INNOSC Theranostics and Pharmacological Sciences最新文献

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Criteria for developing active cellular targeting miRNA oligonucleotide therapeutics with a peptide nucleic acid backbone: Combating cardiometabolic pandemics 开发以肽核酸为骨架的活性细胞靶向 miRNA 寡核苷酸疗法的标准:抗击心脏代谢大流行病
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-07-16 DOI: 10.36922/itps.3025
Marc Thibonnier
{"title":"Criteria for developing active cellular targeting miRNA oligonucleotide therapeutics with a peptide nucleic acid backbone: Combating cardiometabolic pandemics","authors":"Marc Thibonnier","doi":"10.36922/itps.3025","DOIUrl":"https://doi.org/10.36922/itps.3025","url":null,"abstract":"Oligonucleotide therapeutics (ONTs) represent a growing new class of therapeutic agents aimed at addressing chronic diseases that remain untreatable by small molecules and antibodies. Our goal was to establish a selection of several criteria to design and develop miRNA-based ONTs, focusing on improved chemistry, pharmacokinetics/pharmacodynamics (PK/PD) profiles, and safety characteristics to combat cardiometabolic pandemics. By leveraging our own experimental data obtained from experiments involving miR-22-3p antagomirs and a careful review of the literature, we established a set of seven criteria to optimize the design of miRNA ONTs. These criteria prioritize simplified drug synthesis, optimized PK/PD properties, and reduced potential toxicities. This proposed set of seven criteria represents a novel strategy for developing active cellular targeting miRNA ONTs for various therapeutic indications.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":" 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141831809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Transcriptomic signature of CD4-expressing T-cell abundance developed in healthy peripheral blood predicts strong anti-retroviral therapeutic response in HIV-1: A retrospective and proof-of-concept study 健康外周血中 CD4 表达 T 细胞丰度的转录组特征可预测 HIV-1 强烈的抗逆转录病毒治疗反应:一项回顾性和概念验证研究
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-07-12 DOI: 10.36922/itps.2761
Youdinghuan Chen
{"title":"Transcriptomic signature of CD4-expressing T-cell abundance developed in healthy peripheral blood predicts strong anti-retroviral therapeutic response in HIV-1: A retrospective and proof-of-concept study","authors":"Youdinghuan Chen","doi":"10.36922/itps.2761","DOIUrl":"https://doi.org/10.36922/itps.2761","url":null,"abstract":"CD4-expressing T-cells (CD4Ts) play a crucial role in maintaining the normal functioning of the mammalian immune system and overall systemic health. Diseased individuals, such as those infected with the human immunodeficiency virus type I (HIV-1), experience progressive and eventual depletion of CD4T leading to uncurable conditions and ultimate death if left untreated. Although much is known about the role of CD4T-mediated immunity, the understanding of CD4T-related transcriptomic patterns remains incomplete. This proof-of-concept study aims to identify a transcriptome-wide gene signature for CD4T abundance by Least Absolute Shrinkage and Selection Operator (LASSO) regression modeling in 340 healthy peripheral blood samples. The optimized LASSO model demonstrated computational robustness (tenfold average Pearson’s r = 0.89) and biological relevance evidenced by four significant Gene Ontology terms (all odds ratio [OR] ≥ 4.5 and false discovery rate ≤0.05). Subsequently, in an independent cohort with 24 HIV-1-infected men who received anti-retroviral therapies, there is a significant, positive association between the gene signature and a strong anti-retroviral response before (OR = 13.6, P < 0.05) and after adjusting for subject age, sex, and race (OR = 14.4, P < 0.05). Taken together, the gene expression pattern associated with CD4T abundance is predictable, generalizable, and biologically relevant, shedding new light on the importance of CD4T abundance.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":"209 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141834157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recommendations on the management and prevention of spinal cord injury in children following backbend dance 关于处理和预防儿童后弯舞蹈脊髓损伤的建议
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-07-11 DOI: 10.36922/itps.3460
Jamal Alshorman, Ruba Altahla, Xu Tao
{"title":"Recommendations on the management and prevention of spinal cord injury in children following backbend dance","authors":"Jamal Alshorman, Ruba Altahla, Xu Tao","doi":"10.36922/itps.3460","DOIUrl":"https://doi.org/10.36922/itps.3460","url":null,"abstract":"Spinal cord injury (SCI) is a kind of disease that indiscriminately affects all age groups, although the number of SCI cases in children is far lower than that in adults. In this paper, we discuss the appropriate diagnostic methods and prevention methods for SCI caused by repetitive hyperextension movement. Case study reports available in the published literature concerning SCI due to hyperextension movement, which were categorized using the American Spinal Injury Association (ASIA) grades, were gathered. Moreover, the age, gender, lesion length on magnetic resonance image (MRI), time of symptoms appearance, initial spinal cord atrophy region, neurological level of injury, and initial and final ASIA grades were analyzed. A total of 144 cases with SCI after backbend dance were included in our analysis, with some cases with an incubation period ranging between 15 min and 4 h showing no symptoms. Most of the collected cases were young girls of <11 years old. Early MRI showed that the pathological changes had extended toward cephalocaudal regions. In summation, the number of SCI cases, which are disabling for many children, is rapidly accumulating in China. Thus, SCI following repetitive hyperextension movements requires further research.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":"60 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141834650","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Medicinal plants as a source of natural remedies in the management of diabetes 药用植物作为治疗糖尿病的天然药物来源
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-07-10 DOI: 10.36922/itps.1885
Zingisia Sitobo, Liberty Tinotenda Navhaya, Xolani Henry Makhoba
{"title":"Medicinal plants as a source of natural remedies in the management of diabetes","authors":"Zingisia Sitobo, Liberty Tinotenda Navhaya, Xolani Henry Makhoba","doi":"10.36922/itps.1885","DOIUrl":"https://doi.org/10.36922/itps.1885","url":null,"abstract":"Diabetes is a severe chronic illness that has impacted thousands of individuals worldwide. It is caused by the body’s failure to produce insulin or insufficient production of insulin. While diabetes is not curable, it can be managed with injectable insulin, which decreases blood glucose levels. However, this treatment has several disadvantages that can affect a patient’s health, and it is often unaffordable for some individuals. Previous studies have suggested that phytochemicals can improve insulin sensitivity. Due to the presence of therapeutic phytochemicals in natural plants, medicinal plants emerge as potential candidates for treating diabetes. In addition, compared to conventional diabetes treatments, phytochemical treatment may be affordable for all diabetics and has fewer side effects. This review primarily focuses on the symptoms and treatment options for the four known types of diabetes: type 1 diabetes mellitus, type 2 diabetes mellitus, type 3c diabetes mellitus, and neonatal diabetes. The article reviews medicinal plants that have been used to treat diabetes effectively with minimum side effects, such as Momordica charantia L., Syzygium cumini (L.) Skeels, and Ocimum tenuiflorum L., among others. In addition, some newly approved drugs, such as tirzepatide, sergliflozin, saxagliptin, and liraglutide, recommended for treating patients suffering from various forms of diabetes, are discussed.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":"99 s1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141835667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Behavioral addictions beyond classic addictions and their future perspectives 经典成瘾之外的行为成瘾及其未来展望
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-07-04 DOI: 10.36922/itps.3558
Jo-Eun Jeong, Dai-Jin Kim
{"title":"Behavioral addictions beyond classic addictions and their future perspectives","authors":"Jo-Eun Jeong, Dai-Jin Kim","doi":"10.36922/itps.3558","DOIUrl":"https://doi.org/10.36922/itps.3558","url":null,"abstract":"<jats:p/>","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":" 26","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141677925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The potential therapeutic value of terpenes 萜烯的潜在治疗价值
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-06-07 DOI: 10.36922/itps.0332
Henry Lowe, Amza Ali, Blair Steele, Lorenzo Gordon, Justin Grant
{"title":"The potential therapeutic value of terpenes","authors":"Henry Lowe, Amza Ali, Blair Steele, Lorenzo Gordon, Justin Grant","doi":"10.36922/itps.0332","DOIUrl":"https://doi.org/10.36922/itps.0332","url":null,"abstract":"Terpenes form part of a huge and diverse class of naturally occurring and volatile secondary metabolites produced by many plants, fruits, animals, insects, and other organisms. They are the largest group of naturally occurring metabolites, with over 55,000 types of terpenes produced by plants alone, primarily as essential oils. In humans, they contain significant biological properties such as antifungal, antiviral, antimicrobial, anti-inflammatory, antiparasitic, antihyperglycemic, anti-cancer, and analgesic agents. In plants, terpenes also play significant roles in defensive mechanisms against herbivores and invasive plants, disease resistance, chemical signaling and communication between plants, protection against photo-oxidation, plant-environment mediation, thermo-protection, and the attraction of pollinators. In addition, terpenes are responsible for a plant’s scent, taste, flavor, and pigmentation, leading to their commercial use as fragrances and food dyes. Terpenes are also used in the production of synthetic polymers, natural rubbers (polyisoprene), organic solvents, varnishes, inks, adhesives, cleaning products, biofuels, pesticides, and food and drink products. For these reasons, terpenes have significant value in modern medicine, pharmacy, nutraceuticals, cosmetics, and other industries.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":" 46","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141375345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The effect of dapsone on skin flap survival depends on modulation of inflammatory response and VEGF expression 地塞米松对皮瓣存活的影响取决于对炎症反应和血管内皮生长因子表达的调节
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-04-16 DOI: 10.36922/itps.2241
Abolfazl Badripour, Anahita Najafi, Zahra Ebrahim Soltani, Alireza Hasanzadeh, M. Behzadi, Alireza Rahbar, Armaghan Ahangarishizary, Seyed Mohsen Ahmadi-Tafti, Mohammad Ashouri, Ahmadreza Dehpour
{"title":"The effect of dapsone on skin flap survival depends on modulation of inflammatory response and VEGF expression","authors":"Abolfazl Badripour, Anahita Najafi, Zahra Ebrahim Soltani, Alireza Hasanzadeh, M. Behzadi, Alireza Rahbar, Armaghan Ahangarishizary, Seyed Mohsen Ahmadi-Tafti, Mohammad Ashouri, Ahmadreza Dehpour","doi":"10.36922/itps.2241","DOIUrl":"https://doi.org/10.36922/itps.2241","url":null,"abstract":"The random-pattern skin flap is a common method used for reconstructing skin defects. However, flap ischemia necrosis remains a significant challenge in plastic surgery. Strategies aimed at reducing persistent inflammation and promoting blood supply through angiogenesis have been identified as crucial for improving flap survival. Dapsone, a chemotherapeutic agent known for its anti-inflammatory properties through multiple pathways, is of interest in this regard. This study aims to investigate the effect of dapsone on random-pattern flap survival in rats, along with its impact on inflammation and angiogenesis. The ischemia/reperfusion (I/R) injury rat models were created using a caudal-based dorsal skin flap with delayed I/R. Twenty-four male Sprague Dawley rats were divided into control, sham, and two treatment groups receiving dapsone at doses of 12.5 mg/kg/day and 5 mg/kg/day, respectively. On the 7th post-operative day, flap survival was evaluated. Neutrophil infiltration and ulceration were measured through microscopic examination, and interleukin (IL)-8 levels through enzyme-linked immunosorbent assay. Expression levels of vascular endothelial growth factor (VEGF) and tumor necrosis factor-alpha (TNF-α) were determined using an immunohistochemistry (IHC) array. The findings revealed an increased flap survival on day 7 post-operation following systemic administration of dapsone for 5 consecutive days. Dapsone at both dosages significantly reduced the ulcer thickness, neutrophil infiltration, and IL-8 levels. The IHC results revealed that VEGF expression was significantly higher in the treatment groups compared to the control group. Moreover, TNF-α expression was significantly lower in the treatment groups compared to the control group. In conclusion, we confirmed that treatment with dapsone promotes skin flap survival, and this effect aligned with a reduction in persistent inflammation and the enhancement of VEGF. Nonetheless, more studies are required to elucidate the precise anti-inflammatory mechanism of dapsone in I/R injuries.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":"28 19","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140696089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rational drug design from phosphatidylinositol 3-kinase-α inhibitors through molecular docking and 3D-QSAR methodologies for cancer immunotherapy 通过分子对接和 3D-QSAR 方法从磷脂酰肌醇 3- 激酶-α 抑制剂中合理设计药物,用于癌症免疫疗法
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-04-15 DOI: 10.36922/itps.2340
Kevin Tochukwu Dibia, Sandra Nneka Van-Dibia, Philomena Kanwulia Igbokwe
{"title":"Rational drug design from phosphatidylinositol 3-kinase-α inhibitors through molecular docking and 3D-QSAR methodologies for cancer immunotherapy","authors":"Kevin Tochukwu Dibia, Sandra Nneka Van-Dibia, Philomena Kanwulia Igbokwe","doi":"10.36922/itps.2340","DOIUrl":"https://doi.org/10.36922/itps.2340","url":null,"abstract":"Dysregulation or aberrant activation of the phosphatidylinositol 3-kinase (PI3K) signaling pathway is commonly observed in various cancers and is associated with tumor growth, metastasis, and resistance to therapy. Targeting PI3K-α with appropriate inhibitors can disrupt this pathway, hindering cancer progression, and potentially enhancing the immune system’s ability to recognize and eliminate cancer cells. In this study, we aimed to design a novel and potent inhibitor of PI3K-α for cancer immunotherapy using rational drug design techniques, including virtual screening, molecular docking, and 3D-QSAR. We obtained the human PI3K-α protein (6PYS) complexed with (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one (PJ5) from the RCSB Protein Data Bank. Virtual screening of ligands, integrated with predictive computational molecular docking and 3D-field-based-QSAR, was implemented using appropriate Schrödinger Maestro modules. Rational drug design was also carried out, and its clinical relevance was validated across several ADMET descriptors. Docking results suggested that a hybrid of sulfonamide and pyridine-based heterocyclic compounds, functionalized with potent moieties derived from alkaloids, exhibited adequate synergistic biological effects capable of enhancing sufficient biological activity against PI3K-α. A field-based 3D-QSAR model was built on four partial least squares factors, and five statistical metrics were employed to validate the model. The newly designed ligand from this approach, named 6’-amino-5’-(2-fluoro-1,3-oxazol-5-yl)-N-{[3-(hydroxymethyl)oxetan-3-yl]methyl}-3-methyl-[2,3’-bipyridine]-6-sulfonamide or T85, exhibited a predicted bioactivity (pIC50) of 8.25. The predicted ADMET properties of T85 fell reasonably within the range of recommended standards, especially adhering to Lipinski’s rule of five and Jorgensen’s rule of three. In conclusion, the results of this study offer significant insights into in silico drug design using a rational approach, which could expedite the discovery and development of new drug molecules.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":"334 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140703621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Navigating the complex landscape of cardiac metabolism in health and disease states 驾驭健康和疾病状态下心脏代谢的复杂局面
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-04-03 DOI: 10.36922/itps.2302
Pongpan Tanajak, Tipthida Pasachan
{"title":"Navigating the complex landscape of cardiac metabolism in health and disease states","authors":"Pongpan Tanajak, Tipthida Pasachan","doi":"10.36922/itps.2302","DOIUrl":"https://doi.org/10.36922/itps.2302","url":null,"abstract":"The intricate interplay between cardiovascular health and metabolic regulation forms a critical junction in understanding the complexities of heart-related conditions. Cardiometabolic regulation orchestrates a sophisticated network of factors governing energy utilization, substrate metabolism, and cellular processes within the cardiovascular system. Balancing these mechanisms is pivotal for optimal heart function, considering the substantial energy demands for both contractile and non-contractile activities. In a healthy heart, fatty acids (FAs) derived from FA β-oxidation contribute to approximately 70% of total energy production. However, emerging evidence sheds light on pathological changes in the heart that lead to profound metabolic alterations. These alterations involve a shift from predominant FA utilization to alternative substrates such as glucose and ketone bodies, accompanied by an increased reliance on FAs. This metabolic remodeling extends beyond substrate metabolism, encompassing changes in transporter expression, the activity of metabolic-related proteins, hormonal functions, and cardiac mitochondrial energetics. This comprehensive review article delves into the intricate web of cardiometabolic regulation, elucidating the multifaceted factors influencing cardiac metabolism across diverse states encompassing health, metabolic disorders, and heart diseases. Unraveling the molecular intricacies and interconnected pathways shaping cardiac metabolism in various physiological and pathological conditions provides critical insights into the adaptive mechanisms and dysregulations associated with heart-related conditions. Furthermore, the exploration of these regulatory mechanisms offers promising avenues for targeted therapeutic interventions and diagnostic strategies in cardiovascular medicine. Integrating multidisciplinary approaches and leveraging advanced technologies will facilitate a deeper understanding of cardiac metabolism, paving the way for innovative interventions to mitigate metabolic dysregulation and optimize cardiac health.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":"612 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140750070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluating the SARS-CoV-2 spike glycoprotein as a molecular target for therapeutic development 将 SARS-CoV-2 穗状糖蛋白作为治疗开发的分子靶点进行评估
INNOSC Theranostics and Pharmacological Sciences Pub Date : 2024-03-26 DOI: 10.36922/itps.1651
Brandon H. Adame-Velasco, Pablo Octavio-Aguilar, Luis H. Mendoza-Huizar, Liliana M. Aguilar-Castro
{"title":"Evaluating the SARS-CoV-2 spike glycoprotein as a molecular target for therapeutic development","authors":"Brandon H. Adame-Velasco, Pablo Octavio-Aguilar, Luis H. Mendoza-Huizar, Liliana M. Aguilar-Castro","doi":"10.36922/itps.1651","DOIUrl":"https://doi.org/10.36922/itps.1651","url":null,"abstract":"The SARS-CoV-2 virus gains entry into host cells by binding its spike glycoprotein (S-glycoprotein) to the angiotensin 2 receptor. This viral protein contains several conserved regions, such as the receptor binding domain region, making it an ideal target for treating COVID-19. Notably, the majority of existing vaccines elicit antigenic reaction by targeting this protein epitope. This study evaluated the binding affinities of 44 different drugs against the SARS-CoV-2 S-glycoprotein, considering their toxicity profiles and previous clinical studies at different testing stages. Our results revealed that maraviroc and estradiol benzoate exhibited high affinities (−7.7 and −7.6 kcal mol−1, respectively), while other ligands, such as indinavir and ritonavir, showed affinity at lower levels. Among the drugs with high affinity, toxicity levels ranged from harmful if swallowed (300 mg/kg < LD50 < 2000 mg/kg) to non-toxic (LD50 > 5000 mg/kg), with only three having undergone clinical testing, yielding promising or controversial results. Furthermore, emtricitabine and docosanol, previously explored as COVID-19 treatments, exhibited the lowest affinities (−4.7 and −3.9 kcal mol−1, respectively), with associated harmful effects if swallowed. These results provide essential information about drug interaction against the SARS-CoV-2 S-glycoprotein and potential treatment pathways for COVID-19.","PeriodicalId":13673,"journal":{"name":"INNOSC Theranostics and Pharmacological Sciences","volume":"101 41","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140379695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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