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result(s) for
"Shafiq, Faiza"
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Development of a human skin commensal microbe for bacteriotherapy of atopic dermatitis and use in a phase 1 randomized clinical trial
2021
Staphylococcus aureus
colonizes patients with atopic dermatitis (AD) and exacerbates disease by promoting inflammation. The present study investigated the safety and mechanisms of action of
Staphylococcus hominis
A9 (
Sh
A9), a bacterium isolated from healthy human skin, as a topical therapy for AD.
Sh
A9 killed
S. aureus
on the skin of mice and inhibited expression of a toxin from
S. aureus
(
psm
α) that promotes inflammation. A first-in-human, phase 1, double-blinded, randomized 1-week trial of topical
Sh
A9 or vehicle on the forearm skin of 54 adults with
S. aureus
-positive AD (NCT03151148) met its primary endpoint of safety, and participants receiving
Sh
A9 had fewer adverse events associated with AD. Eczema severity was not significantly different when evaluated in all participants treated with
Sh
A9 but a significant decrease in
S. aureus
and increased
Sh
A9 DNA were seen and met secondary endpoints. Some
S. aureus
strains on participants were not directly killed by
Sh
A9, but expression of mRNA for
psm
α was inhibited in all strains. Improvement in local eczema severity was suggested by post-hoc analysis of participants with
S. aureus
directly killed by
Sh
A9. These observations demonstrate the safety and potential benefits of bacteriotherapy for AD.
First-in-human test of topical application of a commensal bacterium on skin of individuals with atopic dermatitis reduces colonization by proinflammatory
Staphylococcus aureus
.
Journal Article
Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study
by
Al Abbad, Sanaa S.
,
Yaqoob, Junaid
,
Shafiq, Faiza
in
Electric properties
,
Electron donor-acceptor complexes
,
electron-deficient diketone units
2023
Organic solar cells (OSCs) made of electron-acceptor and electron-donor materials have significantly developed in the last decade, demonstrating their enormous potential in cutting-edge optoelectronic applications. Consequently, we designed seven novel non-fused ring electron acceptors (NFREAs) (BTIC-U1 to BTIC-U7) using synthesized electron-deficient diketone units and reported end-capped acceptors, a viable route for augmented optoelectronic properties. The DFT and TDDFT approaches were used to measure the power conversion efficiency (PCE), open circuit voltage (Voc), reorganization energies (λh, λe), fill factor (FF), light harvesting efficiency (LHE) and to evaluate the potential usage of proposed compounds in solar cell applications. The findings confirmed that the photovoltaic, photophysical, and electronic properties of the designed molecules BTIC-U1 to BTIC-U7 are superior to those of reference BTIC-R. The TDM analysis demonstrates a smooth flow of charge from the core to the acceptor groups. Charge transfer analysis of the BTIC-U1:PTB7-Th blend revealed orbital superposition and successful charge transfer from HOMO (PTB7-Th) to LUMO (BTIC-U1). The BTIC-U5 and BTIC-U7 outperformed the reference BTIC-R and other developed molecules in terms of PCE (23.29% and 21.18%), FF (0.901 and 0.894), normalized Voc (48.674 and 44.597), and Voc (1.261 eV and 1.155 eV). The proposed compounds enclose high electron and hole transfer mobilities, making them the ideal candidate for use with PTB7-Th film. As a result, future SM-OSC design should prioritize using these constructed molecules, which exhibit excellent optoelectronic properties, as superior scaffolds.
Journal Article
A Re-Examination of a Previous Study Relating to Topical Body Formulations: Validating Gene Expression Transcription at Multiple Time Points, and Protein Expression and Translation in an Ex Vivo Model
by
Widgerow, Alan D.
,
Ziegler, Mary E.
,
Shafiq, Faiza
in
Autophagy
,
Biological models
,
Collagen (type I)
2024
Introduction: This study was conducted to question the findings of a prior study published in Journal of Drugs in Dermatology (JDD) in September 2023, which reported that a topical firming and toning body lotion (FTB—SkinMedica®, Allergan Aesthetics, an AbbVie Company, Irvine, CA, USA) upregulated several genes in a UV-irradiated 3D full-thickness human skin model, outperforming other products, including TransFORM Body Treatment with TriHex Technology® (ATF—Alastin Skincare®, a Galderma company, Fort Worth, TX, USA). Given the unique response reported for FTB, we conducted this study to assess the reproducibility of these results and explore gene expression at multiple time points, along with validating protein expression in an ex vivo model. Materials and Methods: Experiments were conducted using an ex vivo model with photodamaged skin from facelift patients, under an Institutional Review Board-approved study. Skin samples were processed, cultured in transwells with Skin Media, and treated daily with either TransFORM or FTB for 7 days. A control group was left untreated. Gene expression was assessed using RT-PCR on days 1 and 3 and using immunofluorescence after 3 and 7 days of treatment. Skin samples were fixed, paraffin-embedded, sectioned, and stained with an anti-tropoelastin antibody. Fluorescence detection and imaging were conducted to assess protein expression changes. Results: Gene expression data from our study and the initial study showed a few similarities but multiple discrepancies. As opposed to results previously reported at only the 24 h time point, our study was completed at multiple time points and showed a complete reversal of many of these results. For example, COL1A1 expression at 24 h was similar for FTB in both studies but differed for TransFORM, which showed higher levels at 24 h in our study. At day 3, COL1A1 expression decreased markedly for FTB and was sustained for TransFORM. Other genes, such as COL3A1, COL5, ELN, VEGFC, ATG7, ATG12, BECN1, POMP, PSMB5, and PSMB6, exhibited varying expression patterns between the two studies and across different time points. From a translational perspective, histological analysis showed that TransFORM enhanced elastin fiber presence in the dermal–epidermal junction (DEJ) more effectively than FTB at both days 3 and 7. FTB-treated samples maintained a gap in the DEJ, while TransFORM-treated samples exhibited increased cellular proliferation and DEJ undulation, indicative of a healthier regenerative response. Conclusion: This study highlights the problems of examining data and drawing conclusions using a single point of examination. In addition, when a study reports positive results for only one product among a range of eight competitive products, further questioning is essential to exclude the possibility of the experimental model favoring that product. The additional 3-day time point and further translational examination of histological changes paint a completely different picture to that reported in the prior publication. TransFORM outperformed FTB in most gene expressions and histological parameters when assessed over multiple time points in a physiologically relevant ex vivo model.
Journal Article
In-silico identification and exploration of small molecule coumarin-1,2,3-triazole hybrids as potential EGFR inhibitors for targeting lung cancer
2024
Globally, lung cancer is a significant public health concern due to its role as the leading cause of cancer-related mortalities. The promising target of EGFR for lung cancer treatment has been identified, providing a potential avenue for more effective therapies. The purpose of the study was to design a library of 1843 coumarin-1,2,3-triazole hybrids and screen them based on a designed pharmacophore to identify potential inhibitors targeting EGFR in lung cancer with minimum or no side effects. Pharmacophore-based screening was carried out and 60 hits were obtained. To gain a better understanding of the binding interactions between the compounds and the targeted receptor, molecular docking was conducted on the 60 screened compounds. In-silico ADME and toxicity studies were also conducted to assess the drug-likeness and safety of the identified compounds. The results indicated that coumarin-1,2,3-triazole hybrids COUM-0849, COUM-0935, COUM-0414, COUM-1335, COUM-0276, and COUM-0484 exhibit dock score of − 10.2, − 10.2, − 10.1, − 10.1, − 10, − 10 while reference molecule − 7.9 kcal/mol for EGFR (PDB ID: 4HJO) respectively. The molecular docking and molecular dynamics simulations revealed that the identified compounds formed stable interactions with the active site of EGFR, indicating their potential as inhibitors. The in-silico ADME and toxicity studies showed that the compounds had favorable drug-likeness properties and low toxicity, further supporting their potential as therapeutic agents. Finally, we performed DFT studies on the best-selected ligands to gain further insights into their electronic properties. The findings of this study provide important insights into the potential of coumarin-1,2,3-triazole hybrids as promising EGFR inhibitors for the management of lung cancer.
Journal Article
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study
2024
Context
The purpose of the S01–S05 series of end-capped modified donor chromophores is to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical modeling, the photophysical and photoelectric characteristics of the S01–S05 geometries are examined.
Method
The influence of side chain replacement on multiple parameters, including the density of states (DOS), molecular orbital analysis (FMO
S
), exciton-binding energy (
E
b
), molecular electrostatic potential analysis, dipole moment (
μ
), and photovoltaic characteristics including open circuit voltage (
V
OC
), and PCE at minimal energy state geometries, has been investigated employing density functional theory along with TD-DFT analysis. The molar absorption coefficient (
λ
max
) of all the proposed compounds (S01–S05) was efficiently enhanced by the terminal acceptor alteration technique, as demonstrated by their scaling up with the reference molecule (SR). Among all molecules, S04 has shown better absorption properties with a red shift in absorption having
λ
max
at 845 nm in CHCl
3
solvent and narrow energy gap (
E
G
) 1.83 eV with least excitation energy (
E
x
) of 1.4657 eV. All created donors exhibited improved FF and
V
OC
than the SR, which significantly raised PCE and revealed their great efficiency as OSC. Consequently, the results recommended these star-shaped molecules as easily attainable candidates for constructing extremely efficient OSCs.
Journal Article
TriHex 2.0—Advancing Skin Health Science and the TriHex Technology
by
Widgerow, Alan D.
,
Ziegler, Mary E.
,
Shafiq, Faiza
in
Basement Membrane - drug effects
,
Basement Membrane - metabolism
,
Collagen - metabolism
2025
ABSTRACT
Background
The original TriHex combination—Tripeptide‐1 and Hexapeptide‐12 (TriHex) encompasses a peptide combination selected for its ability to modulate the extracellular matrix (ECM) by progressively eliminating clumped collagen and elastin fragments and then stimulating replacement with new collagen and elastin. Incorporation of a proprietary, patent‐pending Octapeptide‐45 (Octa) to the TriHex original provides potential for added benefit based on the peptide's capacity to stimulate hyaluronic acid (HA) and its anticipated added benefit in wound healing. This is named TriHex 2.0 in the paper.
Materials and Methods
A full‐scale validation process was structured to assess Octa synergy with TriHex using an ex vivo model, assessing ECM changes histologically in relation to elastin, HA and basement membrane components. In addition, gene expression studies were undertaken, including bulk and single cell sequencing analysis to assess the particular changes that occurred by adding Octa to the TriHex. Following the gene expression analysis, a further round of ex vivo studies was conducted to assess protein expression of the defined differentially expressed genes using histological staining.
Results
Octa synergized with TriHex as demonstrated by significantly upregulated genes (p < 0.05) affecting the ECM and basement membrane. A histological assessment using the ex vivo model demonstrated tropoelastin intensity significantly increasing with TriHex (43%) and 2.0 (42%) (p < 0.05 for both) compared to untreated explants. HA levels (CD44 intensity) significantly increased with TriHex (69%; p < 0.01), while TriHex 2.0 demonstrated HA levels 160% greater (p < 0.001) than the untreated tissue. Single cell sequencing identified a gene expression profile upregulation relating to ECM modulation and wound healing in both TriHex and 2.0, but TriHex 2.0 showed additional activities in basement membrane physiology, stem cell recruitment, and protection of fibroblasts against cellular senescence.
Conclusion
The addition of Octapeptide‐45 to TriHex technology in the form of TriHex 2.0 is a significant advance to TriHex technology science. Both forms demonstrate ECM remodeling and positive wound healing, but supplementary benefits are evident including increased elastin and hyaluronic acid stimulation, added effects on the basement membrane, additional wound healing capacity in basal keratinocytes and anti‐senescent effects in fibroblasts. This is helpful for pre‐conditioning of the skin prior to procedures and post procedure related to additional ECM remodeling, wound healing advantages, senescent cell targeting and DEJ strengthening. Clinical studies to follow.
Journal Article
Theoretical design and evaluation of efficient small donor molecules for organic solar cells
by
Wang, Hao-Ran
,
Ju, Xue-Hai
,
Shafiq, Faiza
in
absorption
,
Absorption spectra
,
Alternative energy sources
2023
Context
The development of high-efficiency photovoltaic devices is the need of time with increasing demand for energy. Herein, we designed seven small molecule donors (SMDs) with A-π-D-π-A backbones containing various acceptor groups for high-efficiency organic solar cells (OSCs). Molecular engineering was performed by substituting the acceptor group in the synthesized compound (BPR) with another highly efficient acceptor group to improve the photoelectric performance of the molecule.
Method
The photovoltaic, optoelectronic, and photophysical properties of the proposed compounds (BP1–BP7) were investigated in comparison to BPR using DFT and TD-DFT at MPW1PW91/6-311G(d,p) level of theory. All molecules we designed have red-shifted absorption spectra. The modification of the acceptor fragment of the BPR resulted in a reduced HOMO–LUMO energy gap; thus, the designed compounds (BP1–BP7) had improved optoelectronic responses as compared with the BPR molecule. Various key factors that are crucial for efficient SMDs such as exciton binding energy, frontier molecular orbitals (FMOs), absorption maximum (
λ
max
), open circuit voltage (
V
OC
), dipole moment (
μ
), excitation charge mobilities, and the transition density matrix of (BPR, BP1–BP7) have also been studied. Low reorganizational energy (holes and electrons) values provide high charge mobility, and all the designed compounds are efficient in this regard. Here, BP6 exhibits low excitation energy (1.66 eV), highest open circuit voltage (2.00 V), normalized VOC (77.23), and fill factor (0.931). Consequently, the superiority of the designed molecules advises experimenters to envision future developments in extremely effective OSC devices.
Journal Article
Adipogenic Effect of Magnolol in Primary Human Pre‐Adipocytes With Potential Skin Health and Volumizing Effect
by
Widgerow, Alan D.
,
Ziegler, Mary E.
,
Dayan, Nava
in
Adipocytes - cytology
,
Adipocytes - drug effects
,
Adipocytes - metabolism
2025
ABSTRACT
Background
Aging is associated with fat atrophy and fibrosis with loss of adipocyte differentiation from preadipocytes. New approaches to this loss involve agents that can renew the proliferative and differentiative capacities of preadipocytes with the aim of creating new healthy adipose tissue that secrete adipokines that positively impact on skin health.
Material & Methods
We investigated the effect of Magnolol (ML), a naturally derived compound, on human primary pre‐adipocyte viability and proliferation as well as adipogenic gene expression and increase in lipid production. Cell proliferation was assessed using fluorescent signaling, and adipocyte differentiation was monitored by following morphological and microscopic changes. RNA purification and real‐time PCR were undertaken to examine gene expression changes, and Oil red O staining was used to confirm adipose cell transformation. Adipokine expression, in particular adiponectin quantification, was also undertaken.
Results
Magnolol, at a relatively low concentration, demonstrated clear adipogenic activity: with a significant increase in preadipocyte proliferation after 48 h and a significant accumulation of adipocytes as demonstrated by oil red staining. Increased gene expression of PLN1 and FABP4 and a significant increase in adiponectin protein expression was demonstrated.
Conclusion
Magnolol stimulates preadipocyte proliferation and conversion to adipokine‐producing adipocytes. This has the potential for a positive skin health and volumizing effect if used in a topical formulation.
Journal Article
A Multi‐Center Clinical Trial to Evaluate the Efficacy of the Next Generation TriHex Technology Antiaging Regimen
2025
ABSTRACT
Background
Alastin Restorative Skin Complex Serum with TriHex Technology (Alastin Skincare Inc., Carlsbad, CA) has undergone reformulation to add Octapeptide‐45 and magnolol for improving facial skin hydration, elasticity, plumping, and overall skin quality. Detailed science on TriHex Technology 2.0 and magnolol has been recently published. This open‐label study was conducted to validate the science and demonstrate product efficacy and tolerability in individuals with moderate to severe facial skin aging.
Methods
A multi‐center clinical study was conducted from February to August 2024. A total of 44 eligible participants (43 female, 1 male), ages 35–69 years, and Fitzpatrick skin Types I–VI were enrolled in and completed the study following 12 weeks of Alastin Restorative Skin Complex Serum 2.0 with TriHex Technology (RSC 2.0) use twice daily, along with an Alastin Skincare Inc. supportive regimen (cleanser, moisturizer, sunscreen used as needed). A 1‐week run‐in phase using the supportive regimen only was conducted, and eligibility was reassessed at baseline. Follow‐up visits were performed at Weeks 4, 8, and 12, where facial skin quality parameters were evaluated clinically and subject assessments and satisfaction questionnaires, biopsy collection, photography, and hydration and elasticity measurements were completed. Participants also maintained a study diary over the 12‐week treatment period.
Results
Significant improvements for all clinically evaluated facial skin parameters were achieved at Week 12. Histology revealed increased stimulation of new adipocytes, epidermal keratinocyte HA (CD44), and new dermal collagen and elastin fibers post treatment.
Conclusion
Alastin Restorative Skin Complex Serum 2.0 with TriHex Technology has been demonstrated to be safe and effective for improving overall facial skin quality, achieving notable improvements in volume, plumping, hydration, and extracellular matrix (ECM) collagen and elastin stimulation.
Journal Article
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials
by
Unimuke, Tomsmith O.
,
Arshad, Muhammad
,
Shafiq, Faiza
in
absorption
,
Absorption spectra
,
Alternative energy sources
2023
Context
The present study aims to improve the performance of optoelectronics and photovoltaics by constructing an acceptor–donor-acceptor (A-D-A) molecule with a fullerene-free acceptor moiety. The study utilizes malononitrile and selenidazole derivatives to tailor the molecule for enhanced photovoltaic abilities. The study analyzes molecular properties and parameters like charge density, charge transport, UV absorption spectra, exciton binding energies, and electron density difference maps to determine the effectiveness of the tailored derivatives.
Methods
To optimize the geometric structures, the study used four different functionals (B3LYP, CAM-B3LYP, MPW1PW91, and ɷB97XD) along with a double zeta valence basis set 6-31G(d, p) basis set. The study compared the results of the tailored derivatives with a reference molecule (R-P2F) to determine improvements in performance. The light harvesting efficiency of the molecules was analyzed by performing simulations in the gas and solvent phases (chloroform) based on the spectral overlap between the solar irradiance and the absorption spectra of the molecules. The open-circuit voltage (
V
OC
) of each molecule was also analyzed, representing the maximum voltage that can be obtained from the cell under illuminated conditions. The findings indicated that the M1-P2F designed derivative is a more effective, with energy gap of 2.14 eV, and suitable candidate for non-fullerene organic solar cell application, based on various analyses such as power conversion efficiency, quantum chemical reactivity parameters, and electronic features.
Journal Article