Current Issue : July - September
Volume : 2021
Issue Number : 3
Articles : 5 Articles
Skin moisturization is very crucial for maintaining the flexibility, viscoelasticity, and differentiation
of the epidermis and its deprivation causes several diseases from dry skin to dermatitis. Aloe
vera, a miracle plant having diverse medicinal properties including skin moisturization effects. This
study investigated for the first time the molecular mechanism targeting skin moisturization effects
of the Aloe vera flower and its major active constituent. By treating human epidermal keratinocytes
(HaCaT cells) with Aloe vera flower water extract (AFWE), we found that AFWE upregulated epidermal
involucrin by activating the expression of protein kinase C, p38, and ERK 1/2. Additionally,
it modulated filaggrin, increased aquaporin expression, and hyaluronan synthesis via a balanced
regulation of HAS1 and HYAL1 protein. Similarly, it was able to protect UVB-induced photodamage.
Western blot analysis, ELISA, and qRT- PCR were performed to evaluate various epidermal differentiation
markers and moisturization-related factors on human epidermal keratinocytes (HaCaT
cells). TLC and HPLC were used to detect and analyze the chemical constituents. Among them, we
found that an active component of Aloe vera flower, isoorientin (IO) has a high binding affinity to
all of its targeted proteins such as involucrin, PKC, P38, etc. through molecular docking assay. This
study indicated that the Aloe vera flower and its active constituent, IO can be used as a prominent
ingredient to enhance skin barrier function and improve its related pathologies....
In this study, we have introduced newly synthesized substituted benzothiazole based
berberine derivatives that have been analyzed for their in vitro and in silico biological properties.
The activity towards various kinds of influenza virus strains by employing the cytopathic effect
(CPE) and sulforhodamine B (SRB) assay. Several berberine–benzothiazole derivatives (BBDs), such
as BBD1, BBD3, BBD4, BBD5, BBD7, and BBD11, demonstrated interesting anti-influenza virus
activity on influenza A viruses (A/PR/8/34, A/Vic/3/75) and influenza B viral (B/Lee/40, and
B/Maryland/1/59) strain, respectively. Furthermore, by testing neuraminidase activity (NA) with
the neuraminidase assay kit, it was identified that BBD7 has potent neuraminidase activity. The
molecular docking analysis further suggests that the BBD1–BBD14 compounds’ antiviral activity
may be because of interaction with residues of NA, and the same as in oseltamivir....
The conformations and surface properties of nanoparticles have been modified to improve
the efficiency of drug delivery. However, when nanoparticles flow through the bloodstream, they
interact with various plasma proteins, leading to the formation of protein layers on the nanoparticle
surface, called protein corona. Experiments have shown that protein corona modulates nanoparticle
size, shape, and surface properties and, thus, influence the aggregation of nanoparticles and their
interactions with cell membranes, which can increases or decreases the delivery efficiency. To complement
these experimental findings and understand atomic-level phenomena that cannot be captured
by experiments, molecular dynamics (MD) simulations have been performed for the past decade.
Here, we aim to review the critical role of MD simulations to understand (1) the conformation,
binding site, and strength of plasma proteins that are adsorbed onto nanoparticle surfaces, (2) the
competitive adsorption and desorption of plasma proteins on nanoparticle surfaces, and (3) the
interactions between protein-coated nanoparticles and cell membranes. MD simulations have successfully
predicted the competitive binding and conformation of protein corona and its effect on the
nanoparticle–nanoparticle and nanoparticle–membrane interactions. In particular, simulations have
uncovered the mechanism regarding the competitive adsorption and desorption of plasma proteins,
which helps to explain the Vroman effect. Overall, these findings indicate that simulations can now
provide predications in excellent agreement with experimental observations as well as atomic-scale
insights into protein corona formation and interactions....
Rosmarinic acid (RosA) is a natural phenolic acid compound, which is mainly extracted from Labiatae and Arnebia. At present,
there is no systematic analysis of its mechanism. -erefore, we used the method of network pharmacology to analyze the
mechanism of RosA. In our study, PubChem database was used to search for the chemical formula and the Chemical Abstracts
Service (CAS) number of RosA. -en, the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform
(TCMSP) was used to evaluate the pharmacodynamics of RosA, and the Comparative Toxicogenomics Database (CTD) was used
to identify the potential target genes of RosA. In addition, the Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia
of Genes and Genomes (KEGG) pathway enrichment analysis of target genes were carried out by using the web-based gene set
analysis toolkit (WebGestalt). At the same time, we uploaded the targets to the STRING database to obtain the protein interaction
network. -en, we carried out a molecular docking about targets and RosA. Finally, we used Cytoscape to establish a visual
protein-protein interaction network and drug-target-pathway network and analyze these networks. Our data showed that RosA
has good biological activity and drug utilization. -ere are 55 target genes that have been identified. -en, the bioinformatics
analysis and network analysis found that these target genes are closely related to inflammatory response, tumor occurrence and
development, and other biological processes. -ese results demonstrated that RosA can act on a variety of proteins and pathways
to form a systematic pharmacological network, which has good value in drug development and utilization....
Multidrug resistance of bacteria is a worrying concern in the therapeutic field and an
alternative method to combat it is designing new efflux pump inhibitors (EPIs). This article presents
a molecular study of two quinazoline derivatives, labelled BG1189 and BG1190, proposed as EPIs.
In silico approach investigates the pharmacodynamic and pharmacokinetic profile of BG1189 and
BG1190 quinazolines. Molecular docking and predicted ADMET features suggest that BG1189 and
BG1190 may represent attractive candidates as antimicrobial drugs. UV-Vis absorption spectroscopy
was employed to study the time stability of quinazoline solutions in water or in dimethyl sulfoxide
(DMSO), in constant environmental conditions, and to determine the influence of usual storage temperature,
normal room lighting and laser radiation (photostability) on samples stability. The effects of
irradiation on BG1189 and BG1190 molecules were also assessed through Fourier-transform infrared
(FTIR) spectroscopy. FTIR spectra showed that laser radiation breaks some chemical bonds affecting
the substituents and the quinazoline radical of the compounds....
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