Jatrorrhizine hydrochloride potentiates the neuraminidase inhibitory effect of oseltamivir towards H7N9 influenza

RSC Advances ◽  
2015 ◽  
Vol 5 (80) ◽  
pp. 64937-64943 ◽  
Author(s):  
Ye Wang ◽  
Miao Yu ◽  
Xiaonan Wang ◽  
Xin Zhang ◽  
Xizhu Wang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Inhibitory Effect ◽  
Docking Result ◽  
Hydrogen Bond Interactions ◽  
H7n9 Influenza ◽  
Binding Position

By analyzing the docking result of the binding position, hydrogen bond interactions, pi–pi interaction, etc., it is likely that jatrorrhizine hydrochloride potentiates the neuraminidase inhibitory effect of oseltamivir towards H7N9 influenza.

scholarly journals Targeting prolyl tripeptidyl peptidase from Porphyromonas gingivalis with the bioactive compounds from Rosmarinus officinalis

2020 ◽  
Vol 13 (5) ◽  
pp. 197-203
Author(s):  
Ashwin Kumar Ramalingam ◽  
Smiline Girija Aseervatham Selvi ◽  
Vijayashree Priyadharsini Jayaseelan
Keyword(s):  
Hydrogen Bond ◽  
Porphyromonas Gingivalis ◽  
Bioactive Compounds ◽  
Rosmarinic Acid ◽  
Inhibitory Effect ◽  
Carnosic Acid ◽  
Coumaric Acid ◽  
Hydrogen Bond Interactions ◽  
Tripeptidyl Peptidase ◽  
Inhibitory Potential

AbstractBackgroundComplications in periodontitis and other systemic infections related to Porphyromonas gingivalis poses a serious impediment in the treatment process. This leads to the search of novel target proteins to develop newer drugs against P. gingivalis. Prolyl tripeptidyl peptidase (ptp-A) seem to be a vital protein in P. gingivalis virulence and can be a good target for the novel natural bioactive compounds.ObjectivesTo explore the inhibitory potential of Rosmarinus officinalis biocompounds against the ptp-A of P. gingivalis.MethodsThree-dimensional structure of ptp-A was retrieved from the Protein Data Bank with further optimization of both the protein and ligands. In silico inhibitory potential of the selected ligands against ptp-A was done by AutoDock 2.0 and was visualized with Biovia discovery studio visualizing tool with the assessment of the molecular properties of the ligands against ptp-A by molinspiration calculations and drug likeliness.ResultsHigh ptp-A inhibitory effect was observed using rosmarinic acid and luteolin with a bonding energy of −9.81 kcal/mol with 10 hydrogen bond interactions and −9.99 kcal/mol with 7 hydrogen bond interactions, respectively. Carnosic acid and p-coumaric acid showed a binding energy of −7.14 kcal/mol and −6.34 kcal/mol, respectively, with 5 hydrogen bond interactions. Molinspiration assessments showed R. officinalis compounds as the best drug candidates with the topological polar surface area scores <140 Å toward the best oral bioavailability.ConclusionThe carnosic acid, rosmarinic acid, p-coumaric acid, and luteolin from R. officinalis seem to possess a promising inhibitory effect against ptp-A of Candida albicans suggesting ptp-A as the best target to combat P. gingivalis with further in vivo validation.

scholarly journals Bis[2-(2-hydroxymethyl)pyridine-κ2N,O](pivalato-κO)copper(II)

2012 ◽  
Vol 68 (8) ◽  
pp. m1055-m1055 ◽  
Author(s):  
M. Mobin Shaikh ◽  
Veenu Mishra ◽  
Priti Ram ◽  
Anil Birla
Keyword(s):  
Hydrogen Bond ◽  
Crystal Packing ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Distorted Octahedral Geometry ◽  
Pyridine Ligands ◽  
Hydrogen Bond Interactions ◽  
Distorted Octahedral

The structure of the centrosymmetric title complex, [Cu(C5H9O2)2(C6H7NO)2], has the CuIIatom on a centre of inversion. The CuIIatom is six-coordinate with a distorted octahedral geometry, defined by the N and O atoms of the chelating 2-(2-hydroxymethyl)pyridine ligands and two carboxylate O atoms from two monodentate pivalate ions. The crystal packing is stabilized by intermolecular C—H...O and intramolecular O—H...O hydrogen-bond interactions.

Rietveld refinement of the cocrystal 2,4-dihydroxybenzoic acid–N′-(propan-2-ylidene)nicotinohydrazide (1/1)

2012 ◽  
Vol 68 (9) ◽  
pp. o335-o337 ◽  
Author(s):  
Saul H. Lapidus ◽  
Andreas Lemmerer ◽  
Joel Bernstein ◽  
Peter W. Stephens
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Powder Diffraction ◽  
Supramolecular Assembly ◽  
Covalent Bond ◽  
Analytical Tool ◽  
Powder Diffraction Data ◽  
Dihydroxybenzoic Acid ◽  
Bond Forming ◽  
Hydrogen Bond Interactions

A further example of using a covalent-bond-forming reaction to alter supramolecular assembly by modification of hydrogen-bonding possibilities is presented. This concept was introduced by Lemmerer, Bernstein & Kahlenberg [CrystEngComm(2011),13, 55–59]. The title structure, C9H11N3O·C7H6O4, which consists of a reacted niazid molecule,viz.N′-(propan-2-ylidene)nicotinohydrazide, and 2,4-dihydroxybenzoic acid, was solved from powder diffraction data using simulated annealing. The results further demonstrate the relevance and utility of powder diffraction as an analytical tool in the study of cocrystals and their hydrogen-bond interactions.

scholarly journals Doubly ionic hydrogen bond interactions within the choline chloride–urea deep eutectic solvent

2016 ◽  
Vol 18 (27) ◽  
pp. 18145-18160 ◽  
Author(s):  
Claire R. Ashworth ◽  
Richard P. Matthews ◽  
Tom Welton ◽  
Patricia A. Hunt
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Hydrogen Bond Interactions

Computational analysis indicates flexibility and diversity in the hydrogen bonding, but limited charge delocalisation, within the choline chloride–urea eutectic.

X-ray Crystal Structure of a Metalled Double-Helix Generated by Infinite and Consecutive C*-AgI -C* (C*:N1 -Hexylcytosine) Base Pairs through Argentophilic and Hydrogen Bond Interactions

2017 ◽  
Vol 23 (9) ◽  
pp. 2103-2108 ◽  
Author(s):  
Angel Terrón ◽  
Blas Moreno-Vachiano ◽  
Antonio Bauzá ◽  
Angel García-Raso ◽  
Juan Jesús Fiol ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Helix ◽  
Base Pairs ◽  
X Ray ◽  
Hydrogen Bond Interactions

Two-step nonlinear optical switch in a hydrogen-bonded perovskite-type crystal

2022 ◽  
Author(s):  
Xiu-Ni Hua ◽  
Wan-Ying Zhang ◽  
Ping-Ping Shi
Keyword(s):  
Hydrogen Bond ◽  
Electronic Properties ◽  
Nonlinear Optical ◽  
Optical Switch ◽  
Hydrogen Bond Interactions ◽  
Optical And Electronic Properties ◽  
Nlo Materials ◽  
Perovskite Type ◽  
Broad Interest ◽  
Type Crystal

Switchable nonlinear optical (NLO) materials have aroused broad interest on account of their captivating optical and electronic properties. We demonstrate a novel perovskite-type crystal with exceptional hydrogen bond interactions that...

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