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| http://dx.doi.org/10.5021/ad.2018.30.2.253 | DOI Listing |
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Computer-Aided Retrosynthesis for Greener and Optimal Total Synthesis of a Helicase-Primase Inhibitor Active Pharmaceutical Ingredient.
JACS Au
November 2024
Department of Chemical Engineering, Loughborough University, Loughborough LE11 3TU, U.K.
This study leverages and upgrades the capabilities of computer-aided retrosynthesis (CAR) in the systematic development of greener and more efficient total synthetic routes for the active pharmaceutical ingredient (API) IM-204, a helicase-primase inhibitor that demonstrated enhanced efficacy against Herpes simplex virus (HSV) infections. Using various CAR tools, several total synthetic routes were uncovered, evaluated, and experimentally validated, with the goal to maximize selectivity and yield and minimize the environmental impact. The CAR tools revealed several synthetic options under different constraints, which can overperform the patented synthetic route used as a reference.
View Article and Find Full Text PDFIdentification of potent HSV antivirals using 3D bioprinted human skin equivalents.
bioRxiv
December 2024
Department of Laboratory Medicine and Pathology, University of Washington; Seattle, WA 98195, USA.
Herpes simplex virus (HSV) infection has worldwide public health concerns and lifelong medical impacts. The standard therapy, acyclovir, has limited efficacy in preventing HSV subclinical virus shedding, and drug resistance occurs in immunocompromised patients, highlighting the need for novel therapeutics. HSV infection manifests in the skin epidermal layer, but current drug discovery utilizes Vero cells and fibroblasts monolayer cultures, capturing neither relevance nor tissue environment.
View Article and Find Full Text PDFComprehensive bioinformatics analysis of metabolism‑related microRNAs in high myopia in young and old adults with age‑related cataracts.
Mol Med Rep
February 2025
The First Affiliated Hospital of Chongqing Medical University, Chongqing Key Laboratory of Prevention and Treatment on Major Blinding Diseases, Chongqing Eye Institute, Chongqing Branch (Municipality Division) of National Clinical Research Centre for Ocular Diseases, Chongqing 400016, P.R. China.
High myopia and age‑related cataracts are prevalent ocular disorders that compromise visual acuity. The molecular mechanisms underlying these conditions remain largely unclear. Here, microRNA (miRNA or miR) sequencing was performed on aqueous humor samples obtained from individuals with age‑related cataracts and high myopia (AH, n=9), young patients with high myopia (YH, n=9) and a control group of elderly patients with age‑related cataracts, matched in terms of sex and age (AN, n=9).
View Article and Find Full Text PDFSingle-cell immune profiling and validation of PBMCs in the onset of and recovery from herpes zoster.
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Department of Anesthesia and Pain Medicine, Affiliated Hospital of Jiaxing University, Jiaxing, 314000, China.
To gain deeper insights into pathogenesis of herpes zoster, the peripheral blood mononuclear cells (PBMCs) from male patients mostly were subjected to single-cell RNA-seq (scRNA-seq) and ATAC-seq analysis. Here we show a detailed immune cell profile in the onset of and recovery from herpes zoster, revealing proportion alterations of the subpopulations, which were validated by flow cytometric analysis and comparison of blood routine data. The integrative analysis of the transcriptomes and epigenomes provided a comprehensive description and validation of the key changes in peripheral blood.
View Article and Find Full Text PDFA Nomogram Model for Predicting Postherpetic Neuralgia in Patients with Herpes Zoster: A Prospective Study.
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November 2024
Department of Pain Medicine, China-Japan Friendship Hospital, Beijing, People's Republic of China.
Article Synopsis
- The study focused on developing a predictive model for postherpetic neuralgia (PHN) in patients with herpes zoster (HZ) due to the lack of existing practical models.
- It involved 174 patients at a Pain Management department in Beijing, identifying risk factors like age, gender, pain severity, and rash size through a 3-month follow-up.
- The final model showed high accuracy in predicting PHN, with a ROC curve area of 0.81, demonstrating effectiveness in estimating risk based on identified predictors.
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