Drug designing and synthesis of novel diphenyl 1,3,4 oxadiazoles: Multi-targeted therapeutics for the treatment of malassezia-induced dandruff
January 2025
This article explores the potential of novel Diphenyl 1,3,4-oxadiazole as an anti-dandruff agent against Malassezia species. Mono-, di-, and triglycerides generated from human skin sebum are broken...
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Simulation, 3D-QSAR, molecular docking and pharmacophore mapping studies on indole derivatives as aromatase inhibitors
January 2025
Aromatase inhibition is a proven strategy for the treatment of ER+ breast cancer, which accounts for more than 70 % of cases of breast cancer. Indole-based aromatase inhibitors have changed the dynamics...
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Exploration of the mechanism of quercetin against GDM based on network pharmacology and molecular docking
January 2025
Gestational diabetes mellitus (GDM) is among the most common complications in pregnancy, endangering both the mother and the fetus. Quercetin demonstrated anti-hyperglycemic effects. Our research aimed...
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Computational and experimental evaluation of a dual COX inhibitor: Insights from DFT, molecular simulations, and in-vitro validation
February 2025
Inflammation, a fundamental aspect of numerous chronic disorders, is meticulously regulated by the cyclooxygenase enzymes COX-1 and COX-2, which are essential targets for anti-inflammatory treatments....
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Advancements in minimally invasive transdermal drug delivery systems
Available online 23 May 2025
Minimally invasive drug delivery systems (MIDDS) have revolutionized pharmacological therapies by offering substitute techniques that improve therapeutic accuracy and efficacy while reducing pain, discomfort,...
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Mechanism of Yangxuetongmai Decoction in treating essential hypotension: A network pharmacology, Mendelian randomization and molecular docking strategy analysis
January 2025
To investigate the mechanisms of Yangxuetongmai Decoction in treating essential hypotension using network pharmacology, Mendelian randomization, and molecular docking strategy analysis....
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An update on the role of inflammation in insulin resistance and islet β cell failure- A crosstalk between immune cells, adipose tissue, cytokines, and oxidative stress
Available online 20 May 2025
One of the characteristics of type 2 diabetes mellitus (T2DM) is the growing malfunctioning of β-cells and the presence of insulin resistance. The recent literature on this aspect is reviewed in this...
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Exploring the mechanism of Grifolin in inhibiting the malignant progression of colon cancer cells mediated by the PDGFRB/PI3K/AKT signaling pathway based on bioinformatics analysis and network pharmacology
February 2025
Colon cancer is one of the most common malignant tumors worldwide, which seriously threatens human life and health. Grifolin is a small molecule compound that has been shown to inhibit the malignant...
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The search for the holy grail: In silico design and analysis of a non-sedative third generation, cetirizine-derived H1R anti-histamine with reduced hERG toxicity
February 2025
Second-generation antihistamines, such as cetirizine, are widely used to treat allergic conditions due to their reduced sedation compared to first-generation drugs. However, cetirizine can still cause...
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AI-driven in silico discovery, design, and evaluation of novel antiviral candidates targeting Marburg virus nucleoprotein for advanced therapeutic development
Available online 16 May 2025
Marburg virus disease (MVD) is a highly virulent hemorrhagic fever caused by the Marburg virus (MARV), with case fatality rates reaching up to 90 %. Currently, no FDA-approved antiviral drugs exist...
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Chromium chelated carrageenan: An investigation of physicochemical properties, toxicity, and antimicrobial potential through a computational and experimental approach
January 2025
Carrageenan (car-) was extracted from Eucheuma isoforme and chelated with chromium ions (Cr³⁺) to evaluate its physicochemical properties, antimicrobial potential, and toxicity through both experimental...
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Exploring the mechanism of action of tolvaptan in the treatment of cor pulmonale pulmonary hypertension using network pharmacology and animal-based experiments
January 2025
Cor pulmonale is a heart disease caused primarily by pulmonary hypertension (PH) due to vascular lesions of the broncho-pulmonary tissue or pulmonary arteries. PH is a central link and prerequisite...
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Synthesis, computational studies of new thymol derived chalcones and their benzotriazoles as antimicrobial agents
Available online 14 May 2025
The ineffectiveness of antimicrobial agents, efforts have been made to synthesize new thymol derived chalcones to treat microbial infections effectively....
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Thymoquinone suppresses cell growth and induces ferroptosis in renal cell carcinoma by reducing SERPINH1 expression
February 2025
Thymoquinone (TQ) plays an important role in regulating cell behaviors of renal cell carcinoma (RCC). Ferroptosis is an iron-dependent cell death involved in cancer repression. Herein, the effect of...
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A comprehensive in-silico approach (pharmacophoric QSAR and docking-based comparative intermolecular analysis) led to identifying new PIM2 kinase inhibitors for treating resistant lymphomas
February 2025
Proviral integration sites of Moloney kinase 2 (PIM2) have emerged as a key target for developing treatments against resistant lymphomas....
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Effect and safety of modified-release insulin-loaded liposome prototypes on glycemia in experimental models of type 1 diabetes mellitus
February 2025
Diabetes mellitus (DM) is a chronic metabolic disorder characterized by abnormal elevation of blood glucose and alterations in insulin release, insulin action, or both....
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Curcumin-pyrazole a molecular hybrids as potential androgen receptor inhibitors for prostate cancer treatment through molecular docking, ADMET and cytotoxicity prediction, pharmacophore modeling, MDS, and DFT approaches
Available online 27 May 2025
Prostate cancer is a significant cause of cancer-related mortality in men globally. The androgen receptor is a crucial target for drug development. This study investigates curcumin-pyrazole hybrids,...
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Glucosamine hinders IL-1β-induced CHON-001 cell injury and inflammation by inhibiting YY1-mediated TLR8
January 2025
Knee osteoarthritis (KOA) is threatening the health of humans. The glucosamine (GLC) has the potential to treat moderate osteoarthritis, and toll-like receptor (TLR) plays an important role in cartilage...
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Epigallocatechin gallate impels osteogenic differentiation of human BMSCs by targeting the METTL3/SATB2/Wnt/β-catenin axis
Available online 17 May 2025
Bone marrow mesenchymal stem cells (BMSCs) are pluripotent cell, and its osteogenic differentiation disorder can lead to osteoporosis and seriously affect the quality of life. Epigallocatechin gallate...
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Puerarin alleviates spinal cord injury by mediating the proliferation and activation of NG2 glial cells
February 2025
Spinal cord injury (SCI) leads to significant brain alterations, the vital factors affecting functional recovery. Accumulating evidence demonstrated the neuroprotective effect of Puerarin (Pur), a natural...
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Development and evaluation of optimized molecularly imprinted polymer (MIP) for targeted drug delivery of 5-Fluorouracil
Available online 27 May 2025
Our research described in this paper focuses on the development and evaluation of molecularly imprinted polymer (MIP) for targeted drug delivery of 5-Fluorouracil (5-FU)....
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Tirofiban plus aspirin in perforating artery cerebral infarction beyond time window: Effects on coagulation and clinical effect
Available online 17 May 2025
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