scholarly journals DFT simulations for the [6-p-cymene)RuCl2(apy)] complex

2020 ◽  
Author(s):  
Magno R. Antonichen ◽  
Sergio R. de Lazaro ◽  
Luis H. S. Lacerda ◽  
Flavia Marszaukowski ◽  
Ivelise D. L. Guimarães ◽  
...  
Keyword(s):  
Slight Reduction ◽  
Neutral Complex ◽  
Bond Lengths ◽  
Neutral Compound ◽  
Structural And Electronic Properties ◽  
Dft Simulations ◽  
Effective Drugs ◽  
Structure Evaluation ◽  
Anti Tumor Activity ◽  
Cl Atom

Anticarcinogen compounds are extensively investigated in current days. Among the potential alternatives to develop effective drugs for this purpose, stands out the ruthenium (II) complex presents satisfactory anti-tumor activity. In particular, this kind of compounds has been investigated as a possible substitute for Platinum-based drugs. However, Ru (II) complexes need more investigation to understand the ligands' effect on biological environments, such as cytotoxicity, metabolism, accumulation on tumor issues, and others. Therefore, in this work, a robust DFT/B3LYP theoretical investigation was performed using GAUSSIAN09 in order to investigate the effects of the +1 and -1 charges on structural and electronic properties of the (6-p-cymene)Ru(II)Cl2(apy) complex. The structure evaluation indicates that +1 charged complex has a slight reduction on the Ru – cymene, Ru – Cl and Ru – apy bond lengths regarding the neutral complex. On the other hand, -1 charged complex shows bond lengths very similar to the neutral compound, except by a very large distance between Ru and one Cl atom, indicating that such atoms were expelled.

scholarly journals Theoretical simulation for the [6-p-cymene)RuCl2(meapy)] complex

2020 ◽  
Author(s):  
José V. Dos Santos ◽  
Sergio R. de Lazaro ◽  
Luis H. S. Lacerda ◽  
Renan A. P. Ribeiro ◽  
Flavia Marszaukowski ◽  
...  
Keyword(s):  
Gas Phase ◽  
Molecular Orbital ◽  
Structural Changes ◽  
Frontier Orbitals ◽  
Theoretical Simulation ◽  
Water Solvent ◽  
Structural And Electronic Properties ◽  
Effective Drugs ◽  
Anti Tumor Activity ◽  
Orbital Composition

Anticarcinogen compounds are extensively investigated in current days. Among the potential alternatives to develop effective drugs for this purpose, stands out the ruthenium (II) complex presents satisfactory anti-tumor activity. In particular, this kind of compounds has been investigated as a possible substitute for Platinum-based drugs. However, Ru (II) complexes need more investigation to understand the ligands' effect on biological environments, such as cytotoxicity, metabolism, accumulation on tumor issues, and others. Therefore, in this work, a robust DFT/B3LYP theoretical investigation was performed using GAUSSIAN09 in order to investigate the effects of the water solvent on structural and electronic properties of the (6-p-cymene)Ru(II)Cl2(meapy) complex. The results indicate meaningful structural changes regarding gas phase due to water solvation. Likewise, the electronic results suggest the minimization of the frontier orbitals energy by water solvent while the molecular orbital composition is not affected.

scholarly journals Crystal structure ofcis-aquachloridobis(1,10-phenanthroline-κ2N,N′)chromium(III) tetrachloridozincate monohydrate from synchrotron data

2015 ◽  
Vol 71 (3) ◽  
pp. 288-290 ◽  
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Water Molecules ◽  
Coordination Environment ◽  
Bond Lengths ◽  
Hydrogen Bonding Pattern ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Cl Atom ◽  
Distorted Octahedral Coordination Environment

The structure of the title compound, [CrCl(C12H8N2)2(H2O)][ZnCl4]·H2O, has been determined from synchrotron data. The CrIIIion is bonded to four N atoms from two 1,10-phenanthroline (phen) ligands, one water molecule and a Cl atom in acisarrangement, displaying an overall distorted octahedral coordination environment. The Cr—N(phen) bond lengths are in the range of 2.0495 (18) to 2.0831 (18) Å, while the Cr—Cl and Cr—(OH2) bond lengths are 2.2734 (7) and 1.9986 (17) Å, respectively. The tetrahedral [ZnCl4]2−anion is slightly distorted owing to its involvement in O—H...Cl hydrogen bonding with coordinating and non-coordinating water molecules. The two types of water molecules also interact through O—H...O hydrogen bonds. The observed hydrogen-bonding pattern leads to the formation of a three-dimensional network structure.

Structural and Electronic Properties of Pt3 and Pt3M Clusters (M=Au, Ag, Sn, Fe)

2012 ◽  
Vol 463-464 ◽  
pp. 143-146
Author(s):  
Dong Mei Li
Keyword(s):  
Density Functional Theory ◽  
Energy Level ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Bond Lengths ◽  
Energy Gaps ◽  
Structural And Electronic Properties ◽  
Good For ◽  
Atom Energy

With density functional theory, the structural and electronic properties of Pt3 and Pt3M clusters (M=Au, Ag, Sn, Fe) have been studied. It is found that all the Pt3M clusters show planar and tetrahedral structures and their Pt-Pt bond lengths are larger than the bond lengths of Pt3. The effect of M doping on electronic properties of Pt3 clusters have been investigated. It is found that by adding one M atom, energy gaps of the corresponding clusters become smaller. The calculated results also indicate that M atom makes the highest energy level of Pt atoms shift highly, except for tetrahedral Pt3Au clusters. These may be good for analyzing adsorption problems

Synthesis of [C5H5NH][Ph2Sn(μ2-SCH2COO)CI] with Good Biological Activity In Vitro Anti-Tumor

2013 ◽  
Vol 726-731 ◽  
pp. 222-224 ◽  
Author(s):  
Gui Yun Zhong
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Mercaptoacetic Acid ◽  
X Ray ◽  
X Ray Crystallography ◽  
Pyridinium Cation ◽  
H Nmr ◽  
Anti Tumor Activity ◽  
Cl Atom

Five-coordinated anionic tin (IV) complexes [C5H5NH][Ph2Sn (μ2-SCH2COO)C was synthesized by the reaction of mercaptoacetic acid with diphenyltin dichloride in the present of pyridine. The structure was characterized by elemental analysis, IR, 1H NMR. The crystal structure of [C5H5N[Ph2Sn (μ2-SCH2COO)C was determined by X-ray crystallography. The structure consists of an anion part, and a pyridinium cation part as a counterion. The tin atom has a distorted cis-tbp geometry with two carbon and one sulfur atoms occupying the equatorial positions and the o atom and Cl atom occupying the axial positions. We tested the activity of the product in vitro antitumor for A-549, HCT-8 and Bel-7402, results showed that the compound has a strong anti-tumor activity for A-549, HCT-8, IC50 values were 0.91 and 0.34 μg ml-1, respectively.

Characterization of a monolayer graphitic structure

1994 ◽  
Vol 52 ◽  
pp. 760-761
Author(s):  
X. Lin ◽  
X. K. Wang ◽  
V. P. Dravid ◽  
J. B. Ketterson ◽  
R. P. H. Chang
Keyword(s):  
Three Dimensional ◽  
Single Layer ◽  
Synthesis Process ◽  
Graphitic Structure ◽  
Positive Gaussian Curvature ◽  
Graphitic Sheet ◽  
Structural And Electronic Properties ◽  
New Material ◽  
Hexagonal Network

For small curvatures of a graphitic sheet, carbon atoms can maintain their preferred sp2 bonding while allowing the sheet to have various three-dimensional geometries, which may have exotic structural and electronic properties. In addition the fivefold rings will lead to a positive Gaussian curvature in the hexagonal network, and the sevenfold rings cause a negative one. By combining these sevenfold and fivefold rings with sixfold rings, it is possible to construct complicated carbon sp2 networks. Because it is much easier to introduce pentagons and heptagons into the single-layer hexagonal network than into the multilayer network, the complicated morphologies would be more common in the single-layer graphite structures. In this contribution, we report the observation and characterization of a new material of monolayer graphitic structure by electron diffraction, HREM, EELS.The synthesis process used in this study is reported early. We utilized a composite anode of graphite and copper for arc evaporation in helium.

Sequence Specific Dihedral Angle Distribution: Application in Protein Structure Prediction and Evaluation

1970 ◽  
Vol 19 (2) ◽  
pp. 217-226
Author(s):  
S. M. Minhaz Ud-Dean ◽  
Mahdi Muhammad Moosa
Keyword(s):  
Protein Structure ◽  
Dihedral Angle ◽  
Protein Structure Prediction ◽  
Structure Prediction ◽  
Protein Structures ◽  
Angle Distribution ◽  
Ramachandran Plot ◽  
Specific Data ◽  
Specific Distribution ◽  
Structure Evaluation

Protein structure prediction and evaluation is one of the major fields of computational biology. Estimation of dihedral angle can provide information about the acceptability of both theoretically predicted and experimentally determined structures. Here we report on the sequence specific dihedral angle distribution of high resolution protein structures available in PDB and have developed Sasichandran, a tool for sequence specific dihedral angle prediction and structure evaluation. This tool will allow evaluation of a protein structure in pdb format from the sequence specific distribution of Ramachandran angles. Additionally, it will allow retrieval of the most probable Ramachandran angles for a given sequence along with the sequence specific data. Key words: Torsion angle, φ-ψ distribution, sequence specific ramachandran plot, Ramasekharan, protein structure appraisal D.O.I. 10.3329/ptcb.v19i2.5439 Plant Tissue Cult. & Biotech. 19(2): 217-226, 2009 (December)

Phytochemical, hematologic and anti-tumor activity evaluations of Carica papaya leaf extract

2017 ◽  
Vol 3 (3) ◽  
Author(s):  
Hoang Nguyen ◽  
Joseph P Kitzmiller ◽  
Pooja Khungar ◽  
Narendra Dabbade ◽  
Kieu Tho Nguyen ◽  
...  
Keyword(s):  
Leaf Extract ◽  
Carica Papaya ◽  
Anti Tumor Activity

PENGARUH EKSTRAK DAUN SIRIH MERAH (Piper crocatum Ruiz & Pav.) TERHADAP GLUKOSA DARAH MENCIT (Mus musculus L.) JANTAN YANG DIINDUKSI SUKROSA

BioScience ◽  
2018 ◽  
Vol 2 (1) ◽  
pp. 61
Author(s):  
Elsa Yuniarti
Keyword(s):  
Blood Glucose ◽  
Mus Musculus ◽  
Leaf Extract ◽  
Negative Control ◽  
State University ◽  
Betel Leaf ◽  
Randomized Design ◽  
The Subject ◽  
Effective Drugs ◽  
Zoology Department

Patients withdiabetes mellitus (DM) continues to grow because prosperity and people's lifestyles.Treatment of diabetes often usei njections of insulin and oral antidiabetic drugs. Thetreatment has no side effects. Therefore, it is necessary to find effective drugs using plants thatred betel leaf (Piper crocatum Ruiz & Pav.). Red betel leaf contains flavonoids which are antioxidants. This study aims to determine the effect and dose of extract of red betel leaf (Piper crocatum Ruiz & Pav.) The most effective agains blood glucose in mice(Mus musculusL.) male induced sucrose.This study was an experimental study. The research was conducted in October 2015 in the Division of Laboratory Animal and Zoology Department of Biology, State University of Padang. The subject of research in the form of mice (Mus musculus L.) males totaled 24 tails. The design used was completely randomized design (CRD) with 6 treatments and 4 repetitions. The treatment is given as follows: treatment I: the diabetes control without any treatment given, treatment II: as a negative control (sucrose 3 g/kg bw), treatment III: sucrose+suspension of red betel leaf extract (dosage 0,7 g/kg bw), treatment IV: sucrose+suspension of red betel leaf extract (dosage 1,4 g/kg bw), treatment V: sucrose+suspension of red betel leaf extract (dosage of 2,1 g/kg bw) and treatment VI: sucrose+suspension extracts red betel leaf (dosage 2,8 g/kg bw).The results showed that the extract of red betel leaf (Piper crocatum Ruiz & Pav.) at a dose of 0,8 g/kg bw 1,4 g/kg bw 2,1 g/kg bw and 2,8 g/kg bw can lowers blood glucose in mice. However, the most appropriate dose in lowering blood glucose in mice (Mus musculus L.) at 2,8 g/kg bw in mice.

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