Synthesis of the Three Mixed-Ligand Metal Complexes and One Organic Salt of 3,5-Dinitrobenzoic Acid for Biopharmaceutical Optimization Through Monoethanol-Amine. Structures and Dft Studies of Complexes

2020 ◽  
Author(s):  
Avazbek Ibragimov ◽  
Jamshid Ashurov ◽  
Aziz Ibragimov ◽  
Alisher Eshimbetov
Keyword(s):  
Metal Complexes ◽  
Mixed Ligand ◽  
Organic Salt ◽  
Dft Studies ◽  
Monoethanol Amine

Mixed ligand-metal Complexes of 2-(butan-2-ylidene) hydrazinecarbothioamide- Synthesis, Characterization, Computer Aided Drug Character Evaluation and in vitro Biological Activity Assessment

2019 ◽  
Vol 15 ◽  
Author(s):  
Tahmeena Khan ◽  
Rumana Ahmad ◽  
Iqbal Azad ◽  
Saman Raza ◽  
Seema Joshi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Metal Complexes ◽  
Condensation Reaction ◽  
Dose Range ◽  
Biological Significance ◽  
Mixed Ligand ◽  
Binding Energies ◽  
Mixed Ligand Complexes ◽  
E Coli ◽  
Topo Ii

Background: Mixed ligand-metal complexes are efficient chelating agents because of flexible donor ability. Mixed ligand complexes containing hetero atoms sulphur, nitrogen and oxygen have been probed for their biological significance. Objective: Nine mixed ligand-metal complexes of 2-(butan-2-ylidene) hydrazinecarbothioamide (2-butanone thiosemicarbazone) and pyridine, bipyridine or 2-picoline as co-ligands were synthesized with Cu, Fe and Zn. The complexes were tested against MDA-MB231 (MDA) and A549 cell lines. Antibacterial activity was tested against S. aureus and E. coli. The drug character of the complexes was evaluated on several parameters viz. physicochemical properties, bioactivity scores, toxicity assessment and absorption, distribution, metabolism, excretion and toxicity (ADMET) profile assessment using various automated softwares. Molecular docking of the complexes was also performed with two target proteins. Method and Results: The mixed ligand-metal complexes were synthesized by condensation reaction for 4-5 h. The characterization was done by elemental analysis, 1H-NMR, FT-IR, molar conductance and UV spectroscopies. Molecular docking was performed against ribonucleotide reductase (RR) and topoisomerase II (topo II). [Cu(C5H11N3S)(py)2(CH3COO)2], [Zn(C5H11N3S)(bpy)(SO4)] and [Zn(C5H11N3S)(2-pic)2(SO4)] displayed the lowest binding energies with respect to RR. Against topo II [Cu(C5H11N3S)(py)2(CH3COO)2], [Cu(C5H11N3S)(bpy)(CH3COO)2] and [Zn(C5H11N3S)(2-pic)2(SO4)] had the lowest energies. The druglikness assessment was done using Leadlikeness and Lipinski’s rules. Against topo II [Cu(C5H11N3S)(py)2(CH3COO)2], [Cu(C5H11N3S)(bpy)(CH3COO)2] and [Zn(C5H11N3S)(2-pic)2(SO4)] had the lowest energies. Not more than two violations were obtained in case of each filtering rule showing drug like character of the mixed ligand complexes. Several of the complexes exhibited positive bioactivity scores and almost all the complexes were predicted to be safe with no hazardous effects. All the complexes were predicted to have no mutagenic character as shown by the Ames test [Zn(C5H11N3S)(py)2(SO4)] showed potential activity against MDA. [Co(C5H11N3S(bpy)(Cl)2] was also active against MDA. [Cu(C5H11N3S)(2-pic)2(CH3COO)2] also showed 27.6% cell viability at 100 µM against MDA. Against A549 [Co(C5H11N3S)(py)2(Cl)2], [Cu(C5H11N3S)(py)2(CH3COO)2] and [Co(C5H11N3S(bpy)(Cl)2] were active. [Co(C5H11N3S)(bpy)(Cl)2] and [Cu(C5H11N3S)(2-pic)2(CH3COO)2] were active against S. aureus. [Co(C5H11N3S)(2-pic)2(Cl)2] and [Zn(C5H11N3S)(2-pic)2(SO4)] were active at lower concentrations against S.aureus. Against E. coli, [Zn(C5H11N3S)(2-pic)2(SO4)] showed activity at 18-20mg dose range.

scholarly journals Synthesis, DFT Calculations, Antiproliferative, Bactericidal Activity and Molecular Docking of Novel Mixed-Ligand Salen/8-Hydroxyquinoline Metal Complexes

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4725
Author(s):  
Badriah Saad Al-Farhan ◽  
Maram T. Basha ◽  
Laila H. Abdel Rahman ◽  
Ahmed M. M. El-Saghier ◽  
Doaa Abou El-Ezz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Metal Complexes ◽  
Wide Spectrum ◽  
Mixed Ligand ◽  
Molecular Formula ◽  
Hep G2 ◽  
Anticancer Activities ◽  
Azomethine Group ◽  
Ic50 Values

Despite the common use of salens and hydroxyquinolines as therapeutic and bioactive agents, their metal complexes are still under development. Here, we report the synthesis of novel mixed-ligand metal complexes (MSQ) comprising salen (S), derived from (2,2′-{1,2-ethanediylbis[nitrilo(E) methylylidene]}diphenol, and 8-hydroxyquinoline (Q) with Co(II), Ni(II), Cd(II), Al(III), and La(III). The structures and properties of these MSQ metal complexes were investigated using molar conductivity, melting point, FTIR, 1H NMR, 13C NMR, UV–VIS, mass spectra, and thermal analysis. Quantum calculation, analytical, and experimental measurements seem to suggest the proposed structure of the compounds and its uncommon monobasic tridentate binding mode of salen via phenolic oxygen, azomethine group, and the NH group. The general molecular formula of MSQ metal complexes is [M(S)(Q)(H2O)] for M (II) = Co, Ni, and Cd or [M(S)(Q)(Cl)] and [M(S)(Q)(H2O)]Cl for M(III) = La and Al, respectively. Importantly, all prepared metal complexes were evaluated for their antimicrobial and anticancer activities. The metal complexes exhibited high cytotoxic potency against human breast cancer (MDA-MB231) and liver cancer (Hep-G2) cell lines. Among all MSQ metal complexes, CoSQ and LaSQ produced IC50 values (1.49 and 1.95 µM, respectively) that were comparable to that of cisplatin (1.55 µM) against Hep-G2 cells, whereas CdSQ and LaSQ had best potency against MDA-MB231 with IC50 values of 1.95 and 1.43 µM, respectively. Furthermore, the metal complexes exhibited significant antimicrobial activities against a wide spectrum of both Gram-positive and -negative bacterial and fungal strains. The antibacterial and antifungal efficacies for the MSQ metal complexes, the free S and Q ligands, and the standard drugs gentamycin and ketoconazole decreased in the order AlSQ > LaSQ > CdSQ > gentamycin > NiSQ > CoSQ > Q > S for antibacterial activity, and for antifungal activity followed the trend of LaSQ > AlSQ > CdSQ > ketoconazole > NiSQ > CoSQ > Q > S. Molecular docking studies were performed to investigate the binding of the synthesized compounds with breast cancer oxidoreductase (PDB ID: 3HB5). According to the data obtained, the most probable coordination geometry is octahedral for all the metal complexes. The molecular and electronic structures of the metal complexes were optimized theoretically, and their quantum chemical parameters were calculated. PXRD results for the Cd(II) and La(III) metal complexes indicated that they were crystalline in nature.

Screening the efficient biological prospects of triazole allied mixed ligand metal complexes

2017 ◽  
Vol 1150 ◽  
pp. 374-382 ◽  
Author(s):  
Ponnukalai Ponya Utthra ◽  
Ganesan Kumaravel ◽  
Natarajan Raman
Keyword(s):  
Metal Complexes ◽  
Mixed Ligand

scholarly journals Synthesis, Characterization and Antimicrobial Activities of Sulfadiazine Schiff Base and Phenyl Dithiocarbamate Mixed Ligand Metal Complexes

2018 ◽  
Vol 08 (08) ◽  
pp. 346-354
Author(s):  
Benjamin Chibuzo Ejelonu ◽  
Sulaiman Adeoye Olagboye ◽  
Oluwatoba Emmanuel Oyeneyin ◽  
Oladipo Adebayo Ebiesuwa ◽  
Oluwatomisin Emmanuel Bada
Keyword(s):  
Schiff Base ◽  
Metal Complexes ◽  
Antimicrobial Activities ◽  
Mixed Ligand

Antimicrobial and Toxicological Studies of Mixed Ligand Transition Metal Complexes of Schiff Bases

2002 ◽  
Vol 2 (12) ◽  
pp. 797-799 ◽  
Author(s):  
M. Saidul Islam . ◽  
M. Akhter Farooque . ◽  
M.A.K. Bodruddoza . ◽  
M. Ashik Mosaddik . ◽  
M. Shahidul Alam .
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Schiff Bases ◽  
Transition Metal Complexes ◽  
Mixed Ligand ◽  
Toxicological Studies
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