Ligand K-edge XAS, DFT, and TDDFT analysis of pincer linker variations in Rh(i) PNP complexes: reactivity insights from electronic structure

2016 ◽  
Vol 45 (24) ◽  
pp. 9774-9785 ◽  
Author(s):  
Kyounghoon Lee ◽  
Haochuan Wei ◽  
Anastasia V. Blake ◽  
Courtney M. Donahue ◽  
Jason M. Keith ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Small Molecule ◽  
Pincer Complexes ◽  
Dft Studies

Ligand K-edge XAS and DFT studies of ligand variations in Rh(i) pincer complexes and correlations to small molecule reactivity.

Synthesis, Dynamics, and DFT Studies of Rhenium Dicarbonyl PNN Pincer Complexes in Three Different Oxidation States

2014 ◽  
Vol 33 (7) ◽  
pp. 1672-1677 ◽  
Author(s):  
Kothanda Rama Pichaandi ◽  
Michael G. Mazzotta ◽  
John S. Harwood ◽  
Phillip E. Fanwick ◽  
Mahdi M. Abu-Omar
Keyword(s):  
Oxidation States ◽  
Pincer Complexes ◽  
Dft Studies

DFT studies of the electronic structure and geometry of 18-crown-6, hexaaza[18]annulene, and their complexes with cations of the heavier alkali and alkaline earth metals

2008 ◽  
Vol 361 (7) ◽  
pp. 2166-2171 ◽  
Author(s):  
Melissa Gajewski ◽  
Jack Tuszynski ◽  
Hirotoshi Mori ◽  
Eisaku Miyoshi ◽  
Mariusz Klobukowski
Keyword(s):  
Electronic Structure ◽  
Alkaline Earth ◽  
Alkaline Earth Metals ◽  
Dft Studies

New Surface Atomic Structures for III-V(110)-p(1x1)-Sb(1ML):Chemical Bonding and Electronic Structure

1990 ◽  
Vol 193 ◽  
Author(s):  
John P. LaFemina ◽  
C. B. Duke ◽  
C. Maflhiot
Keyword(s):  
Electronic Structure ◽  
Coordination Chemistry ◽  
Total Energy ◽  
Small Molecule ◽  
Chemical Bonding ◽  
Energy Surface ◽  
Minimum Energy ◽  
Tight Binding ◽  
Atomic Structures

ABSTRACTTight-binding total energy computations are used to examine the chemical bonding and electronic structure for two new minimum-energy surface atomic structures for p(lxl) overlayers of Sb on III-V(110) surfaces. The bonding in each of these structures is unique, having no analog in either the bulk or small molecule coordination chemistry of these materials, and is a phenomenon uniquely associated with the constrained epitaxical growth of the Sb overlayer.

scholarly journals Nature as a Treasure Trove for Anti-COVID-19: Luteolin and Naringenin from Indonesian Traditional Herbal Medicine Reveal Potential SARS-CoV-2 Mpro Inhibitors Insight from in Silico Studies

2020 ◽  
Author(s):  
Wahyu Prasetyo ◽  
Triana Kusumaningsih ◽  
Maulidan Firdaus
Keyword(s):  
Chinese Medicine ◽  
Herbal Medicine ◽  
Traditional Chinese Medicine ◽  
Medicinal Plants ◽  
Small Molecule ◽  
In Silico ◽  
Dft Studies ◽  
Traditional Herbal Medicine ◽  
In Silico Studies ◽  
Bioactive Phytochemicals

<div>Since the worldwide is currently facing the COVID-19 pandemic, there are no drugs or vaccines have been approved</div><div>for the treatment of SARS-CoV-2 infection. Therefore, there is an urgent need for in-depth research on emerging</div><div>human infectious coronaviruses. As part of our endeavour in combating this COVID-19 pandemic, in this paper, we</div><div>report on the discovery of an active antiviral small-molecule from Indonesian traditional herbal medicine used in Jamu</div><div>to inhibit 3CLpro of SARS-CoV-2 using in-silico approaches. As one of the mega biodiversity countries, Indonesia has</div><div>more than 1,180 species that can be prospected for medicine plants. Jamu, the Indonesian traditional herbal medicine,</div><div>is supposed to have similar potentials as those of traditional Chinese medicine (TCM). However, due to the lack of</div><div>scientific proof, Jamu is not recognised in the Guideline of COVID-19 Patients, particularly in Indonesia. Thus, in</div><div>this study, we performed virtual docking screening along with pharmacokinetic and DFT studies of selected 49</div><div>bioactive phytochemicals from several medicinal plants used in Jamu against the 3CLpro enzyme of SARS-CoV-2.</div><div>From the result, it was noted that from a set of 49 phytochemicals of medicinal plants used in Jamu, 2 phytochemicals,</div><div>i.e., Luteolin and Naringenin were identified as potential druggable inhibitors candidates of 3CLpro of SARS CoV-2.</div>

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