^V dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity

A half-sandwich Ta^V dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity