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Advanced AI and ML frameworks for transforming drug discovery and optimization: With innovative insights in polypharmacology, drug repurposing, combination therapy and nanomedicine.
Eur J Med Chem
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Department of Pharmaceutical Chemistry, Delhi Institute of Pharmaceutical Sciences and Research (DIPSAR), DPSRU, Pushp Vihar, New Delhi, 110017, India. Electronic address:
Artificial Intelligence (AI) and Machine Learning (ML) are transforming drug discovery by overcoming traditional challenges like high costs, time-consuming, and frequent failures. AI-driven approaches streamline key phases, including target identification, lead optimization, de novo drug design, and drug repurposing. Frameworks such as deep neural networks (DNNs), convolutional neural networks (CNNs), and deep reinforcement learning (DRL) models have shown promise in identifying drug targets, optimizing delivery systems, and accelerating drug repurposing.
View Article and Find Full Text PDFRevolutionary drug repositioning: the preventive and therapeutic potential of metformin and other antidiabetic drugs in age-related macular degeneration.
Front Pharmacol
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Kunshan Hospital of Traditional Chinese Medicine, Suzhou, Jiangsu, China.
Age-related macular degeneration (AMD) is a leading cause of blindness among the elderly worldwide. Anti-vascular endothelial growth factor (anti-VEGF) injections remain the first-line therapy for AMD. However, their high cost and the need for frequent administration pose challenges to long-term adherence, highlighting the need for accessible and cost-effective preventive strategies.
View Article and Find Full Text PDFIn-depth feasibility study on conservative surgery, perioperative high-dose-rate brachytherapy, and external beam radiation therapy, with a focus on interstitial brachytherapy for soft tissue sarcomas: Insights from a single-institute experience.
J Contemp Brachytherapy
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Department of Radiotherapy, Indira Gandhi Medical College, Shimla, Himachal Pradesh, India.
Purpose: Soft tissue sarcomas (STS) due to their aggressive nature, pose challenges in achieving optimal local control (LC) rates following surgery. Brachytherapy offers precise delivery of high radiation doses to target tissues, potentially enhancing LC rates. This feasibility study explored the efficacy of perioperative high-dose-rate brachytherapy (PHDRB) and external beam radiation therapy (EBRT) in improving LC rates for STS, with a particular focus on interstitial brachytherapy and dose escalation strategies for high-risk patient sub-groups.
View Article and Find Full Text PDFO Cleavage at a Preorganized Triiron Cluster.
J Am Chem Soc
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Department of Chemistry, University of California Berkeley, Berkeley, California 94720, United States.
In Nature, the four-electron reduction of O is catalyzed at preorganized multimetallic active sites. These complex active sites often feature low-coordinate, redox-active metal centers precisely positioned to facilitate rapid O activation processes that obviate the generation of toxic, partially reduced oxygen species. Very few biomimetic constructs simultaneously recapitulate the complexity and reactivity of these biological cofactors.
View Article and Find Full Text PDFEffects of typical plant growth regulator chlormequat chloride on alkaloidal compounds in Corydalis yanhusuo and molecular mechanisms.
Ecotoxicol Environ Saf
December 2024
Tongren Hospital, Shanghai Jiao Tong University School of Medicine, 1111 Xianxia Road, Changning District, Shanghai 200336, China; Hongqiao International Institute of Medicine, Tongren Hospital, Shanghai Jiao Tong University School of Medicine, 720 Xianxia Road, Changning District, Shanghai 200336, China. Electronic address:
The effects of chlormequat chloride, a typical plant growth regulator, on the medicinal herb Corydalis yanhusuo were investigated. A standardized field experiment was conducted to investigate the molecular mechanisms and variations in active compounds resulting from chlormequat chloride treatment. Samples of C.
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