C–H Arylation of Phenanthrene with Trimethylphenylsilane by Pd/o-Chloranil Catalysis: Computational Studies on the Mechanism, Regioselectivity, and Role of o-Chloranil

2018 ◽  
Vol 140 (6) ◽  
pp. 2196-2205 ◽  
Author(s):  
Mari Shibata ◽  
Hideto Ito ◽  
Kenichiro Itami
Keyword(s):  
Computational Studies

Isolation of Natural Compounds from Syzygium densiflorum Fruits and Exploring its Chemical Property, Therapeutic Role in Diabetic Management

2020 ◽  
Vol 10 (2) ◽  
pp. 168-176
Author(s):  
Krishnasamy Gopinath ◽  
Nagarajan Subbiah ◽  
Muthusamy Karthikeyan
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Natural Compounds ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Computational Studies ◽  
Therapeutic Role ◽  
Relationship Analysis ◽  
Structure Activity

Background: Syzygium densiflorum Wall. ex Wight & Arn (Myrtaceae) has been traditionally used by the local tribes of the Nilgiris, Tamil Nadu, India, for the treatment of diabetes. Objective: This study aimed to isolate the major phytoconstituents from the S. densiflorum fruits and to perform computational studies for chemical reactivity and biological activity of the isolated compound. Materials and Methods: Two different compounds were isolated from ethanolic extract of S. densiflorum fruits and purified using HPLC. The structures of the compounds were elucidated on the basis of their 1H NMR, 13C NMR, 1H-1H COSY, HMBC, HRESIMS, and FT-IR data. Further, the chemical reactivity of the compounds was analyzed by density functional theory calculations and its therapeutic role in diabetic management was examined by comparing the structure of isolated compounds with previously reported bioactive compounds. Results: Of the two compounds ((6,6 & 1-kestopentaose (1) and 6-(hydroxymethyl)-3-[3,4,5- trihydroxy- 6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol)(2)). β-glucosidase, β-galactosidase, α-glucosidase and β-amylase inhibition activity of the compounds were predicted by structure activity relationship. Conclusion: Structure-activity relationship analysis was performed to predict the therapeutic role of isolated compounds. These computational studies may be performed to minimize the efforts to determine the therapeutic role of natural compounds.

The role of the metal in the dual-metal catalysed hydrophenoxylation of diphenylacetylene

2018 ◽  
Vol 8 (14) ◽  
pp. 3638-3648 ◽  
Author(s):  
Oscar F. González-Belman ◽  
J. Oscar C. Jiménez-Halla ◽  
Fady Nahra ◽  
Catherine S. J. Cazin ◽  
Albert Poater
Keyword(s):  
Computational Studies ◽  
Dual Metal

Computational studies on homo- and heterobimetallic group 11 metal-NHC complexes were carried out, providing insights into the catalysed-hydrophenoxylation of alkynes.

scholarly journals Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer forE. coliThymidylate Synthase

ACS Catalysis ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 10241-10253 ◽  
Author(s):  
Ilya Gurevic ◽  
Zahidul Islam ◽  
Katarzyna Świderek ◽  
Kai Trepka ◽  
Ananda K. Ghosh ◽  
...  
Keyword(s):  
Hydride Transfer ◽  
Computational Studies

Contralateral Boundary Conditions Affect the Biomechanical Response of the Pubic Symphysis During Pelvic Side Impacts

2007 ◽  
Author(s):  
Zuoping Li ◽  
Jong-Eun Kim ◽  
Jorge E. Alonso ◽  
James S. Davidson ◽  
Alan W. Eberhardt
Keyword(s):  
Boundary Conditions ◽  
Pubic Symphysis ◽  
Drop Tower ◽  
Side Impact ◽  
Fe Model ◽  
Computational Studies ◽  
Impact Tests ◽  
Side Impacts ◽  
Biomechanical Response

Clearer understanding of the biomechanics of the pubic symphysis in lateral pelvic impact tests may serve to elucidate the mechanisms of injury in automotive side impacts. While numerous experimental and computational studies have been conducted on the human pelvis, stresses and deformations of the symphysis were never measured, and the role of the boundary conditions supporting the pelvis was not emphasized. The objective of the present study was to develop a biofidelic FE model to investigate the deformations and stresses experienced by the pubic ligaments and interpubic disc under side impact conditions simulating both drop tower experiments and automotive side impacts.

scholarly journals The Noisy and Marvelous Molecular World of Biology

Inventions ◽  
2019 ◽  
Vol 4 (2) ◽  
pp. 24
Author(s):  
Felix Ritort
Keyword(s):  
Single Molecule ◽  
Molecular Level ◽  
Second Law Of Thermodynamics ◽  
Physical World ◽  
Computational Studies ◽  
Biological Complexity ◽  
Concerted Action ◽  
Physical Information ◽  
Molecular Sequencing

At the molecular level biology is intrinsically noisy. The forces that regulate the myriad of molecular reactions in the cell are tiny, on the order of piconewtons (10−12 Newtons), yet they proceed in concerted action making life possible. Understanding how this is possible is one of the most fundamental questions biophysicists would like to understand. Single molecule experiments offer an opportunity to delve into the fundamental laws that make biological complexity surface in a physical world governed by the second law of thermodynamics. Techniques such as force spectroscopy, fluorescence, microfluidics, molecular sequencing, and computational studies project a view of the biomolecular world ruled by the conspiracy between the disorganizing forces due to thermal motion and the cosmic evolutionary drive. Here we will digress on some of the evidences in support of this view and the role of physical information in biology.

Experimental and Computational Studies of Unimolecular 1,1-HX (X = F, Cl) Elimination Reactions of C2D5CHFCl: Role of Carbene:HF and HCl Adducts in the Exit Channel of RCHFCl and RCHCl2Reactions

2019 ◽  
Vol 123 (13) ◽  
pp. 2621-2633 ◽  
Author(s):  
Blanton R. Gillespie ◽  
Chaitanya A. Patel ◽  
Mallory M. Rothrock ◽  
George L. Heard ◽  
D. W. Setser ◽  
...  
Keyword(s):  
Computational Studies ◽  
Exit Channel ◽  
Elimination Reactions

scholarly journals The role of deformability in determining the structural and mechanical properties of bubbles and emulsions

Soft Matter ◽  
2019 ◽  
Vol 15 (29) ◽  
pp. 5854-5865 ◽  
Author(s):  
Arman Boromand ◽  
Alexandra Signoriello ◽  
Janna Lowensohn ◽  
Carlos S. Orellana ◽  
Eric R. Weeks ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Two Dimensions ◽  
Soft Particle ◽  
Computational Studies ◽  
Isotropic Compression ◽  
Deformable Particle ◽  
Particle Packings

We perform computational studies of jammed particle packings in two dimensions undergoing isotropic compression using the well-characterized soft particle (SP) model and deformable particle (DP) model that we developed for bubbles and emulsions.

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