Abstract: The construction of Nitro -N-amino phenyl maleimide branches onto Cellulose acetate (CA) substrate by free radical graft copolymerization using benzoyl peroxide as initiator led to formation of highly thermal stable copolymers as shown from the results of gravimetric analysis (TGA). CA-g-2,4-dinitro amino phenyl maleimide exhibited higher thermal stability than the CA-g-4-nitro amino phenyl maleimide as shown from the initial decomposition temperature (To). This is due to the ability of nitro group to form hydrogen bonding with hydroxyl group of the glucopyranose ring which increases the crystallinity of polymeric matrix. The crystalline shapes representing the graft part are clearly distinct in the Emission scanning electron microscope (ESEM) morphology of the copolymer. A suggested reaction mechanism for the grafting process was also discussed.
Abstract: Thermoplastic starch (TPS) plasticized by 1-ethyl-3-methylimidazolium acetate [Emim][OAc] were obtained through gelatinization process. The gelatinization process occurred in the presence of water and [Emim][OAc] as plasticizer at high temperature (90˚C). The influence of [Emim][OAc] and water on the gelatinization and interactions with starch have been studied over a range of compositions. The homogenous mass was obtained for the samples containing 35, 40 and 43.5 % of water contents which showed that water plays important role in gelatinization process. Detailed IR spectroscopy analysis showed decrease in hydrogen bonding intensity and strong interaction between acetate anion in [Emim][OAc] and starch hydroxyl groups in the presence of [Emim][OAc]. Starch-[Emim][OAc]-water mixture at 10-3-8.7 presented homogenous mass, less hydrogen bonding intensity and strong interaction between acetate anion in [Emim][OAc] and starch hydroxyl groups.
Abstract: Composites materials of Poly (vinyl alcohol) (PVA)/Chitosan (CS) have been synthesized and characterized successfully. HNTs have been added to composites to enhance the mechanical and degradation properties by hydrogen bonding interactions, compatibility, and chemical crosslink between HNTs and PVA. PVA/CS/HNTs composites prepared with different concentration ratio. SEM micrographs of composites surface showed that more agglomeration with more chitosan ratio. Mechanical and degradation properties were characterized and the result indicates that Mechanical and degradation of 80%PVA/5%Chitosan/15%HNTs higher than the others PVA/CS/HNTs composites.
Abstract: The 1:1 cocrystal of 2-amino-4-chloro-6-
methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA)
(I) has been prepared by slow evaporation method in methanol,
which was crystallized in monoclinic C2/c space group, Z = 8, and a
= 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å and β =
109.618 (3)°. The presence of unionized –COOH functional group in
cocrystal I was identified both by spectral methods (1H and 13C
NMR, FTIR) and X-ray diffraction structural analysis. The
2A4C6MP molecule interact with the carboxylic group of the
respective 4MBA molecule through N—H⋯O and O—H⋯N
hydrogen bonds, forming a cyclic hydrogen–bonded motif R2
2(8).
The crystal structure was stabilized by Npyrimidine—H⋯O=C and
C=O—H⋯Npyrimidine types hydrogen bonding interactions.
Theoretical investigations have been computed by HF and density
function (B3LYP) method with 6–311+G (d,p)basis set. The
vibrational frequencies together with 1H and 13C NMR chemical
shifts have been calculated on the fully optimized geometry of
cocrystal I. Theoretical calculations are in good agreement with the
experimental results. Solvent–free formation of this cocrystal I is
confirmed by powder X-ray diffraction analysis.
Abstract: In this study, nuclear magnetic resonance
spectroscopy and nuclear quadrupole resonance spectroscopy
parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen
bonding for Histidine hydrochloride monohydrate were calculated via
density functional theory. We considered a five-molecule model
system of Histidine hydrochloride monohydrate. Also we examined
the trends of environmental effect on hydrogen bonds as well as
cooperativity. The functional used in this research is M06-2X which
is a good functional and the obtained results has shown good
agreement with experimental data. This functional was applied to
calculate the NMR and NQR parameters. Some correlations among
NBO parameters, NMR and NQR parameters have been studied
which have shown the existence of strong correlations among them.
Furthermore, the geometry optimization has been performed using
M062X/6-31++G(d,p) method. In addition, in order to study
cooperativity and changes in structural parameters, along with
increase in cluster size, natural bond orbitals have been employed.
Abstract: Complexation of anthocyanins to mimic natural
copigmentation process was investigated. Cyanidin-rich extracts from
Zea mays L. ceritina Kulesh. and delphinidin-rich extracts from
Clitoria ternatea L. were used to form 4 anthocyanin complexes,
AC1, AC2, AC3 and AC4, in the presence of several polyphenols and
a trace metal. Characterizations of the ACs were conducted by UV,
FTIR, DSC/TGA and morphological observations. Bathochromic
shifts of the UV spectra of 4 formulas of ACs were observed at peak
wavelengths of about 510-620 nm by 10 nm suggesting complex
formation. FTIR spectra of the ACs indicate shifts of peaks from
1,733 cm-1 to 1,696 cm-1 indicating interactions and a decrease in the
peak areas within the wavenumber of 3,400-3,500 cm-1 indicating
changes in hydrogen bonding. Thermal analysis of all of the ACs
suggests increases in melting temperature after complexation. AC
with the highest melting temperature was morphologically observed
by SEM and TEM to be crystal-like particles within a range of 50 to
200 nm. Particle size analysis of the AC by laser diffraction gave a
range of 50-600 nm, indicating aggregation. This AC was shown to
have no cytotoxic effect on cultured HGEPp0.5 and HGF (all p>
0.05) by MTT. Therefore, complexation of anthocyanins was simple
and self-assembly process, potentially resulting in nanosized particles
of anthocyanin complex.
Abstract: Proton transfer and hydrogen bonding are two aspects
of the chemistry of hydrogen that respectively govern the behaviour
and structure of many molecules, both simple and complex. All the
theoretical enol and keto conformations of 1,3-diphenyl-1,3-
propandion known as dibenzoylmethane (DBM), have been
investigated by means of atoms in molecules (AIM) theory. It was
found that the most stable conformers are those stabilized by
hydrogen bridges.The aim of the present paper is a thorough
conformational analysis of DBM (with special attention on chelated
cis-enol conformers) in order to obtain detailed information on the
geometrical parameters, relative stabilities and rotational motion of
the phenyl groups. It is also important to estimate the barrier height
for ptoton transfer and hydrogen bond strength, which are the main
factors governing conformational stability.
Abstract: Viral influenza A subtypes H5N1 and pandemic
H1N1 (pH1N1) have worldwide emerged and transmitted. The most
common anti-influenza drug for treatment of both seasonal and
pandemic influenza viruses is oseltamivir that nowadays becomes
resistance to influenza neuraminidase. The novel long-acting drug,
laninamivir, was discovered for treatment of the patients infected
with influenza B and influenza A viruses. In the present study,
laninamivir complexed with wild-type strain of both H5N1 and
pH1N1 viruses were comparatively determined the structures and
drug-target interactions by means of molecular dynamics (MD)
simulations. The results show that the hydrogen bonding interactions
formed between laninamivir and its binding residues are likely
similar for the two systems. Additionally, the presence of
intermolecular interactions from laninamivir to the residues in the
binding pocket is established through their side chains in accordance
with hydrogen bond interactions.
Abstract: The worldwide prevalence of H3N2 influenza virus
and its increasing resistance to the existing drugs necessitates for the
development of an improved/better targeting anti-influenza drug.
H3N2 influenza neuraminidase is one of the two membrane-bound
proteins belonging to group-2 neuraminidases. It acts as key player
involved in viral pathogenicity and hence, is an important target of
anti-influenza drugs. Oseltamivir is one of the potent drugs targeting
this neuraminidase. In the present work, we have taken subtype N2
neuraminidase as the receptor and probable analogs of oseltamivir as
drug molecules to study the protein-drug interaction in anticipation of
finding efficient modified candidate compound. Oseltamivir analogs
were made by modifying the functional groups using Marvin Sketch
software and were docked using Schrodinger-s Glide. Oseltamivir
analog 10 was detected to have significant energy value (16% less
compared to Oseltamivir) and could be the probable lead molecule. It
infers that some of the modified compounds can interact in a novel
manner with increased hydrogen bonding at the active site of
neuraminidase and it might be better than the original drug. Further
work can be carried out such as enzymatic inhibition studies;
synthesis and crystallizing the drug-target complex to analyze the
interactions biologically.
Abstract: Investigations of the unimolecular decomposition of
vinyl ethyl ether (VEE), vinyl propyl ether (VPE) and vinyl butyl
ether (VBE) have shown that activation of the molecule of a ether
results in formation of a cyclic construction - the transition state (TS),
which may lead to the displacement of the thermodynamic
equilibrium towards the reaction products. The TS is obtained by
applying energy minimization relative to the ground state of an ether
under the program MM2 when taking into account the hydrogen bond
formation between a hydrogen atom of alkyl residue and the extreme
atom of carbon of the vinyl group. The dissociation of TS up to the
products is studied by energy minimization procedure using the
mathematical program Gaussian. The obtained calculation data for
VEE testify that the decomposition of this ether may be conditioned
by hydrogen bond formation for two possible versions: when α- or β-
hydrogen atoms of the ethyl group are bound to carbon atom of the
vinyl group. Applying the same calculation methods to other ethers
(VPE and VBE) it is shown that only in the case of hydrogen bonding
between α-hydrogen atom of the alkyl residue and the extreme atom
of carbon of the vinyl group (αH---C) results in decay of theses
ethers.
Abstract: Ciprofloxacin (CIP) and Carbamazepine (CBZ), nonbiodegradable pharmaceutical residues, were become emerging pollutants in several aquatic environments. The objectives of this research were to study the possibility to recover these pharmaceuticals residues from pharmaceutical wastewater by increasing the selective adsorption on synthesized functionalized porous silicate, comparing with powdered activated carbon (PAC). Hexagonal mesoporous silicate (HMS), functionalized HMSs (3- aminopropyltriethoxy, 3- mercaptopropyltrimethoxy and noctyldimethyl) were synthesized and characterized physico-chemical characteristics. Obtained adsorption kinetics and isotherms showed that 3-mercaptopropyltrimethoxy functional groups grafted on HMS provided highest CIP and CBZ adsorption capacities; however, it was still lower than that of PAC. The kinetic results were compatible with pseudo-second order. The hydrophobicity and hydrogen bonding might play a key role on the adsorption. Furthermore, the capacities were affected by varying pH values due to the strength of hydrogen bonding between targeted compounds and adsorbents. Electrostatic interaction might not affect the adsorption capacities.