Quantum Chemical Parameters of Some Organic Corrosion Inhibitors, Pyridine, 2-Picoline 4-Picoline and 2,4-Lutidine, Adsorption at Aluminum Surface in Hydrocholoric and Nitric Acids and Comparison Between Two Acidic Media.

Monajjemi, Majid; Моллаамин, Ф.; Gholami, Maryam; Yoosbashizadeh, H.; Sadrnezhad, Seyyed Khatiboleslam; Passdar, Hoda

doi:10.1515/mgmc.2003.26.6.349

Cited by 27 publications

(16 citation statements)

References 13 publications

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“…In our study, differences of force fields are debated through comparing density and energies with OPLS and AMBER via Monte Carlo optimization. In addition, a Hyperchem professional release 7.01 program has been applied for some additional keywords such as PM3MM, PM6 (pseudo=lanl2 for inh3 (JMF 1586) and pseudo=CEP for inh [1,[2][3][4][5][6]) [49,50].…”

Section: Theoretical Background and Methodologymentioning

confidence: 99%

Thermodynamic Research on the Inhibitors of Coronavirus Through Drug Delivery Method

Моллаамин

Monajjemi

2021

J. Chil. Chem. Soc.

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Based on CoVs, the genomic structure is arranged in a +ssRNA with approximately 30 kb in length which is the biggest known RNA viruses including a 5′-cap structure and 3′-poly-A tail. CoVs, (positive stranded RNA viruses), can infect humans and multiple species of animals, cause enteric, respiratory, and central nervous system diseases in many species. These viruses are important for anti-CoV drug delivery through a pivotal function in viral gene expression and replication through the proteolytic processing of replicase polyproteins. In this paper, it has been illustrated the linkage of 6 inhibitors of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide, "inh1", NSC 158362, "inh2",JMF 1586 ,"inh3",(N-(2-aminoethyl)-1-1ziridine-ethanamine) , "inh4" ,[(Z)-1-thiophen-2ylethylideneamino]thiourea, "inh5" and Vanillinbananin, "inh6", to CoVs by forming the complexes of "inhibitor-CoV" in water phase through the H-bonding using some physico-chemical properties including heat of formation , Gibbs free energy , electronic energy , charge distribution of active parts in the hydrogen bonding ,NMR estimation of inhibitor jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the CoV, positive frequency and intensity of different normal modes of these structures.The theoretical calculations were done at various levels of theory in water simulated medium to gain the more accurate equilibrium geometrical results, and infrared spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually determined to elucidate the structural flexibility and substrate binding of six inhibitors including jointed to TMH, inh[1-6]-TMH. A comparison of these structures with two configurations provides new insights for the design of substrate-based inhibitors targeting CoV. This indicates a feasible model for designing wide-spectrum inhibitors against CoV-associated diseases.The structure-based optimization of these structures has yielded two more efficacious lead compounds, N and O atoms through forming the hydrogen bonding (hydrogen-bonding) with potent inhibition against CoV (Tyr160-Met161-His162) because of water polar medium which has been abbreviated as TMH in this paper.

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Section: Theoretical Background and Methodologymentioning

confidence: 99%

Thermodynamic Research on the Inhibitors of Coronavirus Through Drug Delivery Method

Моллаамин

Monajjemi

2021

J. Chil. Chem. Soc.

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“…Gaussian 98 offers a wide variety of Density Functional Theory (DFT). [23][24][25][26] Energies, 27 analytic gradients, and true analytic frequencies [28][29][30][31][32][33][34][35] are available for all DFT models. In Hartree-Fock theory, the energy has the form:…”

Section: Computational Detailsmentioning

confidence: 99%

The Effect of Exchange and Correlation on Properties of Carbon Nanotube Structure: A DFT study

Bakhshi¹,

Моллаамин²,

Monajjemi³

2011

Journal of the Korean Chemical Society

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As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work.

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“…Naturally, we can find various anthocyanins because of complex glycosylation models over some aglycones. Statistically, among twenty-five aglycones indicated in vegetables and fruits, only cyanidin, delphinidin, malvidin, pelargonidin, peonidin, and Petunidin have the large amounts [15][16][17]. Anthocyanins are excessively colored at low pH through the eight conjugated double bonds indicating a positive charge of the structure that show the variety of color because of the different replacements in B ring of the principal chain ( blue with hydroxyl replacements and red with methoxyl groups ) [18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Chemical structural and thermodynamic study of anthocyanins family in viewpoint of electron transfer

2019

Biointerface Res Appl Chem

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Today, most of the anthocyanins which have been discovered in nature derive from six anthocyanidin aglycones result of flavylium backbone with different glycosylations and acylations including Cyanidin, Pelargonidin, Peonidin, Delphinidin, Malvidin and Petunidin. In this work, it has been investigated the information available concerning the electronic structure, physicochemical properties and the biological activity of six anthocyanins including Cyanidin, Pelargonidin, Peonidin, Delphinidin, Malvidin and Petunidin with different amounts in nature associating in fruits and vegetables related to health promoting effects toward a perceptible understanding of their stability and color. The various anthocyanins absorb the light and are generators for produced colors of the red, blue and purple in vegetables and fruits. In the present work, Infrared quantum chemical of modeling method and the Monte Carlo simulation were employed to predict the activity of anthocyanins indicating stabilization of their color due to their electronic structure using theoretical methods. So, the spin density and partial charges have been accomplished by fitting the electrostatic potential to the fixed charge of O+17, O+17 , O+7, O+16 , O+7 and O+7 cations in Cyanidin, Pelargonidin, Peonidin, Delphinidin, Malvidin and Petunidin. Then, Monte Carlo simulation unravel the logic agreement results through calculation of the relation confidents in the electrophilic structures; R² petunidin = 0.9208, R2 malvidin= 0.9206, R² delphinicin= 0.8964, R² peonidin = 0.891, R² pelargonidin= 0.8496, and R² cyanidin= 0.8237. Anthocyanins adequately reproduce the vibrational spectra, pointing to this theoretical technique as a promising approach for predicting the spectroscopic properties of normal modes and atomic orbital of electron population.

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Quantum Chemical Parameters of Some Organic Corrosion Inhibitors, Pyridine, 2-Picoline 4-Picoline and 2,4-Lutidine, Adsorption at Aluminum Surface in Hydrocholoric and Nitric Acids and Comparison Between Two Acidic Media.

Cited by 27 publications

References 13 publications

Thermodynamic Research on the Inhibitors of Coronavirus Through Drug Delivery Method

Thermodynamic Research on the Inhibitors of Coronavirus Through Drug Delivery Method

The Effect of Exchange and Correlation on Properties of Carbon Nanotube Structure: A DFT study

Chemical structural and thermodynamic study of anthocyanins family in viewpoint of electron transfer

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