Chemical, manufacturing, and control development timelines occupy a significant part of vaccine end-to-end development. In the on-going race for accelerating timelines, in silico process development constitutes a viable strategy that can be achieved through an artificial intelligence (AI)-driven or a mechanistically oriented approach. In this opinion, we focus on the mechanistic option and report on the modeling competencies required to achieve it. By inspecting the most frequent vaccine process units, we identify fluid mechanics, thermodynamics and transport phenomena, intracellular modeling, hybrid modeling and data science, and model-based design of experiments as the pillars for vaccine development. In addition, we craft a generic pathway for accommodating the modeling competencies into an in silico process development strategy.
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http://dx.doi.org/10.1016/j.tibtech.2021.02.004 | DOI Listing |
J Xenobiot
December 2024
Cancer Biology and Therapy Laboratory, School of Applied and Health Sciences, London South Bank University, London SE1 0AA, UK.
The vascular endothelial growth factor receptor 2 (VEGFR2) and the hepatocyte growth factor receptor (C-Met) are critical receptors for signaling pathways controlling crucial cellular processes such as cell growth, angiogenesis and tissue regeneration. However, dysregulation of these proteins has been reported in different diseases, particularly cancer, where these proteins promote tumour growth, invasiveness, metastasis and resistance to conventional therapies. The identification of dual inhibitors targeting both VEGFR-2 and c-Met has emerged as a strategic therapeutic approach to overcome the limitations and resistance mechanisms associated with single-target therapies in clinical settings.
View Article and Find Full Text PDFJ Xenobiot
December 2024
Pharmacy Department, CEU Cardenal Herrera University, CEU Universities C/Ramón y Cajal s/n, Alfara del Patriarca, 46115 Valencia, Spain.
In the field of computational chemistry, computer models are quickly and cheaply constructed to predict toxicology hazards and results, with no need for test material or animals as these computational predictions are often based on physicochemical properties of chemical structures. Multiple methodologies are employed to support in silico assessments based on machine learning (ML) and deep learning (DL). This review introduces the development of computational toxicology, focusing on ML and DL and emphasizing their importance in the field of toxicology.
View Article and Find Full Text PDFJ Funct Biomater
November 2024
Botany Department, Faculty of Science, Mansoura University, Mansoura 35516, Egypt.
Nanotechnological methods for creating multifunctional fabrics are attracting global interest. The incorporation of nanoparticles in the field of textiles enables the creation of multifunctional textiles exhibiting UV irradiation protection, antimicrobial properties, self-cleaning properties and photocatalytic. Nanomaterials-loaded textiles have many innovative applications in pharmaceuticals, sports, military the textile industry etc.
View Article and Find Full Text PDFJ Biomol Struct Dyn
December 2024
Department of Biochemistry, Abdul Wali Khan University Mardan, Mardan, Pakistan.
The NLRP3 (NOD-, LRR- and pyrin domain-containing protein 3) inflammasome is a well-known and frequently cited regulator of caspase-1 activation. It plays a significant role in several pathophysiological processes and is a major regulator of the innate immune response. A growing amount of scientific evidences for its aberrant activation in various chronic inflammatory diseases attracts a growing interest in the development of new NLRP3 inhibitors.
View Article and Find Full Text PDFIn Silico Pharmacol
December 2024
Agro-Technology and Rural Development Division, CSIR-North East Institute of Science and Technology, Jorhat, Assam India.
A network pharmacology approach was used to construct comprehensive pharmacological networks, elucidating the interactions between agarwood compounds and key biological targets associated with cancer pathways. We have employed a combination of network pharmacology, molecular docking and molecular dynamics to unravel agarwood plants' active components and potential mechanisms. Reported 23 molecules were collected from the agarwood plants and considered to identify molecular targets.
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