This paper develops a three-dimensional in silico hybrid model of cancer, which describes the multi-variate phenotypic behaviour of tumour and host cells. The model encompasses the role of cell migration and adhesion, the influence of the extracellular matrix, the effects of oxygen and nutrient availability, and the signalling triggered by chemical cues and growth factors. The proposed in silico hybrid modelling framework combines successfully the advantages of continuum-based and discrete methods, namely the finite element and agent-based method respectively. The framework is thus used to realistically model cancer mechano-biology in a multiscale fashion while maintaining the resolution power of each method in a computationally cost-effective manner. The model is tailored to simulate glioma progression, and is subsequently used to interrogate the balance between the host cells and small sized gliomas, while the go-or-grow phenotype characteristic in glioblastomas is also investigated. Also, cell-cell and cell-matrix interactions are examined with respect to their effect in (macroscopic) tumour growth, brain tissue perfusion and tumour necrosis. Finally, we use the in silico framework to assess differences between low-grade and high-grade glioma growth, demonstrating significant differences in the distribution of cancer as well as host cells, in accordance with reported experimental findings.
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http://dx.doi.org/10.1016/j.ymeth.2020.01.006 | DOI Listing |
Pharmaceutics
January 2025
Department of Pharmaceutics and Drug Delivery, School of Pharmacy, The University of Mississippi, Oxford, MS 38677, USA.
Self-emulsifying drug delivery systems (SEDDS) represent an innovative approach to improving the solubility and bioavailability of poorly water-soluble drugs, addressing significant challenges associated with oral drug delivery. This review highlights the advancements and applications of SEDDS, including their transition from liquid to solid forms, while addressing the formulation strategies, characterization techniques, and future prospects in pharmaceutical sciences. The review systematically analyzes existing studies on SEDDS, focusing on their classification into liquid and solid forms and their preparation methods, including spray drying, hot-melt extrusion, and adsorption onto carriers.
View Article and Find Full Text PDFMolecules
January 2025
Department of Manufacturing Pharmacy, College of Pharmacy and Research Institute for Drug Development, Pusan National University, Busan 46241, Republic of Korea.
Fifteen compounds (-) constructed on a hybrid structure combining a β-phenyl-α,β-unsaturated carbonyl template and a 2-aminothiazol-4(5)-one scaffold were designed and synthesized as potential novel anti-tyrosinase substances. Two compounds ( and ) showed more potent inhibition against mushroom tyrosinase than kojic acid, and the inhibitory activity of (IC value: 1.60 μM) was 11 times stronger than that of kojic acid.
View Article and Find Full Text PDFBiochem Biophys Res Commun
January 2025
Molecular Biophysics and Structural Biology (MBSB) Group, Department of Biochemistry, University of Johannesburg, Auckland Park Kingsway Campus, 2006, South Africa. Electronic address:
To address microbial infections and combat drug resistance, we designed, synthesized, and evaluated three novel s-triazine clubbed pharmacophores: 1-acetylpyrazoline (5a-e), 2-aminopyrimidine (6a-e), and 1,5-benzodiazepine (7a-e). These were derived from chalcone (4a-e), showing improved pharmacological profiles. The compounds underwent characterization by FTIR, NMR, and Mass Spectroscopy, and their antimicrobial activities, along with structure-activity relationships (SAR), were assessed using in silico and in vitro methods.
View Article and Find Full Text PDFNoncoding RNA
January 2025
Department of Medicine, Vanderbilt University Medical Centre, Nashville, TN 37232, USA.
Introduction: Hyperuricemia is characterized by increased uric acid (UA) in the body. The ability to block xanthine oxidase (XO) is a useful way to check how different bioactive molecules affect hyperuricemia. Previous reports showed the significant effect of corn against hyperuricemia disorder with its anti-XO activity.
View Article and Find Full Text PDFChem Biodivers
January 2025
Bezmialem Vakif University: Bezmialem Vakif Universitesi, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Vatan St., 34093, Istanbul, TURKEY.
In this study, a series of 16 arylidenehydrazide derivatives (7a-7p), hybridized with the natural product carvacrol, were successfully synthesized starting from anthranilic acid methyl ester. The cytotoxic effects of these compounds were examined against two different cell lines, A549 and BEAS-2B. Additionally, in silico studies were conducted to investigate the ligand-protein binding modes and their stabilities.
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