reproducible-computational-workflow-for-drug-discovery-to-standardize

Reproducible Computational Workflow for Drug Discovery to Standardize Network Pharmacology and Molecular Docking Analyses

Network pharmacology and molecular docking are widely applied in drug discovery, yet fragmented workflows and inconsistent operations frequently undermine ...

Beijing University of Chinese Medicine

In the process of pharmacology education, practical teaching is an important complement to theoretical teaching. These activities include the use of experimental animals to obtain certain pharmacological parameters or to help students understand certain classical concepts. However, the growing interest in laboratory animal welfare, the rapid development of pharmacology research and the challenges of cultivating innovative pharmacy talent create a need for innovative and flexible in vitro experiments for teaching purposes. Here, we report the application of positron emission tomography (PET) imaging of  F-labeled fibroblast activation protein inhibitor ( F-FAPi) to practical pharmacology teaching, enabling dynamic visualization of the distribution and excretion process of FAPi in mice. Students can quantitatively analyze the distribution of FAPi in various tissues and organs without sacrificing the mice. Furthermore, the newly implemented method resulted in highly reproducible results and was generally appreciated by the students. Additionally, the application of PET imaging in pharmacokinetic teaching can not only greatly reduce the use of experimental animals but also need not sacrificing animals. Of note is that dynamic scanning data from this project can be used for online practical teaching during COVID-19 pandemic.

PET imaging to assess fibroblast activation protein inhibitor biodistribution: A training program adapted to pharmacology education.

Fowl adenovirus serotype 11 (FAdV-11) is one of the primary causative agents of inclusion body hepatitis (IBH), which causes substantial economic losses in the world poultry industry. In this study, we characterized the genome of the fowl adenovirus serotype 11 (FAdV-11) isolate FJSW/2021. The full genome of FJSW/2021 was 44, 154 base pairs (bp) in length and had a similar organization to that of previously reported FAdV-11 isolates. Notably, compared with those of other reported FAdV-11 strains, the preterminal protein (pTP) of FAdV-11 FJSW/2021 has six amino acid (aa) insertions (S-L-R-I-I-C) between 470 and 475 and one aa mutation of L476F; moreover, the tandem repeat (TR) regions of TR1 and TR2 were 33 bp (1 repeat) and 1,080 bp (8 repeats) shorter than those of the Canadian nonpathogenic isolate ON NP2, respectively. The pathogenicity of FJSW/2021 was studied in 10-day-old specific pathogen-free chicken embryos following allantoic cavity inoculation and in 1-day-old, 1-wk-old and 2-wk-old SPF chickens following intramuscular inoculation with 10 TCID of the virus. The results showed that FJSW/2021 can induce typical severe IBH in chicks less than 2 wk old. These findings highlighted the genetic differences between the pathogenic and non-pathogenic FAdV-11 isolates. The data will provide guidance for identifying the virulence factors of FAdV-11 strains. The animal challenge model developed in our study will allow precise evaluation of the efficacy of potential FAdV-11 vaccine candidates.

Genomic characterization and pathogenicity of a novel fowl adenovirus serotype 11 isolated from chickens with inclusion body hepatitis in China.

Robot-assisted surgery has evolved into a crucial treatment for prostate cancer (PCa). However, from its appearance to today, brain-computer interface, virtual reality, and metaverse have revolutionized the field of robot-assisted surgery for PCa, presenting both opportunities and challenges. Especially in the context of contemporary big data and precision medicine, facing the heterogeneity of PCa and the complexity of clinical problems, it still needs to be continuously upgraded and improved. Keeping this in mind, this article summarized the 5 stages of the historical development of robot-assisted surgery for PCa, encompassing the stages of emergence, promotion, development, maturity, and intelligence. Initially, safety concerns were paramount, but subsequent research and engineering advancements have focused on enhancing device efficacy, surgical technology, and achieving precise multi modal treatment. The dominance of da Vinci robot-assisted surgical system has seen this evolution intimately tied to its successive versions. In the future, robot-assisted surgery for PCa will move towards intelligence, promising improved patient outcomes and personalized therapy, alongside formidable challenges. To guide future development, we propose 10 significant prospects spanning clinical, research, engineering, materials, social, and economic domains, envisioning a future era of artificial intelligence in the surgical treatment of PCa.

Intelligent medicine in focus: the 5 stages of evolution in robot-assisted surgery for prostate cancer in the past 20 years and future implications.

As a classical regulating formula, Guominkang (GMK) has been extensively employed in clinical practice to treat the allergic asthma (AA) and alleviate allergy symptoms, however, the underlying mechanism remains elusive. The aim of this study was to explored the mechanism of action through which GMK combats AA.

Bioinformatics and Network Pharmacology Identify the Therapeutic Role of Guominkang in Allergic Asthma by Inhibiting PI3K/Akt Signaling.

Atopic dermatitis (ad) is a chronic inflammatory skin disease, with recent studies indicating that immune cells, such as monocytes and inflammatory cytokines, play a crucial role. By retrieving datasets from public databases and analysing immune cell infiltration in lesional skin using CIBERSORT, we found that monocytes and M2 macrophages were significantly upregulated in atopic dermatitis. Differentially expressed gene (DEG) functional enrichment analysis revealed that cytokine-cytokine receptor interaction was the most significantly enriched pathway. Further analysis of cytokines and their receptors, along with their correlation with infiltrating immune cells, identified IL36G-expressing monocytes as a key target in atopic dermatitis. We compared immune cell infiltration and cytokine-related targets in similar inflammatory skin diseases, such as psoriasis and urticaria, to evaluate similarities and differences among these three skin conditions. The analysis revealed that IL36G-expressing monocytes were also highly expressed in psoriasis but did not play a pivotal role in urticaria. Finally, we used molecular docking to predict and validate drugs targeting IL36G. Our study highlights IL36G-expressing monocytes as a common key target in atopic dermatitis and psoriasis, offering novel insights and therapeutic strategies for these related diseases.

Monocytes Expressing IL-36G Play a Crucial Role in Atopic Dermatitis.

Allergic asthma is an inflammatory disease of the airways that causes great distress to the patient's normal life. Astragalus Polysaccharide (APS) is the main active ingredient in the traditional Chinese medicine Astragalus mongholicus Bunge, which has the effect of regulating immune function.

Exploring the Efficacy and Mechanism of Astragalus Polysaccharide in Treating Allergic Asthma through Network Pharmacology, Bioinformatics, and Experimental Verification.

The global aged population is expected to reach 2.1 billion by 2050 and ∼40% of them will live in rural areas of low- and middle-income countries (LMICs). This systematic review aims to synthesize the qualitative literature on rural older adults' experiences of health-seeking in LMICs as well as explore the factors that influence their experiences during their health-seeking journeys. We searched Embase, MEDLINE, PsycINFO, and CINAHL to identify studies published from 1 January 2002 to 31 December 2024 (PROSPERO registration ID: Blinded For Review). We used a thematic synthesis approach to analyse included studies. Among the 19 studies with 28 articles and 484 participants included, 16 were rated as high quality, 9 as moderate quality, and 3 as weak quality. We identified four primary analytic domains associated with their experiences in health-seeking journeys: (i) individual-depicting the inner world of rural older adults; (ii) interpersonal-navigating the rural social network; (iii) organizational-navigating the rural health care systems, and; (iv) community and macrosystems-economy, society, and public policy in rural areas. Rural older adults in LMICs have experienced unique and multi-level challenges in seeking care. To overcome these challenges, rural older adults demonstrated resilience and creativity (e.g. utilizing informal institutions), to navigate their health-seeking journey. Future research should aim to better understand the resilience and agency in local older adults' health-seeking experiences and provide constructive solutions to overcome identified barriers to care.

Older adults' experiences of health seeking in rural areas in low- and middle-income countries: a systematic review of qualitative studies.

This review elucidates the pivotal role of alveolar type II epithelial cells (AT2) as key adult stem cells in lung homeostasis maintenance and post-injury repair, with molecular regulatory mechanisms. We synthesize current knowledge on AT2 self-renewal and differentiation into alveolar type I epithelial cells (AT1), and how their dysfunction drives refractory lung diseases such as idiopathic pulmonary fibrosis and chronic obstructive pulmonary disease. By evaluating findings from lineage tracing, single-cell transcriptomics, and three-dimensional organoid culture, this article outlines the cellular atlas of alveolar regeneration. This atlas encompasses not only AT2 cells and alveolar epithelial progenitors, but also auxiliary progenitor sources such as bronchioalveolar stem cells and lineage-negative epithelial progenitors. Notably, the review highlights the transitional plasticity stage—alveolar differentiation intermediate states—during AT2-to-AT1 differentiation. Mechanistically, the review delves into the intricate signaling networks governing AT2 cell fate, including key pathways such as Wnt/β-catenin, Hippo-YAP, Notch, and BMP. Crucially, it emphasizes that AT2 cell regenerative capacity relies on a multilayered quality control system involving epigenetic regulation, metabolic reprogramming, organelle homeostasis, and telomere maintenance. Furthermore, mesenchymal and immune cells within the alveolar stem cell niche engage in precise paracrine crosstalk with AT2 cells to collectively orchestrate regeneration. Finally, this review bridges fundamental biological discoveries with clinical prospects, illustrating how AT2 cells may serve as biomarkers for disease diagnosis, vehicles for gene-targeted therapy, and sources for cell replacement therapy. It outlooks novel treatments by modulating AT2 stem cell function—including small-molecule drugs, gene-editing nanoplatforms, and stem cell transplantation—heralding a transformative era in pulmonary regenerative medicine.

Article	Year
PET imaging to assess fibroblast activation protein inhibitor biodistribution: A training program adapted to pharmacology education. Pharmacology research & perspectives\| PubMed ID: 35950835	2022
Genomic characterization and pathogenicity of a novel fowl adenovirus serotype 11 isolated from chickens with inclusion body hepatitis in China. Poultry science\| PubMed ID: 38537408	2024
Intelligent medicine in focus: the 5 stages of evolution in robot-assisted surgery for prostate cancer in the past 20 years and future implications. Military Medical Research\| PubMed ID: 39164787	2024
Bioinformatics and Network Pharmacology Identify the Therapeutic Role of Guominkang in Allergic Asthma by Inhibiting PI3K/Akt Signaling. Journal of inflammation research\| PubMed ID: 40026302	2025
Monocytes Expressing IL-36G Play a Crucial Role in Atopic Dermatitis. Journal of cellular and molecular medicine\| PubMed ID: 40159643	2025
Exploring the Efficacy and Mechanism of Astragalus Polysaccharide in Treating Allergic Asthma through Network Pharmacology, Bioinformatics, and Experimental Verification. Combinatorial chemistry & high throughput screening\| PubMed ID: 40304344	2025
Older adults' experiences of health seeking in rural areas in low- and middle-income countries: a systematic review of qualitative studies. Health policy and planning\| PubMed ID: 41147695	2026
Unlocking Alveolar Regeneration: AT2 Stem Cells, Signaling Networks, and Therapeutic Frontiers. Stem cell reviews and reports\| PubMed ID: 41712129	2026

Yihang Zhang

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