Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

scholarly journals Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners

2017 ◽  
Vol 46 (9) ◽  
pp. 2861-2873 ◽  
Author(s):  
L. Jonas L. Häller ◽  
Elena Mas-Marzá ◽  
Mateusz K. Cybulski ◽  
Rajashekharayya A. Sanguramath ◽  
Stuart A. Macgregor ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Ru Complexes ◽  
Insight Into

Relativistic DFT calculations rationalise hydride NMR chemical shifts in a range of Ru complexes.

Validation of Relativistic DFT Approaches to the Calculation of NMR Chemical Shifts in Square-Planar Pt2+and Au3+Complexes

2011 ◽  
Vol 7 (12) ◽  
pp. 3909-3923 ◽  
Author(s):  
Tomasz Pawlak ◽  
Markéta L. Munzarová ◽  
Leszek Pazderski ◽  
Radek Marek
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar

scholarly journals NMRDSP: An Accurate Prediction of Protein Shape Strings from NMR Chemical Shifts and Sequence Data

PLoS ONE ◽  
2013 ◽  
Vol 8 (12) ◽  
pp. e83532 ◽  
Author(s):  
Wusong Mao ◽  
Peisheng Cong ◽  
Zhiheng Wang ◽  
Longjian Lu ◽  
Zhongliang Zhu ◽  
...  
Keyword(s):  
Sequence Data ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Protein Shape

Pyridine moiety: An insight into recent advances in treatment of cancer

2021 ◽  
Vol 21 ◽  
Author(s):  
Rakesh Sahu ◽  
Rakhi Mishra ◽  
Rajnish Kumar ◽  
Salahuddin ◽  
Chandana Majee ◽  
...  
Keyword(s):  
Anticancer Agents ◽  
Heterocyclic Compounds ◽  
Antitumor Agents ◽  
Pyridine Moiety ◽  
Structure Activity ◽  
Wide Range ◽  
Global Health Issue ◽  
Effective Drugs ◽  
Published Research ◽  
Insight Into

: The incidence of cancer is increasing worldwide, affecting a vast majority of the human population. As new different anticancer agents are being developed now, the requirement is to deal somehow with them and evaluate their safety. Among them, pyridine based drugs are contributing a lot, as it is one of the imperative pharmacophores occurring synthetically as well as naturally in heterocyclic compounds, and having a wide range of therapeutic applications in the area of drug discovery, thereby offering many chances for further improvement in antitumor agents via acting onto numerous receptors of extreme prominence. Many pyridine derivatives have been reported to inhibit enzymes, receptors and many other targets for controlling and curing the global health issue of cancer. Nowadays, in combination with other moieties, researchers are focusing on the development of pyridine-based new derivatives for cancer treatment. Therefore, this review sheds light on the recent therapeutic expansions of pyridine together with its molecular docking, structure-activity-relationship, availability in the market, and a summary of recently patented and published research works that shall jointly help the scientists to produce effective drugs with the desired pharmacological activity.

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