Review: Inverse coordination. Inorganic open and cyclic nitrogen heteroatom molecules as coordination centers. A survey of molecular topologies

Objective:To screen the phytochemicals for phosphodiesterase 5A (PDE5A) inhibitory potential and identify lead scaffolds of antihypertensive phytochemicals using in silico docking studies.Methods:In this perspective, reported 269 antihypertensive phytochemicals were selected. Sildenafil, a PDE5A inhibitor was used as the standard. In silico docking study was carried out to screen and identify the inhibiting potential of the selected phytochemicals against PDE5A enzyme using vLife MDS 4.4 software.Results:Based on docking score, π-stacking, H-bond and ionic interactions, 237 out of 269 molecules were selected which have shown one or more interactions. Protein residue Gln817A was involved in H-boding whereas Val782A, Phe820A and Leu804A were involved in π-stacking interaction with ligand. The selected 237 phytochemicals were structurally diverse, therefore 82 out of 237 molecules with one or more tricycles were filtered out for further analysis. Amongst tricyclic molecules, 14 molecules containing nitrogen heteroatom were selected for lead scaffold identification which finally resulted in three different basic chemical backbones like pyridoindole, tetrahydro-pyridonaphthyridine and dihydro-pyridoquinazoline as lead scaffolds.Conclusion:In silico docking studies revealed that nitrogen-containing tetrahydro-pyridonaphthyridine and dihydro-pyridoquinazoline tricyclic lead scaffolds have emerged as novel PDE5A inhibitors for antihypertensive activity. The identified lead scaffolds may provide antihypertensive lead molecules after its optimization.

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Thermal transport properties of graphite carbon nitride

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03513k ◽

2020 ◽

Vol 22 (39) ◽

pp. 22785-22795

Author(s):

Jieren Song ◽

Zhonghai Xu ◽

Lizhi Tang ◽

Linlin Miao ◽

Chaocan Cai ◽

...

Keyword(s):

Transport Properties ◽

Layered Structure ◽

Thermal Transport ◽

Carbon Nitride ◽

Thermal Transport Properties ◽

Semiconductor Electronic ◽

Nitrogen Heteroatom

Graphite carbon nitride (GCN), which can be regarded as a nitrogen heteroatom-substituted graphite framework, has attracted great attention as a new 2D layered structure material with semiconductor electronic characteristics.

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Binary Cyclic Nitrogen-Sulfur Anions

Inorganic Syntheses ◽

10.1002/9780470132562.ch7 ◽

2007 ◽

pp. 30-35 ◽

Cited By ~ 2

Author(s):

J. Bojes ◽

T. Chivers ◽

R. T. Oakley ◽

G. Womershäuser ◽

M. Schnauber

Keyword(s):

Cyclic Nitrogen

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Manipulation of Nitrogen-Heteroatom Configuration for Enhanced Charge-Storage Performance and Reliability of Nanoporous Carbon Electrodes

ACS Applied Materials & Interfaces ◽

10.1021/acsami.0c08440 ◽

2020 ◽

Vol 12 (29) ◽

pp. 32797-32805

Author(s):

Sutarsis ◽

Jagabandhu Patra ◽

Ching-Yuan Su ◽

Ju Li ◽

Dominic Bresser ◽

...

Keyword(s):

Nanoporous Carbon ◽

Carbon Electrodes ◽

Charge Storage ◽

Storage Performance ◽

Nitrogen Heteroatom

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Solvation of nicotinamide nitrogen heteroatom in aqueous ethanol according to 15N and 13C NMR data

Journal of Molecular Liquids ◽

10.1016/j.molliq.2014.07.037 ◽

2014 ◽

Vol 199 ◽

pp. 15-20 ◽

Cited By ~ 6

Author(s):

V.V. Aleksandriiskii ◽

G.A. Gamov ◽

S.V. Dushina ◽

V.A. Sharnin

Keyword(s):

13C Nmr ◽

Aqueous Ethanol ◽

Nmr Data ◽

Nitrogen Heteroatom

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Vibrational spectroscopic studies and normal coordinate analyses of TiCl4 donor-acceptor complexes

Australian Journal of Chemistry ◽

10.1071/ch9741855 ◽

1974 ◽

Vol 27 (9) ◽

pp. 1855 ◽

Cited By ~ 1

Author(s):

RP Cooney ◽

DB Fraser

Keyword(s):

Raman Spectrum ◽

Spectral Data ◽

Infrared Spectra ◽

Spectroscopic Studies ◽

Normal Coordinate ◽

Laser Raman ◽

Laser Raman Spectra ◽

Donor Acceptor ◽

Nitrogen Heteroatom ◽

Octahedral Configuration

Laser Raman spectra and infrared spectra are reported for TiCl4,2MeCN, TiCl4,2PhCN, TiCl4,2py, TiBr4,2MeCN. For purposes of comparison the Raman spectrum of SnC14,2Ph3P has been recorded and assigned. Analysis of data indicates that a cis octahedral configuration is adopted by the TiC14,2L complexes and a trans configuration by SnCl4,2Ph3P. In addition a new complex, 3TiC14,4cpy, has been prepared and spectral data indicate the ligand bonds through its nitrogen heteroatom. Normal coordinate analyses and Urey-Bradley force constants are reported for TiC14,2MeCN and TiCl4,- 2PhCN.

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Influence of N-heteroaromatic π–π stacking on supramolecular assembly and coordination geometry; effect of a single-atom change in the ligand

Dalton Transactions ◽

10.1039/c4dt03518f ◽

2015 ◽

Vol 44 (12) ◽

pp. 5488-5502 ◽

Cited By ~ 22

Author(s):

Hamid Reza Khavasi ◽

Bahareh Mir Mohammad Sadegh

Keyword(s):

Coordination Compounds ◽

Crystal Packing ◽

Supramolecular Assembly ◽

Single Atom ◽

Coordination Geometry ◽

Geometry Effect ◽

Π Interactions ◽

Π Stacking ◽

Nitrogen Heteroatom ◽

Aromatic Systems

A study on how the polarization of aromatic systems, through the introduction of a nitrogen heteroatom, affects the π–π interactions and crystal packing of mercury coordination compounds.

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