Over the last few decades, computer-aided drug design has emerged as a powerful technique playing a crucial role in the development of new drug molecules. Structure-based drug design and ligand-based ...drug design are two methods commonly used in computer-aided drug design. In this article, we discuss the theory behind both methods, as well as their successful applications and limitations. To accomplish this, we reviewed structure based and ligand based virtual screening processes. Molecular dynamics simulation, which has become one of the most influential tool for prediction of the conformation of small molecules and changes in their conformation within the biological target, has also been taken into account. Finally, we discuss the principles and concepts of molecular docking, pharmacophores and other methods used in computer-aided drug design.
Summary
Endosomal trafficking plays an important role in regulating plant growth and development both at optimal and stressed conditions. Cold stress response in Arabidopsis root is directly linked ...to inhibition of the endosomal trafficking of auxin efflux carriers. However, the cellular components that link cold stress and the endosomal trafficking remain elusive. By screening available endosomal trafficking mutants against root growth recovery response under cold stress, we identified GNOM, a SEC7 containing ARF‐GEF, as a major modulator of cold response. Contrasting response of partial loss of function mutant gnomB4049/emb30‐1 and the engineered Brefeldin A (BFA)‐resistant GNOM line, both of which contain mutations within SEC7 domain, to cold stress at the whole‐plant level highlights the importance of this domain in modulating the cold response pathway of plants. Cold stress selectively and transiently inhibits GNOM expression. The engineered point mutation at 696 amino acid position (Methionine to Leucine) that makes GNOM resistant to BFA in fact results in overexpression of GNOM both at transcriptional and translational levels, and also alters its subcellular localization. Overexpression and altered cellular localization of GNOM were found to be directly linked to conferring striking cold‐resistant phenotype in Arabidopsis. Collectively, these results provide a mechanistic link between GNOM, BFA‐sensitive GNOM‐regulated trafficking and cold stress.
Significance Statement
The present study demonstrates that striking resistance to cold stress can be achieved by only manipulating expression and localization of GNOM, a SEC7 domain containing ARF‐GEF.
There are several genetic and acquired risk factors for venous thromboembolism. Exposure to high altitude (HA), either during air travel, ascension of mountains, or while engaging in sports ...activities, has been observed to result in a hypercoagulable state, thus predisposing to thromboembolic events. Although several previous studies have suggested that conditions present at HAs contribute to establish a prothrombotic milieu, published reports are contradictory and the exact underlying mechanism remains poorly understood. Results from HA studies also show that environmental conditions at HA such as hypoxia, dehydration, hemoconcentration, low temperature, use of constrictive clothing as well as enforced stasis due to severe weather, would support the occurrence of thrombotic disorders. The three leading factors of Virchow triad, that is, venous stasis, hypercoagulability, and vessel-wall injury, all appear to be present at HA. In synthesis, the large list of environmental variables suggests that a single cause of HA-induced thromboembolic disorders (TED) may not exist, so that this peculiar phenomenon should be seen as a complex or multifactorial trait. Further investigation is needed to understand the risk of TED at HA as well as the possible underlying mechanisms.
Cyclohexanone is an important industrial intermediate to produce nylons. The main industrial routes for cyclohexanone manufacture used cyclohexane and phenol as feedstock. The selective hydrogenation ...of phenol to cyclohexanone comprises one-step and two-step processes. This review presents a detailed analysis of the research findings available in the open literature for phenol hydrogenation to produce cyclohexanone and cyclohexanol and covers the research conducted during 2014–2020 using conventional and modern catalysts. This review aims to disseminate the knowledge of the current research conducted for phenol hydrogenation and provide a comprehensive resource for researchers working in this field. This review has included and discussed both methods of thermocatalytic and electrocatalytic hydrogenation of phenol. Most of the studies have used carbon or carbon–nitrogen supported catalysts loaded with Pd. The carbon and carbon–nitrogen materials were derived from different sources including polymers, activated carbon, and MOF. Oxygen treatment was found to produce highly active and stable catalysts. The high performance was found associated with the high surface area of the catalyst and uniformly dispersed metal nanoparticles. The acidic conditions exhibited an increase in catalyst performance. Alkali-promoted precious metal-loaded catalysts performed better than un-promoted catalysts.
Graphic Abstract
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•Resistant starch nanoparticles (RSN) obtained via nanoprecipitation-ultrasonication.•RSN of varying concentrations (2, 10 and 20%) used to stabilize oil water emulsions.•Pickering ...emulsions loaded with ferulic acid via ultrasonication.•Freeze dried pickering emulsions characterized using DLS, SEM, TEM and AFM.•RSN (10%) stabilized emulsions show high ACE and α-amylase inhibiting activity.•FA-LPE (20%) displayed significantly higher anti-cancer and anti-oxidant potential.
The use of starch based nanoparticles have gained momentum in stabilizing pickering emulsions for it’s numerous advantages. In present study resistant starch (RS) was isolated from lotus stem using enzymatic digestion and subjected to nanoprecipitation and ultrasonication to yield resistant starch nanoparticles (RSN). RSN of varying concentrations (2%, 10% and 20%) were used to stabilize the flax seed-oil water mixture to form pickering emulsions. The emulsions were used to nanoencapsulate ferulic acid (FA) – a well known bioactive via ultrasonication. The emulsions were lyophilized to form FA loaded lyophilized pickering emulsion (FA-LPE). The FA-LPE (2%, 10 % and 20%) were characterized using dynamic light scattering (DLS), light microscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), atomic force microscopy (AFM) and attenuated total reflectance fourier transform infra-spectroscopy (ATR-FTIR). AFM showed FA-LPE as spherical droplets embedded in the matrix with maximum peak height of 8.47 nm and maximum pit height of 1.69 nm. SEM presented FA-LPE as an irregular and continuous surface having multiple folds and holes. The ATR-FTIR spectra of all the samples displayed peaks of C = C aromatic rings of FA at 1600 cm−1 and 1439 cm−1, signifying successful encapsulation. In vitro release assay displayed more controlled release of FA from FA-LPE (20%). Bioactivity of FA-LPE was evaluated in terms of anti-cancer, anti-diabetic, angiotensin converting enzyme (ACE) inhibition and prevention against oxidative damage under simulated gastro-intestinal conditions (SGID). The bioactivity of FA-LPE (20%) was significantly higher than FA-LPE (2%) and FA-LPE (10%). Key findings reveal that pickering emulsions can prevent FA under harsh SGID conditions and provide an approach to facilitate the design of pickering emulsions with high stability for nutraceutical delivery in food and supplement products.
A lab-scale study on the application of supported liquid membranes (SLM) has been conducted for recovery and selective removal of Malachite Green dye from wastewater. Naturally occurring non-toxic ...vegetable oils have been used as membrane liquids. Polyvinylidene fluoride (PVDF) films have been used as supports for the liquid membrane. Various parameters affecting the dye permeation such as initial dye concentration, pH, stripping acid concentration, oil viscosity and membrane stability have been investigated. The highest flux value (1.65 × 10
mg/cm
/sec) was obtained with a sunflower oil supported membrane at pH 11 in the feed and 0.25 M HCl in the stripping solution. The membrane showed good stability under optimum conditions and maximum transport was achieved in 8 h of permeation time.
In this report, aqueous phase green synthesis of iron oxide nanoparticle utilizing
is elucidated for the first time. The phytoconstituents of the
leaf extract serve a dual role as reducing and ...capping agent during the fabrication of iron oxide nanoparticles. The role of the leaf extract in the synthesis of iron oxide has been briefly demonstrated in this work. The tailored iron oxide particles were characterized using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray analysis, infrared spectroscopy, ultraviolet-visible spectroscopy, and dynamic light scattering technique. Nonetheless, X-ray diffraction pattern reveals the mixed phase nature of the ensuing iron oxide, i.e. α-Fe
and γ-Fe
. The spherical oxide particles have an average diameter of 38 nm as determined from transmission electron microscopy. Infrared spectroscopy results confirmed the stabilization of iron oxide nanoparticles by the phytochemicals present in the leaf extract. Iron oxide nanoparticles show significant antifungal activity against
and
, employed as model fungi, but found to be more active toward
.
This paper proposes the novel application of a genetic algorithm optimized fuzzy logic controller as a nonlinear controller for capacitive bridge type fault current limiter (CBFCL) to improve the ...stability performance of the power systems. The proposed controller provides fast convergence for the system and uses data from the system as a feedback in the controller loops. The performance of the proposed genetic algorithm optimized fuzzy logic controlled CBFCL is compared with that of a static nonlinear controller based CBFCL and a static nonlinear controller-based bridge type fault current limiter (BFCL). The detail controller design and stability analysis are carried out on the IEEE 39 bus power system in MATLAB/SIMULINK. To capture a realistic system's response, a wind farm is connected to bus one in the IEEE 39 bus system. From the simulation results and several quantifying parameters, it is shown that the proposed genetic algorithm optimized fuzzy logic controlled CBFCL can effectively improve the stability and the performance of the power system as well as the grid connected wind farm. Further, the proposed controller performs better than the static nonlinear controller based CBFCL and the static nonlinear controller based BFCL.
Let
A
be a unital ring with a nontrivial idempotent. In this paper, it is shown that under certain conditions every multiplicative generalized Lie
n
-derivation
Δ
:
A
→
A
is of the form
Δ
(
u
)
=
z
u
...+
δ
(
u
)
,
where
z
∈
Z
(
A
)
and
δ
:
A
→
A
is a multiplicative Lie
n
-derivation. The main result is then applied to some classical examples of unital rings with nontrivial idempotents such as triangular rings, matrix rings, nest algebras, and algebras of bounded linear operators.
This study aims to examine the factors that influence business intelligence and analytics (BIA) usage in the banking sector. Based on a comprehensive literature review, a theoretical model was ...developed to explore the impact of three key factors on business intelligence and analytics adoption and usage in the banking sector, namely technological, organizational, and environmental factors. The study used the Statistical Package for the Social Sciences (SPSS) to analyze data collected from 120 employees of Jordan Arab bank. The results revealed the critical impact of not only the existence of data and technology infrastructure but also the importance and availability of management and human resources support and capabilities. This study suggests that, more importantly, successful planning for business intelligence and analytics should go beyond the technology aspects to gain the full benefits of such technology, especially in the banking sector. Yet, we argue that more research needs to be conducted, especially in the context of developing countries, to fully understand how banking sectors can successfully implement and utilize business intelligence and analytics.
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