Synthesis, characterization, molecular modeling, antioxidant and microbial properties of some Titanium(IV) complexes of schiff bases

Uddin, Mohammad Nasir; Khandaker, Sonia; Moniruzzaman, Md.; Amin, Mohammad Al; Shumi, Wahhida; Rahman, Md. Atiar; Rahman, Sheikh Mahbubur

doi:10.1016/j.molstruc.2018.04.025

Cited by 29 publications

(15 citation statements)

References 19 publications

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“…Antioxidants function by freely donating electrons to free radicals without changing into electron-scavenging substances themselves [40,41]. They are chemicals that avert or reduce the harm caused by free radicals and can also be called free radical scavengers [42][43][44]. Free radicals are molecules that have one or more unpaired electrons.…”

Section: Total Antioxidant Capacitymentioning

confidence: 99%

“…They are unstable and very reactive molecules because of the unpaired electrons. In order to be stable, free radicals either donate or accept electrons from another molecules which then become free radicals [43,45]. These new free radicals will either donate or accept electrons from another molecules, thereby, initiating chain reactions.…”

Section: Total Antioxidant Capacitymentioning

confidence: 99%

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DFT Calculations and Total Antioxidant Capacity Studies of some Substituted Monodentate Salicylaldimines

Demehin¹

2021

JSRR

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Three substituted monodentate salicylaldimines namely 5-chloro-N-[(2- methoxy) phenyl] salicylaldimine [I], 5-chloro-N-[(4-chloro)phenyl]salicylaldimine [II] and 5-chloro-N-[(2-methyl-5-chloro)phenyl] salicylaldimine [III] were synthesized and characterized by elemental analysis, IR, UV, 1H and 13C NMR. Theoretical calculations were also performed on the optimized structures of the compounds. The IR, NMR and UV spectra of the compounds were calculated and the results compared with the corresponding experimental spectra to augment the structural elucidation. The calculated IR, NMR and UV values were in agreement with the experimental results. The total antioxidant capacities of the compounds were determined by phosphomolybdenum assay.

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Section: Total Antioxidant Capacitymentioning

confidence: 99%

Section: Total Antioxidant Capacitymentioning

confidence: 99%

DFT Calculations and Total Antioxidant Capacity Studies of some Substituted Monodentate Salicylaldimines

Demehin¹

2021

JSRR

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“…Ligand and complex geometries can be optimized through computational methods (21). Optimization of molecular geometries for Fe-Phen, Ni-Phen and Zn-Phen metal complexes using PM3 (Parameterized Model 3) with a gradient change limit of 0.01 kcal/Å.mol, with gradient boundaries comrade based on the Polak-Ribiere method in the Windows 8 based version of Hyperchem version 8.0.10.…”

Section: Optimization Of Complex Molecular Compoundsmentioning

confidence: 99%

Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis

Rakhman

Zam

Umar

et al. 2020

Journal of the Turkish Chemical Society Section A: Chemistry

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Geometric modeling and geometric optimization of Fe(III)-1,10-phenantroline (Fe-Phen), Ni II)-1,10-phenantroline (Ni-Phen) and Zn(II)-1,10-phenantroline (Zn-Phen) compounds have been carried out computing using the semi-empirical method of PM3. The spectral measurements and the study of complex electronic compositions using the UV-Vis spectrophotometer and simulation of ZINDO/s (Zerner's Neglect of Differential Overlap) calculations. The optimum result of the geometry of complex molecule found there is a change of charge in each complex with stable energy. The UV-Vis spectra measurements showed λmax in the Fe-Phen complex: 315.50 nm, Ni-Phen complex: 325.00 nm and Zn-Phen complex: 315.00 nm. The electronic transition occurring at these three complexes shows the transition characteristics of electrons at the level of the molecular orbitals π to π* and the degree of the molecular orbitals n to π⃰. Electron transition energy in complex orbital molecules can be observed in the energy changes of each molecular orbitals.

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“…Though different anti-tuberculosis drugs are available in the market, MDR-TB and XDR-TB indicating the importance of the discovery of new drugs against TB [3][4][5]. Due to the simple synthesis method, coordination variety, catalytic, medicinal and biological applications Schiff base ligands and their metal complexes achieved much attention [6]. Many of the Schiff base metal complexes act as antifungal, antibacterial [7], antiviral [8], herbicidal [9], analgesic [10], anti-inflammation [11,12], antioxidant [6,13], antitumor [14,15], anticancer [16,17], antitubercular [18][19][20] agent.…”

Section: Introductionmentioning

confidence: 99%

“…Due to the simple synthesis method, coordination variety, catalytic, medicinal and biological applications Schiff base ligands and their metal complexes achieved much attention [6]. Many of the Schiff base metal complexes act as antifungal, antibacterial [7], antiviral [8], herbicidal [9], analgesic [10], anti-inflammation [11,12], antioxidant [6,13], antitumor [14,15], anticancer [16,17], antitubercular [18][19][20] agent. Previously, many investigations have been demonstrated that, Schiff base with aromatic and hetarocyclic ring coordinated with transitional metals show potential activity against MTB and different microorganisms [18,[20][21][22][23][24], suggesting new possible candidate to break the resistant of MTB.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of anti-tuberculosis activity of some oxotitanium(IV) Schiff base complexes; molecular docking, dynamics simulation and ADMET studies

2020

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Schiff base and their metal complexes have a wide range of chemical, biological, and medicinal applications including tuberculosis. Multi-drug resistant and extensively drug-resistant tuberculosis indicating the importance of new potent agent for tuberculosis. Herein, we report the optimization of some bis-unsymmetric dibasic tetradentate N 2 O 2 oxotitanium (IV) Schiff base complexes based on density functional theory. All the compounds were optimized at B3LYP/6-31G (d) level of theory. Frontier molecular orbital features, thermodynamic properties, dipole moment, electrostatic potential were investigated. All the compounds were subjected for molecular docking against beta-lactamase (BlaC) protein (3ZHH) to search binding affinity, binding mode(s). Molecular dynamics simulation was performed for the best bounded complex (C3) to observe the stability of protein-drug complexes. It was observed that all compounds were thermodynamically stable, while the addition of metal oxide increases thethermochemical stability, dipole moment, and chemical softness. Molecular docking and non-bonding interactions result disclosed the significant binding and interactions of some compounds with the receptor protein. ADMET calculations suggesting, all the compounds are non-carcinogenic and safe for biological use. Finally, this study may be helpful to design of new anti-tuberculosis agent. Graphic abstractKeywords Tuberculosis · Schiff base · Molecular docking · Molecular dynamics · ADMET CEO, The Red-Green Research Centre for his valuable suggestion during molecular docking and dynamic simulation.Author contributions MU performed all quantum mechanical calculation and data collection. MJ performed the dynamics simulation. MU and MJ wrote the manuscript draft. MNU revised the manuscript.

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Synthesis, characterization, molecular modeling, antioxidant and microbial properties of some Titanium(IV) complexes of schiff bases

Cited by 29 publications

References 19 publications

DFT Calculations and Total Antioxidant Capacity Studies of some Substituted Monodentate Salicylaldimines

DFT Calculations and Total Antioxidant Capacity Studies of some Substituted Monodentate Salicylaldimines

Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis

Evaluation of anti-tuberculosis activity of some oxotitanium(IV) Schiff base complexes; molecular docking, dynamics simulation and ADMET studies

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