Hydrogen-bond donors
IN SILICO ANALYSIS OF FUNCTIONAL SNPs OF ALOX12 GENE AND IDENTIFICATION OF PHARMACOLOGICALLY SIGNIFICANT FLAVONOIDS AS LIPOXYGENASE INHIBITORS
... Molecular Volume calculation is predicted based on cluster contributions and are fully optimized by the semi empirical AM1 technique. Rule of 5 is a set of molecular descriptors used by Lipinski in formulating the Rule ...
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AAAA DDDD Quadruple Hydrogen Bond Arrays Featuring NH center dot center dot center dot N and CH center dot center dot center dot N Hydrogen Bonds
... individual hydrogen bonds are generally weak and have short lifetimes, their enthalpy of formation is additive, meaning that multipoint hydrogen-bonding arrays 1 can very e ff ectively hold together ...
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1:1 Complex of 2,4 dinitrophenol and 4 methoxypyridine N oxide hydrate
... several hydrogen-bond donors, and particularly to complement the crystallographic information available on compounds based on 4-methoxypyridine N-oxide (MEPNO), to analyse the type of ...
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Crystal structure of the thermochromic bis(diethylammonium) tetrachloridocuprate(II) complex
... extended hydrogen-bonded network with the chlorine atoms of the tetrachloridocuprate ...as hydrogen-bond donors; the ammonium cation hydrogen atoms were located in difference Fourier ...
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Identification of polyketide synthase 13 inhibitor: Pharmacophore-based virtual screening and molecular dynamics simulation
... two hydrogen bond donors, one hydrogen bond acceptor and one hydrophobic ...Each hydrogen bond donor/acceptor feature has a radius of ...
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Dockres: a computer program that analyzes the output of virtual screening of small molecules
... In addition to sorting and filtering the docked poses, Dockres also provides detailed statistics on the ligand set (library) used in the screening. Currently this statis- tics includes the distribution of a number of ...
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2 Hydroxyethanaminium enrofloxacinate
... as hydrogen-bond donors, and carbonyl and carboxyl O atoms and terminal piperazinyl N atoms as hydrogen-bond acceptors (Table 2), resulting in ®ve intermolecular hydrogen ...
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Quinoline 2 sulfonamide
... different hydrogen-bond patterns in the solid ...primary hydrogen-bond connectivity is somewhat ...general hydrogen-bond rules based on empirical observations of hundreds of ...
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Ligand based Pharmacophore Modeling of some Angiotensin II Receptor Antagonist
... the Hydrogen bond donors, Hydrogen bond acceptors, hydrophobic areas and aeromatic rings suggest the ways by which the sartans bind with the AT 1 ...
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3D-QSAR Studies of NAIMS Analogs as anti-HIV Agents
... the hydrogen bond donor contours, cyan (C) contours indicate hydrogen bond donor favourable regions while purple (P) contours indicate hydrogen bond donor unfavourable regions ...
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PHARMACOPHORE MAPPING AND VIRTUAL SCREENING ON HUMAN ALPHA AMYLASE INHIBITORS
... Site points are generated based on six pharmacophore features such as hydrogen bond donors, hydrogen bond acceptors, aromatic ring, hydrophobic groups, cations and anions. Site points ...
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N (2 Methoxyphenyl)phthalamic acid
... intermolecular hydrogen bond is observed in the interaction between O1, in the carboxylic acid moiety of one molecule (acting as the hydrogen bond donor), and O3, the amide carbonyl of an ...
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Tetrabutylammonium hydrogen phenylarsonate–phenylarsonic acid (1/1)
... For similar structures containing bulky hydrophobic cations and hydrogen-bonded chains of hydrogen(arylphosphonate)/ arylphosphonic acid, see: Clarke et al. (2005); Latham et al. (2007, 2008). For hybrid ...
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Design, Synthesis and In-Silico Studies of Novel Chalcones as Anti-Prostate Cancer and Cathepsin B Inhibitors
... a hydrogen bond between the thiol and the carbonyl in the chalcone ...forming hydrogen bond interactions with Cys 29, Gly 73, Gly 198 in addition to Gly ...another hydrogen bond ...
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2,2′ [(4 Methyl 2 phenylimidazolidine 1,3 diyl)bis(methylene)]diphenol
... For related structures, see: Rivera et al. (2012a,b). For the synthesis of the precursor, see: Rivera et al. (2013). For bond- length data, see: Allen et al. (1987). For puckering parameters, see: Cremer & ...
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Aqua{5,15 bis[4 (2 trimethylsilylacetylene)phenyl] 2,8,12,18 tetrakis(2 methoxycarbonylethyl) 3,7,13,17 tetramethyl 10,20 dioxoporphyrinato}zinc(II)
... via hydrogen bonds formed by the zinc-bound water molecule with one oxo group in the 10- position of an adjacent porphyrin and one carbonyl oxygen of a 2-methoxycarbonylethyl side chain [H11A···O3 i = ...
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N,N,N′,N′ Tetramethylstreptamine 2,4,6 orthoformate hydrochloride
... H atoms bonded to N and O atoms were identified in a difference synthesis and refined freely. Methyl H atoms were similarly identified, the methyl groups then idealized (C—H = 0.98 Å, all angles 109.5°) and refined as ...
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On the Nature of the Hydrogen Bond and Biomolecular Solvation
... The continuum description of water languished until the early 1980’s when Sceats and Rice published their work on a new continuum model.(Rice and Sceats, 1981, Sceats and Rice, 1980a, Sceats and Rice, 1980b, Sceats and ...
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“5-HT7 Receptor Ligands: A 3D-QSAR CoMFA and CoMSIA Analysis of Quinazolinone Derivatives” by Shravan Kumar. Gunda, Sandeep Kumar Mulukala Narasimha, Adi Maha Laxmi Madasu, Shaik Mahmood, India.
... In CoMSIA, a distance-dependent Gaussian-type physicochemical property has been adopted to avoid singularities at the atomic positions and dramatic changes to potential energy for those grids in the proximity of the ...
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Ligand Based in-silico Study on Pyridopyrimidinedione Derivatives as Dipeptidyl Peptidase-IV Inhibitors
... Two strategies were applied for pharmacophore studies. In the first strategy, MolSign module of VLife MDS was used for the identification, generation and analysis of pharmacophores by alignment of the molecules on the ...
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