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Journal: PolyPal: A Python Package for Molecular Dynamics Simulation of Amorphous Polymers. (Pubmed Central) - Jun 3, 2025 In conjunction with the programs ORCA, Q-Force, Assemble!, and GROMACS, a highly accessible methodology is established for force field (FF) parametrization, creation of initial configurations, and simulation of various nonporous and porous polymers...FF accuracy was also validated through solid-state NMR studies. These simulations will not only open new avenues for the rational design of high-performance POPs through the contribution of improved insight but also provide a streamlined pathway for simulating previously unexplored porous polymeric materials.
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Network pharmacology analysis of phytochemicals in targeting cancer: A systems biology approach. () - Apr 23, 2025 - Abstract #ASCO2025ASCO_4788; By integrating in silico predictions with experimental validations, we provide a blueprint for developing phytochemical-based combinatory therapies tailored to specific cancer types. This study not only advances our understanding of plant-derived compounds in oncology but also emphasizes the potential of network pharmacology as a transformative approach in drug discovery.
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Quercetin decreased steatosis by the inhibition of CYP450 on high-fat high-fructose diet-induced model () - Apr 21, 2025 - Abstract #ECO2025ECO_720; This study not only advances our understanding of plant-derived compounds in oncology but also emphasizes the potential of network pharmacology as a transformative approach in drug discovery. Our results suggest that polyphenols like Quercetin can reduces hepatic steatosis by inhibiting CYP450 in MASLD and its related comorbidities such as obesity.
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CD177+ neutrophils promote endothelial senescence through extracellular traps in Beh (Poster Tour III) - Mar 30, 2025 - Abstract #EULAR2025EULAR_2231; Differentially expressed proteins in NETs produced by BD and HC CD177 + PMNs were determined by Mass spectrometry, and were used to induce senescence and SASP of VECs, which were treated with dasatinib and quercetin (DQ)... Increased CD177 + PMN in BD patients promoted senescence and senescence-associated secretory phenotype in vascular endothelial cells through secreting NETs enriched with H3.1, which potentially contributed to vascular damage in BD.
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POLYPHENOLIC PREPARATION FROM FRUITS USEFUL FOR NUTRITIONAL SUPPORT OF ALZHEIMER () - Mar 10, 2025 - Abstract #ADPD2025ADPD_1731; Increased CD177 + PMN in BD patients promoted senescence and senescence-associated secretory phenotype in vascular endothelial cells through secreting NETs enriched with H3.1, which potentially contributed to vascular damage in BD. A new polyphenolic preparation possessing strong anticholinesterase, anti- inflammatory and antioxidant activities was created for the nutritional support of Alzheimer
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PROTECTIVE ACTION OF PHYTOCHEMICALS IN PALMITATE-INDUCED BRAIN MITOCHONDRIAL DYSFUNCTION. () - Mar 10, 2025 - Abstract #ADPD2025ADPD_936; Interestingly, target-analysis with Quercetin performed in our lab has revealed mitochondrial proteins as potentialtargets. Further studies will reveal whether the two mitochondria enhancing phytochemicals act via different intracellular pathways.
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The Role of Senolytics in Reducing Senescence Induced by Cannabinoids and Nicotine in Prenatal Human Lung (Room 2014 (West Building, Level 2), Moscone Center) - Feb 24, 2025 - Abstract #ATS2025ATS_8339; Taken together, our results showed that the combinatorial exposure to CBD, THC, and nicotine increases senescence, DNA damage, and the senescence-associated secretory phenotypes (SASP) secretion. The use of senolytics (D+Q) may prove to be a promising therapeutic option, alleviating several of the negative effects induced by the different substances.
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Reactive Oxygen Species Promote Sarcoidosis Granuloma Formation Through Heme Oxygenase-1 and STAT3 (Area M, Hall F (North Building, Exhibition Level), Moscone Center; Poster Board # P1525) - Feb 24, 2025 - Abstract #ATS2025ATS_3995; The magnitude of the granulomatous responses was quantified based on computational MIPAR image analysis following pretreatment with a flavonoid antioxidant (quercetin), cell permeable superoxide dismutase mimetic (TEMPOL), HO-1 inhibitor (OB 24) or STAT3 inhibitor (Stattic), compared to prednisone...These findings are consistent with prior clinical studies indicating that quercetin treatment is associated with reduced systemic markers of oxidative stress and inflammation (PMID: 21324570) and elevation of HO-1 levels in the lungs of pulmonary sarcoidosis patients (PMID: 19453654). The mechanisms promoting oxidant stress and the clinical implications of antioxidants remain to be determined but mitochondrial oxidative stress is implicated by gene expression analysis.
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Senescence Is Elevated in Airway and Liver Cells in Alpha-1 Antitrypsin Deficiency and Is Tractable to Targeted Therapy (Room 2002/2004 (West Building, Level 2), Moscone Center; Poster Board # 605) - Feb 24, 2025 - Abstract #ATS2025ATS_2798; Accumulation of Z-AAT polymers within cells induces senescence that then likely promotes persistent inflammation. This study prompts further investigation into the utility of targeted therapies against senescence to mitigate inflammation and, hence, lung function decline and disease progression in AATD.
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Therapy Induced Senescence Is Associated with a Myeloid Gene Signature in Multiple Myeloma Plasma Cells () - Dec 7, 2024 - Abstract #ASH2024ASH_8868; In this case, treatment (with high dose antihistamines & Quercetin) and trigger avoidance improved symptoms. Current standard of care includes autologous stem cell transplant (ASCT) with high-dose melphalan (HDM) administered as a conditioning agent...HDM-5TGM1 cells were more sensitive to senolysis by dasatinib+quercetin (viability : HDM 54.9%
- |||||||||| Q-Force (quercetin) / Quercis Pharma, Temple University, pentylenetetrazole (BTD-001) / Balance Therap
The Effect of Senolytic Therapy in a Mouse Model of Post-traumatic Epilepsy (South Hall H - Level 1 - LACC) - Nov 26, 2024 - Abstract #AES2024AES_2507; Our study, in agreement with others, finds a robust seizure phenotype 4-6months after injury, which may be mediated by sex (1). While DQ does reduce SC burden and ameliorate PV interneuron loss in the PTE mouse mode, more work is needed to understand the mechanisms of epileptogenesis in PTE and the role SCs play therein.1.
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Pkd1 Mutation Modulates Cognitive Function via N-methyl-D-aspartate Receptor-Mediated Synaptic Transmission and Autophagy (Exhibit Hall, Convention Center) - Sep 23, 2024 - Abstract #KIDNEYWEEK2024KIDNEY_WEEK_2902; This study finds that Pkd1 mutation alters NMDAR and REST expression, along with impaired autophagy, leading to increased synaptic protein availability at synapses, thereby amplifying synaptic transmission and causing excitability. Consequently, Pkd1 mutation induces anxiety in an ADPKD animal model, resulting in mild cognitive dysfunction.
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Lipoic Acid Effects on Caco-2 Intestinal Epithelial Barrier Function (Exhibit Hall E) - Aug 20, 2024 - Abstract #ACG2024ACG_3702; This ect was however not accompanied by any change in the permeability of the non electrolyte, D-mannitol. This increase in TER may have been transduced by a 15-20% significant decrease in the levels of the tight junctional proteins, Claudin-2 and Claudin-3.
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Investigation of the use of Ora-Pro-n (Poster Area) - Aug 5, 2024 - Abstract #EADV2024EADV_4432; These results suggest that Pereskia aculeata Mill. is a promising natural antioxidant product and ex vivo studies must be developed to demonstrate its antioxidant activity and its ability to increase photoprotection, reducing the concentration of physical and chemical filters.
- |||||||||| Q-Force (quercetin) / Quercis Pharma, Temple University, Trikafta (elexacaftor/tezacaftor/ivacaftor) / Vertex
Targeting cellular senescence in the cystic fibrosis lung. (Theater A (Exhibit & Poster Hall)) - Jul 4, 2024 - Abstract #NACFC2024NACFC_584; Senolytic treatment can reduce senescence markers and restore mucociliary clearance, and infection with P. aeruginosa can further exacerbate senescence in CF. Therefore, this study proposes cell senescence as a pathomechanism in the CF lung and that senolytics are a potential novel therapy for all PwCF independent of their CFTR modulator eligibility.
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Journal: Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond. (Pubmed Central) - Jun 20, 2024 1B-UCB for water is comparable in accuracy to those with much more complex functional forms, despite having drastically fewer parameters. The parametrization protocol has been implemented as part of the Q-Force automated workflow and requires only a quantum mechanical Hessian calculation as reference data, hence allowing it to be easily extended to a variety of molecular systems beyond water, which we demonstrate on a selection of small molecules with different symmetries.
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Dasatinib and Quercetin Improves Cognition, Metabolism, and Adiposity in Female APPNL-F Mice (Exhibit (Pennsylvania Convention Center); In-Person) - Jun 19, 2024 - Abstract #AAIC2024AAIC_2713; Our findings indicate D+Q intervention acts in a sexually dimorphic manner that benefits female APP NL-F mice when administered before overt signs of cognitive decline. Considering women have a greater risk of dementia, identifying senotherapeutics appropriate for sex and disease stage is necessary for personalized AD treatment.
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Identification of senescent-like cells in airway organoids using single cell sequencing (PS-6; Poster board no. 8) - May 31, 2024 - Abstract #ERS2024ERS_2916; Quercetin antagonized doxorubicin-induced activity of senescence associated galactosidase. Further studies need to clarify to what extent such senescent cells are present in the airways of patients with chronic lung diseases and whether they affect the differentiation of the airway epithelium.
- |||||||||| fimepinostat (CUDC-907) / Curis, Q-Force (quercetin) / Quercis Pharma, Temple University
NOVEL THERAPEUTICS TO PREVENT RHEUMATOID ARTHRITIS DEVELOPMENT IN AT-RISK INDIVIDUALS, UNCOVERED BY IN SILICO DRUG REPURPOSING () - May 29, 2024 - Abstract #EULAR2024EULAR_3573; Application of two independent in silico drug repurposing strategies, uncovered novel compounds that have the potential to counteract the synovial gene signature associated with RA development in RA-risk individuals. These findings provide the support for further in vitro testing of these compounds and may guide future clinical trials aimed at halting disease development in RA-risk individuals.
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Enrollment open: polyphenols: Biological Effects of Quercetin in COPD Phase II (clinicaltrials.gov) - Apr 7, 2024 P2, N=30, Recruiting, This dataset is a rich resource available to academic and government researchers to fuel research and define optimal treatment modalities. Not yet recruiting --> Recruiting
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Journal: Quercetin improves epithelial regeneration from airway basal cells of COPD patients. (Pubmed Central) - Mar 16, 2024 P1/2 These drugs could be useful to reverse cellular senescence, chronic inflammation and aging comorbidities from PLWH. These results indicate that quercetin may improve airway epithelial regeneration by increasing the expression of genes involved in epithelial development/differentiation in COPD.
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EFFICACY EVALUATION AND DRUG TARGET STUDY OF COMPOUND BERBERINE HYDROCHLORIDE IN THE PREVENTION OF COLORECTAL ADENOMA RECURRENCE (Hall A, Poster Hall - Walter E. Washington Convention Center) - Mar 14, 2024 - Abstract #DDW2024DDW_2919; These results indicate that quercetin may improve airway epithelial regeneration by increasing the expression of genes involved in epithelial development/differentiation in COPD. This study identifies the targets and mechanisms of action for compound berberine hydrochloride, providing experimental evidence and a scientific basis for its potential in reducing colorectal adenoma recurrence.
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