Structure of N',N'-dibenzylbenzohydrazide

Prasad, Shankar; Ammon, Herman L.; Mahto, Rina

doi:10.1107/s0108270190004449

Cited by 3 publications

(4 citation statements)

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“…It is known that the Tripos force field has the missing force field parameters between the acyl hydrazide nitrogen and nonacylated hydrazide nitrogen. We have modified the force field by implementing the new parameters from X-ray crystal structures of N , N -dimethyl- N ‘-( o -fluorobenzoyl)hydrazide and N ‘, N ‘-dibenzylbenzohydrazide . The protocol for molecular conformation simulation is briefly described as follows: (1) The initial structure was first relaxed by performing a 100-step minimization with the maximum derivative being set to 0.1 kcal·mol -1 ·Å -1 .…”

Section: Methodsmentioning

confidence: 99%

“…We have modified the force field by implementing the new parameters from X-ray crystal structures of N,Ndimethyl-N′-(o-fluorobenzoyl)hydrazide 39 and N′,N′-dibenzylbenzohydrazide. 40 The protocol for molecular conformation simulation is briefly described as follows: (1) The initial structure was first relaxed by performing a 100-step minimization with the maximum derivative being set to 0.1 kcal‚mol -1 ‚Å -1 . (2) Molecular dynamics simulation at a high temperature of 1000 K was then carried out to efficiently cross the energy barriers and sample local minima.…”

Section: Methodsmentioning

confidence: 99%

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3D-QSAR Studies of Arylpyrazole Antagonists of Cannabinoid Receptor Subtypes CB1 and CB2. A Combined NMR and CoMFA Approach

et al. 2005

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The present work focuses on the study of the three-dimensional (3D) structural requirements for selective antagonist activity of arylpyrazole compounds at the cannabinoid CB1 and CB2 receptors. Initially, a combined high-resolution two-dimensional (2D) NMR and computer modeling approach was carried out to study the solution structure of the key pyrazole derivative N-(piperidin-1-yl)-5-phenyl-1-(n-pentyl)-4-methyl-1H-pyrazole-3-carboxamide (AM263). By using the NMR-determined molecular conformers as templates, the 3D quantitative structure-activity relationship (QSAR) studies were performed with the comparative molecular field analysis (CoMFA) approach on a set of arylpyrazole cannabinoid receptor antagonists. Molecular alignments suitable for deriving valuable pharmacophoric features for this series of compounds were determined. Such systematic 3D-QSAR/CoMFA analyses of 29 molecules and their receptor affinities gave guidance for understanding the binding affinities of arylpyrazoles at the CB1 and CB2 binding sites, respectively. Comparison of CoMFA steric and potential contour maps for affinity at the two cannabinoid receptor subtypes helps to differentiate structural requirements for each subtype and serves as a basis for the design of later-generation analogues.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

3D-QSAR Studies of Arylpyrazole Antagonists of Cannabinoid Receptor Subtypes CB1 and CB2. A Combined NMR and CoMFA Approach

et al. 2005

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“…28 The Bragg reflections at 38.16 , 44.28 , 64.38 , 77.74 , and 81.54 corresponded to the indexed planes of the crystals (111), (200), (220), (311), and (222) of Ag 0 , Which pertain to a face centered cubic (fcc) lattice of silver. 30,31 In Figure 5(b-d), the three major characteristic peaks of Ag-Cts composite were corresponding with the crystal face of (111), (200), and (220) of AgNPs. The XRD of Ag-Cts composite showed similar pattern with that of pure Ag nanocrystal, which indicated the crystalline structure of AgNPs did not change when they were introduced into Cts matrix.…”

Section: Ftir Analysismentioning

confidence: 99%

Preparation and characterization of silver‐chitosan nanocomposite particles with antimicrobial activity

Luo

Yuan

et al. 2011

J of Applied Polymer Sci

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A nanocomposite of silver nanoparticles (AgNPs) embedded in chitosan (Cts) matrix was successfully synthesized by crosslinking technology. Colloidal AgNPs formed in situ by chemical reduction of silver ions in presence of Cts showed a good stability. Transmission electron micrographs, X-ray diffraction patterns, and UVvisible spectra of Ag-Cts composite particles confirmed the formation of silver nanocrystals. Fourier transform infrared spectroscopy verified the presence of Cts as a stabilizing agent surrounded AgNPs. Thermogravimetricdifferential scanning calorimeter analysis revealed AgCts nanocomposite had a higher thermal stability than Cts.X-ray photoelectron spectroscopy suggested that the Ag-O bond in the nanocomposite coule lead to the tight combination between silver and Cts. Microbial experiments showed the nanocomposite had excellent and wide spectrum antibacterial properties, and were more efficient than either AgNPs or Cts alone for inactivating bacteria. Therefore, the resultant nanocomposite could be used as antimicrobial materials for medical and biological applications.

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“…The bond lengths and angles of the benzyl substituent agree with N',N'dibenzylbenzohydrazide [14]. The bond lengths and angles of the benzyl substituent agree with N',N'dibenzylbenzohydrazide [14].…”

Section: Crystal Structuresmentioning

confidence: 99%

New Hydrazinium Azide Compounds

Hammerl

Holl

Kaiser

et al. 2001

Z. anorg. allg. Chem.

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The synthesis and characterization of several azide salts of organic hydrazinium derivatives is reported. The crystal structures of N-amino-1-azoniacycloheptane azide, morpholinium azide, N,N-dibenzylhydrazine and phenylhydrazinium azide phenylhydrazinate were determined. The thermal, shock and friction sensitivity of these compounds was investigated. For several compounds the products formed in the explosive decomposition were determined. Neue Hydrazinium AzideInhaltsu È bersicht. Einige Organylhydraziniumazide wurden hergestellt und die Kristallstrukturen von N-Amino-1-azoniacycloheptanazid, Morpholiniumazid, N,N-Dibenzylhydrazin and Phenylhydraziniumazid-phenylhydrazinat bestimmt.Die Verbindungen wurden auf ihre Empfindlichkeit gegenu È ber thermischer Belastung, Schlag und Reibung gepru È ft. Fu È r einige Verbindungen wurden die bei ihrer Explosion entstehenden Produkte bestimmt.

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Structure of N',N'-dibenzylbenzohydrazide

Cited by 3 publications

References 0 publications

3D-QSAR Studies of Arylpyrazole Antagonists of Cannabinoid Receptor Subtypes CB1 and CB2. A Combined NMR and CoMFA Approach

3D-QSAR Studies of Arylpyrazole Antagonists of Cannabinoid Receptor Subtypes CB1 and CB2. A Combined NMR and CoMFA Approach

Preparation and characterization of silver‐chitosan nanocomposite particles with antimicrobial activity

New Hydrazinium Azide Compounds

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