scholarly journals Reactivity and Stability of Metalloporphyrin Complex Formation: DFT and Experimental Study

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4221 ◽  
Author(s):  
Rimadani Pratiwi ◽  
Slamet Ibrahim ◽  
Daryono H. Tjahjono
Keyword(s):  
Lower Energy ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Binding Constants ◽  
Stable Complex ◽  
Chemical Hardness ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

The interaction of three cationic porphyrins—meso-tetrakis (N-methylpyridinium-4-yl) porphyrin (TMPyP), meso-tetrakis (1,3-dimethylimidazolium-2-yl) porphyrin (TDMImP), and meso-tetrakis (1,2-dimethylpyrazolium-4-yl) porphyrin (TDMPzP)—with five heavy metals was studied computationally, and binding constants were calculated based on data obtained by an experimental method and compared. The reactivity and stability of their complexes formed with lead, cadmium, mercury, tin, and arsenic ions were observed in DFT global chemical reactivity descriptors: the electronic chemical potential (µ), chemical hardness (η), and electrophilicity (ω). The results show that M-TDMPzP has higher chemical hardness and lower electrophilicity compared to M-TMPyP and M-TDMImP, indicating the reaction of TDMPzP with metals will form a more stable complex. Specifically, Cd-TDMPzP complexes can stabilize the system, with a lower energy and electronic chemical potential, higher chemical hardness, smaller electrophilicity, and higher binding constant value compared to Pb-TDMPzP and Hg-TDMPzP. This result suggests that the interaction of the Cd2+ ion with TDMPzP will produce a stable complex.

scholarly journals DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety

2014 ◽  
Vol 79 (4) ◽  
pp. 435-443 ◽  
Author(s):  
Selma Spirtovic-Halilovic ◽  
Mirsada Salihovic ◽  
Hurija Dzudzevic-Cancar ◽  
Snezana Trifunovic ◽  
Suncica Roca ◽  
...  
Keyword(s):  
Chemical Potential ◽  
Chemical Reactivity ◽  
Antibacterial Activities ◽  
Chemical Hardness ◽  
Reactivity Descriptors ◽  
Bacillus Subtilis Atcc ◽  
Chemical Reactivity Descriptors ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activity correlates well with chemical reactivity descriptors of molecules.

New molecular target insights about protein kinases of the Plasmodium falciparum. Using molecular docking and DFT-based reactivity descriptors

2017 ◽  
Vol 16 (08) ◽  
pp. 1750076 ◽  
Author(s):  
Alejandro Morales-Bayuelo
Keyword(s):  
Plasmodium Falciparum ◽  
Protein Kinases ◽  
Density Functional ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Binding Pocket ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Hinge Zone

Currently, there is increasing interest in the potential of malaria inhibitors in Plasmodium falciparum activity. In this work, is propose a possible alternative to classifying 154 antimalarials, with P. falciparum activity. These antimalarials were synthesized by the Chibale’s group ( http://www.kellychibaleresearch.uct.ac.za/ ), with the goal of finding new insights on the binding pocket of the protein kinase PfPK5, PfPK7, PfCDPK1, PfCDPK4, PfMAP1, and PfPK6 of the malaria parasite. However, there is only information about crystallography of PfPK5 and PfPK7. The protein kinases PfCDPK1, PfCDPK4, PfMAP1, and PfPK6 were modeled using molecular homology. The validation used shows that our homology models can be an alternative for the protein kinases from P. falciparum, unknown today. The antimalarials were classified by taking into account the interactions in the hinge zone. These ligands bind to the kinase through the formation of one of two hydrogen bonds, with the backbone residues of the hinge region connecting the kinase N- and C-terminal loops. These interactions were supported by a reactivity chemistry analysis, using global chemical reactivity descriptors such as chemical potential, hardness, softness, electrophilicity, and the Fukui functions as local reactivity descriptors, within the Density Functional Theory (DFT) context.

scholarly journals Therortical Studies and Investagting of Selected Potnet CDK2 Inhibitors as Anticancer Agents

2021 ◽  
Author(s):  
Mohammad J Abunuwar ◽  
Adnan A Dahadha
Keyword(s):  
Anticancer Agents ◽  
Density Functional ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Three Dimensional ◽  
Data Bank ◽  
Basis Set ◽  
Chemical Hardness ◽  
Cyclin Dependent Kinase ◽  
Reactivity Descriptors

Abstract In this study eight selected of the most potent cyclin dependent kinase 2 inhibitors in which targeting adenosine triphosphate -pocket site theoretically investigated to support literature information of frontier molecular orbitals, molecular electrostatic maps, and global chemical reactivity descriptors such as chemical hardness, chemical softness, chemical potential, electronegativity and electrophilicity of cyclin dependent kinase 2 inhibitors. Calculation and three-dimensional plotting were achieved through Gaussian 09W and Gausview 6 software’s utilizing density functional theory quantum modeling applying both hybrids extended and not extended basis set. Crystal structure of CDK2 with inhibitors was obtained from protein data bank and visualized through PyMol Schrödinger software to assign polar and non-polar interactions of inhibitors with enzyme. A promising conclusion trend obtained in this research regarding to molecules that could have an inhibition activity toward the cyclin dependent kinase 2 enzymes. Our theoretical investigation emphasizes that, the anti-cancer activity has directly relationship with value of chemical hardness and chemical softness, where the most potent compounds was the pyrazolopyrimidine and imidazole pyrimidine and they have higher chemical hardness value and at the same time lower value of chemical softness compared with the rest of compounds.

New Quantum Chemical Method for Assessing the Relative Activity of Antioxidants

2019 ◽  
pp. 96-104 ◽  
Author(s):  
T.A. Yarkova ◽  
A.M. Gyulmaliev
Keyword(s):  
Antioxidant Activity ◽  
Quantum Chemical ◽  
Chemical Potential ◽  
Relative Activity ◽  
Molecular Orbitals ◽  
Chemical Hardness ◽  
Test Substance ◽  
Lowest Unoccupied Molecular Orbitals ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

A new method for evaluating the antioxidant activity of organic compounds based on quantum chemical calculations of their electronic structure using the DFT B3LYP/6-31G (d, p) method has been proposed. The geometric parameters of antioxidant molecules were optimized and the reactivity indices were determined from the energy values of the highest occupied and the lowest unoccupied molecular orbitals: absolute electronegativity; electronic chemical potential; absolute "chemical hardness". The found indicators allow us to quantify the antioxidant activity by building their dependence on the energy of the lower vacant molecular orbitals. The correlation of the obtained parameters with the standard, such as trolox, allows determining the relative antioxidant activity of the test substance.

Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

2016 ◽  
Vol 18 (36) ◽  
pp. 25721-25734 ◽  
Author(s):  
Carlos Cárdenas ◽  
Farnaz Heidar-Zadeh ◽  
Paul W. Ayers
Keyword(s):  
Chemical Potential ◽  
Reference Data ◽  
Ionization Potentials ◽  
Chemical Hardness ◽  
Electron Affinities ◽  
Atomic Ions ◽  
Isoelectronic Series ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities.

scholarly journals Synthesis of Functionalized Thiophene Based Pyrazole Amides via Various Catalytic Approaches: Structural Features through Computational Applications and Nonlinear Optical Properties

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 360
Author(s):  
Iram Kanwal ◽  
Nasir Rasool ◽  
Syeda Huda Mehdi Zaidi ◽  
Zainul Amiruddin Zakaria ◽  
Muhammad Bilal ◽  
...  
Keyword(s):  
Chemical Potential ◽  
Chemical Reactivity ◽  
Structural Features ◽  
Frontier Molecular Orbital ◽  
Chemical Hardness ◽  
Reactivity Descriptors ◽  
Nmr Data ◽  
Amide Derivatives ◽  
Non Linear ◽  
Linear Optical

In the present study, pyrazole-thiophene-based amide derivatives were synthesized by different methodologies. Here, 5-Bromothiophene carboxylic acid (2) was reacted with substituted, unsubstituted, and protected pyrazole to synthesize the amide. It was observed that unsubstituted amide (5-bromo-N-(5-methyl-1H-pyrazol-3-yl)thiophene-2-carboxamide (7) was obtained at a good yield of about 68 percent. The unsubstituted amide (7) was arylated through Pd (0)-catalyzed Suzuki–Miyaura cross-coupling, in the presence of tripotassium phosphate (K3PO4) as a base, and with 1,4-dioxane as a solvent. Moderate to good yields (66–81%) of newly synthesized derivatives were obtained. The geometry of the synthesized compounds (9a–9h) and other physical properties, like non-linear optical (NLO) properties, nuclear magnetic resonance (NMR), and other chemical reactivity descriptors, including the chemical hardness, electronic chemical potential, ionization potential, electron affinity, and electrophilicity index have also been calculated for the synthesized compounds. In this study, DFT calculations have been used to investigate the electronic structure of the synthesized compounds and to compute their NMR data. It was also observed that the computed NMR data manifested significant agreement with the experimental NMR results. Furthermore, compound (9f) exhibits a better non-linear optical response compared to all other compounds in the series. Based on frontier molecular orbital (FMO) analysis and the reactivity descriptors, compounds (9c) and (9h) were predicted to be the most chemically reactive, while (9d) was estimated to be the most stable among the examined series of compounds.

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