Molecular structure, vibrational spectroscopic analysis (IR &amp; Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

Mıhçıokur, Özlem; Özpozan, Talat

doi:10.1016/j.molstruc.2017.07.064

Cited by 39 publications

(15 citation statements)

References 57 publications

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“…The HOMO orbital showed a significant correlation with Ki only in the MP receptor (0.47) and the HOMO-1 orbital only in MP (0.81) and NO (0.92). The energies of the HOMO and HOMO-1 molecular orbitals are strongly related to the ionization potential of a molecule and are indicative of the nucleophilic character of the species [ 38 , 39 , 40 ]. The results for HOMO (MP) and HOMO-1 (MP and NO) presented by Z91 and Z20 were close to those of the control molecules.…”

Section: Resultsmentioning

confidence: 99%

An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods

et al. 2018

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The antioxidant activity of molecules constitutes an important factor for the regulation of redox homeostasis and reduction of the oxidative stress. Cells affected by oxidative stress can undergo genetic alteration, causing structural changes and promoting the onset of chronic diseases, such as cancer. We have performed an in silico study to evaluate the antioxidant potential of two molecules of the zinc database: ZINC08706191 (Z91) and ZINC08992920 (Z20). Molecular docking, quantum chemical calculations (HF/6-31G**) and Pearson’s correlation have been performed. Molecular docking results of Z91 and Z20 showed both the lower binding affinity (BA) and inhibition constant (Ki) values for the receptor-ligand interactions in the three tested enzymes (cytochrome P450—CP450, myeloperoxidase—MP and NADPH oxidase—NO) than the control molecules (5-fluorouracil—FLU, melatonin—MEL and dextromethorphan—DEX, for each receptor respectively). Molecular descriptors were correlated with Ki and strong correlations were observed for the CP450, MP and NO receptors. These and other results attest the significant antioxidant ability of Z91 and Z20, that may be indicated for further analyses in relation to the control of oxidative stress and as possible antioxidant agents to be used in the pharmaceutical industry.

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Section: Resultsmentioning

confidence: 99%

An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods

et al. 2018

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“…The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are located at the outermost frontiers of the molecule [46][47][48][49]. Frontiers molecular orbitals (FMO) are used to determine the electronic and optical properties of the molecule.…”

Section: Frontier Molecular Orbitals [Homo-lumo]mentioning

confidence: 99%

Synthesis, spectral characterization and DFT calculations of novel macro MADIX agent: mechanism of addition-fragmentation reaction of xanthate compound

2020

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In this study, the macromolecular design was performed via interchange of xanthates (MADIX) polymerization. The macro RAFT/MADIX agent containing the structure of polytetrahydrofuran (PTHF) (average Mn ~ 1000 g/mol) was synthesized to use in the polymerization. PS-b-PTHF-b-PS triblock copolymer was obtained by styrene-controlled radical polymerization using the RAFT/MADIX agent. The plot of ln [M] o /[M] versus monomer concentration versus polymerization time exhibits first-order kinetic behavior. Block copolymer formation has a controlled character. The formation of the narrow molecular weight polymer controlled by the styrene's RAFT/MADIX polymerization is confirmed by the increase in the polymerization time of the molecular weight. The results are in good agreement with theoretical values. Block copolymers having a narrow molecular weight distribution and a predetermined average molecular weight have been obtained using this polymerization process. The synthesized RAFT/MADIX agents, polymer, and copolymers were characterized by NMR and FT-IR spectroscopy, GPC, and differential scanning calorimetry. Based on the vibration analysis, the thermodynamic properties of the compound were also calculated. Optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were analyzed by DFT calculations. As a result of the DFT study with trimer and hexamer; although the chain length is increased, the energy parameters obtained are very proximate to each other.

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“…(2) The ionization potential (IP) and the electron affinity (EA) are related to the energy of HOMO and LUMO, respectively, within the framework of Koopmans' theorem [28,29]. This theorem determines the value (IP) and (EA) of the relationship between HOMO and the LUMO energy.…”

Section: B Optimization Geometry Of Phenol Derivativesmentioning

confidence: 99%

Corrosion Inhibitor Performance of Phenol Derivative using Density Functional Theory

Bakar¹,

Mohd-Kamal²,

Yaacob³

2019

IJRTE

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Metal-air batteries are demanded in nowadays as a potential replacement of lithium based batteries in storage applications. Because of corrosion occur in metal electrode, this corrosion limited the performance lifetime of the metal-air batteries. The aims of this paper to evaluate the performance inhibition efficiency of phenol derivatives using quantum approach. An inhibitors efficiency of eight phenol derivatives was calculated using Density Functional Theory (DFT) with B3LYP functional and 6-311(d,p) basis set. The parameter of electronic structure was calculated to determine the inhibition efficiency. All of the phenol derivatives led to an increase in inhibition efficiency except 5-Methyl-2-nitrophenol and 4-(Methoxycarbonyl)phenol. DFT show that Phenol, 2,6-dimethoxy-4-2-(2-propenyl) is higher inhibitor efficiency at 94%. As a conclusion, phenol derivatives extracted from the pyrolysis can be used as inhibitor to reducing the corrosion on metal.

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Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

Cited by 39 publications

References 57 publications

An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods

An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods

Synthesis, spectral characterization and DFT calculations of novel macro MADIX agent: mechanism of addition-fragmentation reaction of xanthate compound

Corrosion Inhibitor Performance of Phenol Derivative using Density Functional Theory

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