The persistent pandemic of coronavirus disease 2019 (COVID-19), the discovery of gastrointestinal transmission routes and the possible susceptibility of cancer patients to COVID-19 have forced us to search for effective pathways against stomach adenocarcinoma (STAD)/COVID-19. Vitamin D3 (VD3) is a steroid hormone with antiviral, anti-inflammatory and immunomodulatory properties. This study aimed to evaluate the possible functional role and potential mechanisms of action of VD3 as an anti-COVID-19 and anti- STAD. Clinicopathological analysis, enrichment analysis and protein interaction analysis using bioinformatics and network pharmacology methods. Validate the binding activity of VD3 to core pharmacological targets and viral crystal structures using molecular docking. We revealed the clinical characteristics of STAD/COVID-19 patients. We also demonstrated that VD3 may be anti- STAD/COVID-19 through antiviral, anti-inflammatory, and immunomodulatory pathways. Molecular docking results showed that VD3 binds well to the relevant targets of COVID-19, including the spike RBD/ACE2 complex and main protease (Mpro, also known as 3CLpro). We also identified five core pharmacological targets of VD3 in anti-STAD/COVID-19 and validated the binding activity of VD3 to PAI1 by molecular docking. This study reveals for the first time that VD3 may act on disease target gene through inflammatory and viral related signaling pathways and biological functions for the therapy of STAD/COVID-19. This may provide a new idea for the use of VD3 in the treatment of STAD/COVID-19.
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http://dx.doi.org/10.3389/fphar.2022.874637 | DOI Listing |
Front Chem
December 2024
African Society for Bioinformatics and Computational Biology, Cape Town, South Africa.
Introduction: Dengue Fever continues to pose a global threat due to the widespread distribution of its vector mosquitoes, and . While the WHO-approved vaccine, Dengvaxia, and antiviral treatments like Balapiravir and Celgosivir are available, challenges such as drug resistance, reduced efficacy, and high treatment costs persist. This study aims to identify novel potential inhibitors of the Dengue virus (DENV) using an integrative drug discovery approach encompassing machine learning and molecular docking techniques.
View Article and Find Full Text PDFFront Pharmacol
December 2024
Dermatology Department, Shanghai Zhongye Hospital, Shanghai, China.
Background: By far, one of the best treatments for myocardial ischemia is reperfusion therapy. The primary liposoluble component of Danshen, a traditional Chinese herbal remedy, Tanshinone ⅡA, has been shown to have cardiac healing properties. The purpose of this work is to investigate the processes by which Tanshinone ⅡA influences myocardial ischemia-reperfusion injury (MIRI) in the H9C2 cardiac myoblast cell line, as well as the association between Tanshinone ⅡA and MIRI.
View Article and Find Full Text PDFCNS Neurosci Ther
January 2025
Computational Biology Center, Tianjin Anding Hospital, Nankai University Affiliated Tianjin Anding Hospital, Tianjin Mental Health Center of Tianjin Medical University, Tianjin, China.
Background: Clozapine exhibits significant therapeutic efficacy in schizophrenia, especially treatment-resistant schizophrenia. However, clozapine can cause agranulocytosis, a fatal adverse effect, and the aim of this study is to explore this mechanism based on network pharmacology and molecular docking.
Method: Six and two databases were used to identify targets associated with clozapine and agranulocytosis, respectively.
Chem Biodivers
January 2025
Jilin Agricultural University, College of Chinese Medicinal Materials, 2888 Xincheng Street, Changchun, CHINA.
Alzheimer's disease (AD) is a prevalent neurodegenerative disorder characterized by memory decline and cognitive impairments. The clinical treatments for AD have numerous adverse effects, hence the exploration of natural products for AD therapy is of significant importance. Protocatechuic acid (PA), a natural phenolic acid, has been shown to possess various pharmacological activities, including anti-inflammatory, antioxidant, and antitumor effects.
View Article and Find Full Text PDFMol Ecol Resour
January 2025
State Key Laboratory of Green Pesticide, College of Plant Protection, South China Agricultural University, Guangzhou, China.
Insects, the most numerous and diverse group of animal species on Earth, have important interactions with humans through providing resources, transmitting diseases and damaging agricultural cultivars. Cytochrome P450 monooxygenases (P450s) are one of the most important protein families in insects implicated in the endogenous metabolism and detoxification of xenobiotics, including allelochemicals, insecticides and environmental pollutants. To better understand the evolution and function of insect P450s and support the development and application of insecticides for pest control, an integrated bioinformatics platform is highly desirable.
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