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JOURNAL ARTICLE
Emel Başak Gencer Akçok, Hüseyin Güner, İsmail Akçok
There are many genes that produce proteins related to diseases and these proteins can be targeted with drugs as a potential therapeutic approach. Recent advancement in drug discovery techniques have created new opportunities for treating variety of diseases by targeting disease-related proteins. Structure-based drug discovery is a faster and more cost-effective approach than traditional methods. SHP2 phosphatase, encoded by the PTPN11 gene, has been the focus of much attention due to its involvement in many types of diseases...
May 13, 2024: Molecular Diversity
#22
JOURNAL ARTICLE
Mamoon Habib, Panagiotis Nikolaos Lalagkas, Rachel D Melamed
MOTIVATION: Medications can have unexpected effects on disease, including not only harmful drug side effects, but also beneficial drug repurposing. These effects on disease may result from hidden influences of drugs on disease gene networks. Then, discovering how biological effects of drugs relate to disease biology can both provide insight into the mechanism of latent drug effects, and can help predict new effects. RESULTS: Here, we develop Draphnet, a model that integrates molecular data on 429 drugs and gene associations of nearly 200 common phenotypes to learn a network that explains drug effects on disease in terms of these molecular signals...
2024: Bioinform Adv
#23
JOURNAL ARTICLE
Mohamed Abbas, Abrar Rassam, Rehab Abunora, Fatima Karamshahi, Maha Abouseada
The emergence of Artificial Intelligence (AI) in drug discovery marks a pivotal shift in pharmaceutical research, blending sophisticated computational techniques with conventional scientific exploration to break through enduring obstacles. This review paper elucidates the multifaceted applications of AI across various stages of drug development, highlighting significant advancements and methodologies. It delves into AI's instrumental role in drug design, polypharmacology, chemical synthesis, drug repurposing, and the prediction of drug properties such as toxicity, bioactivity, and physicochemical characteristics...
May 12, 2024: Chembiochem: a European Journal of Chemical Biology
#24
JOURNAL ARTICLE
Guorui Zhao, Zhe Lu, Yundan Liao, Yaoyao Sun, Yuyanan Zhang, Zhewei Kang, Xiaoyang Feng, Junyuan Sun, Weihua Yue
INTRODUCTION: Psychiatric disorders present a substantial global public health burden with limited drug options. The gut-brain axis connects inflammatory bowel diseases and psychiatric disorders, which often have comorbidities. While some evidence hints at anti-inflammatory drugs aiding in treating psychiatric conditions, the specific effects of intestinal anti-inflammatory drugs remain unclear. OBJECTIVES: This study investigates the causal effect of intestinal anti-inflammatory drug targets on psychiatric disorders...
May 10, 2024: Journal of Advanced Research
#25
JOURNAL ARTICLE
Maxim Noeparast, Oleg Timofeev, Martin Pichler
Cancer-targeted therapies that inhibit oncogenic signaling often lead to resistance and recurrence. In a recent study, Dias et al. propose activating oncogenic pathways and inducing replication stress, resulting in cell death and tumor-suppressive mechanisms in colorectal cancer (CRC). This approach could spark a new wave of target discovery, and drug development and repurposing against cancer.
May 10, 2024: Trends in Pharmacological Sciences
#26
REVIEW
Ting Qi, Liyang Song, Yazhou Guo, Chang Chen, Jian Yang
Genome-wide association studies (GWASs) have identified numerous genetic loci associated with human traits and diseases. However, pinpointing the causal genes remains a challenge, which impedes the translation of GWAS findings into biological insights and medical applications. In this review, we provide an in-depth overview of the methods and technologies used for prioritizing genes from GWAS loci, including gene-based association tests, integrative analysis of GWAS and molecular quantitative trait loci (xQTL) data, linking GWAS variants to target genes through enhancer-gene connection maps, and network-based prioritization...
May 10, 2024: Trends in Genetics: TIG
#27
JOURNAL ARTICLE
Corina M Ionescu, Bozica Kovacevic, Melissa A Jones, Susbin R Wagle, Thomas Foster, Momir Mikov, Armin Mooranian, Hani Al-Salami
Targeted drug delivery is an ongoing aspect of scientific research that is expanding through the design of micro- and nanoparticles. In this paper, we focus on spray dried microparticles as carriers for a repurposed lipophilic antioxidant (probucol). We characterise the microparticles and quantify probucol prior to assessing cytotoxicity on both control and cisplatin treated hair cells (known as House Ear Institute-Organ of Corti 1; HEI-OC1). The addition of water-soluble polymers to 2% β-cyclodextrin resulted in a stable probucol formulation...
May 9, 2024: Journal of Pharmaceutical Sciences
#28
JOURNAL ARTICLE
Ayon Chakraborty, Rajesh Ghosh, Saswati Soumya Mohapatra, Subhashree Barik, Ashis Biswas, Snehasis Chowdhuri
The global mortality rate has been significantly impacted by the COVID-19 pandemic, caused by the SARS CoV-2 virus. Although the pursuit for a potent antiviral is still in progress, experimental therapies based on repurposing of existing drugs is being attempted. One important therapeutic target for COVID-19 is the main protease (Mpro) that cleaves the viral polyprotein in its replication process. Recently minocycline, an antimycobacterium drug, has been successfully implemented for the treatment of COVID-19 patients...
May 9, 2024: Gene
#29
JOURNAL ARTICLE
Gonzalo Borrego-Yaniz, Lourdes Ortiz-Fernández, Adela Madrid-Paredes, Martin Kerick, José Hernández-Rodríguez, Sarah L Mackie, Augusto Vaglio, Santos Castañeda, Roser Solans, Jaume Mestre-Torres, Nader Khalidi, Carol A Langford, Steven Ytterberg, Lorenzo Beretta, Marcello Govoni, Giacomo Emmi, Marco A Cimmino, Torsten Witte, Thomas Neumann, Julia Holle, Verena Schönau, Gregory Pugnet, Thomas Papo, Julien Haroche, Alfred Mahr, Luc Mouthon, Øyvind Molberg, Andreas P Diamantopoulos, Alexandre Voskuyl, Thomas Daikeler, Christoph T Berger, Eamonn S Molloy, Daniel Blockmans, Yannick van Sleen, Mark Iles, Louise Sorensen, Raashid Luqmani, Gary Reynolds, Marwan Bukhari, Shweta Bhagat, Norberto Ortego-Centeno, Elisabeth Brouwer, Peter Lamprecht, Sebastian Klapa, Carlo Salvarani, Peter A Merkel, María C Cid, Miguel A González-Gay, Ann W Morgan, Javier Martin, Ana Márquez
BACKGROUND: Giant cell arteritis is an age-related vasculitis that mainly affects the aorta and its branches in individuals aged 50 years and older. Current options for diagnosis and treatment are scarce, highlighting the need to better understand its underlying pathogenesis. Genome-wide association studies (GWAS) have emerged as a powerful tool for unravelling the pathogenic mechanisms involved in complex diseases. We aimed to characterise the genetic basis of giant cell arteritis by performing the largest GWAS of this vasculitis to date and to assess the functional consequences and clinical implications of identified risk loci...
May 8, 2024: Lancet Rheumatology
#30
REVIEW
Pooja Kumawat, Lokesh Kumar Agarwal, Kuldeep Sharma
The rapid spread of the SARS-CoV-2 virus has emphasized the urgent need for effective therapies to combat COVID-19. Investigating the potential targets, inhibitors, and in silico approaches pertinent to COVID-19 are of utmost need to develop novel therapeutic agents and reprofiling of existing FDA-approved drugs. This article reviews the viral enzymes and their counter receptors involved in the entry of SARS-CoV-2 into host cells, replication of genomic RNA, and controlling the host cell physiology. In addition, the study provides an overview of the computational techniques such as docking simulations, molecular dynamics, QSAR modeling, and homology modeling that have been used to find the FDA-approved drugs and other inhibitors against SARS-CoV-2...
May 11, 2024: Current Microbiology
#31
JOURNAL ARTICLE
Evgenia I Deryusheva, Marina P Shevelyova, Victoria A Rastrygina, Ekaterina L Nemashkalova, Alisa A Vologzhannikova, Andrey V Machulin, Alija A Nazipova, Maria E Permyakova, Sergei E Permyakov, Ekaterina A Litus
An imbalance between production and excretion of amyloid β peptide (Aβ) in the brain tissues of Alzheimer's disease (AD) patients leads to Aβ accumulation and the formation of noxious Aβ oligomers/plaques. A promising approach to AD prevention is the reduction of free Aβ levels by directed enhancement of Aβ binding to its natural depot, human serum albumin (HSA). We previously demonstrated the ability of specific low-molecular-weight ligands (LMWLs) in HSA to improve its affinity for Aβ...
May 2, 2024: International Journal of Molecular Sciences
#32
JOURNAL ARTICLE
Ángela-Patricia Hernández, Lorea Chaparro-González, Olga Garzo-Sánchez, Carlota Arias-Hidalgo, Pablo Juanes-Velasco, Pablo A García, Mª Ángeles Castro, Manuel Fuentes
When new antitumor therapy drugs are discovered, it is essential to address new target molecules from the point of view of chemical structure and to carry out efficient and systematic evaluation. In the case of natural products and derived compounds, it is of special importance to investigate chemomodulation to further explore antitumoral pharmacological activities. In this work, the compound podophyllic aldehyde, a cyclolignan derived from the chemomodulation of the natural product podophyllotoxin, has been evaluated for its viability, influence on the cell cycle, and effects on intracellular signaling...
April 24, 2024: International Journal of Molecular Sciences
#33
JOURNAL ARTICLE
Shimaa A Abass, Abdullah A Elgazar, Sanad S El-Kholy, Amal I El-Refaiy, Reem A Nawaya, Mashooq Ahmad Bhat, Foad A Farrag, Abdelrahman Hamdi, Marwa Balaha, Mohammed A El-Magd
Cisplatin is a potent compound in anti-tumor chemotherapy; however, its clinical utility is hampered by dose-limiting nephrotoxicity. This study investigated whether papaverine could mitigate cisplatin-induced kidney damage while preserving its chemotherapeutic efficacy. Integrative bioinformatics analysis predicted papaverine modulation of the mechanistic pathways related to cisplatin renal toxicity; notably, mitogen-activated protein kinase 1 (MAPK1) signaling. We validated protective effects in normal kidney cells without interfering with cisplatin cytotoxicity on a cancer cell line...
April 23, 2024: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
#34
JOURNAL ARTICLE
Sabbir Zia, Md-Mehedi Sumon, Md-Ashiqur Ashik, Abul Basar, Sangjin Lim, Yeonsu Oh, Yungchul Park, Md-Mafizur Rahman
Lumpy skin disease (LSD), caused by a virus within the Poxviridae family and Capripoxvirus genus, induces nodular skin lesions in cattle. This spreads through direct contact and insect vectors, significantly affecting global cattle farming. Despite the availability of vaccines, their efficacy is limited by poor prophylaxis and adverse effects. Our study aimed to identify the potential inhibitors targeting the LSDV-encoded DNA polymerase protein (gene LSDV039) for further investigation through comprehensive analysis and computational methods...
April 24, 2024: Animals: An Open Access Journal From MDPI
#35
JOURNAL ARTICLE
Sarah R Rivas, Mynor J Mendez Valdez, Jay S Chandar, Jelisah F Desgraves, Victor M Lu, Leo Ampie, Eric B Singh, Deepa Seetharam, Christian K Ramsoomair, Anna Hudson, Shreya M Ingle, Vaidya Govindarajan, Tara T Doucet-O'Hare, Catherine DeMarino, John D Heiss, Avindra Nath, Ashish H Shah
Outcomes for glioblastoma (GBM) remain poor despite standard-of-care treatments including surgical resection, radiation, and chemotherapy. Intratumoral heterogeneity contributes to treatment resistance and poor prognosis, thus demanding novel therapeutic approaches. Drug repositioning studies on antiretroviral therapy (ART) have shown promising potent antineoplastic effects in multiple cancers; however, its efficacy in GBM remains unclear. To better understand the pleiotropic anticancer effects of ART on GBM, we conducted a comprehensive drug repurposing analysis of ART in GBM to highlight its utility in translational neuro-oncology...
April 30, 2024: Cancers
#36
JOURNAL ARTICLE
Morteza Sadeghi, Mehran Miroliaei, Mustafa Ghanadian
The process of developing novel compounds/drugs is arduous, time-intensive, and financially burdensome, characterized by a notably low success rate and relatively high attrition rates. To alleviate these challenges, compound/drug repositioning strategies are employed to predict potential therapeutic effects for DrugBank-approved compounds across various diseases. In this study, we devised a computational and enzyme inhibitory mechanistic approach to identify promising compounds from the pool of DrugBank-approved substances targeting Diabetes Mellitus (DM)...
May 8, 2024: International Journal of Biological Macromolecules
#37
JOURNAL ARTICLE
Kabita Pandey, Arpan Acharya, Dhananjaya Pal, Prashant Jain, Kamal Singh, Donald L Durden, Tatiana G Kutateladze, Aniruddha J Deshpande, Siddappa N Byrareddy
Despite considerable progress in developing vaccines and antivirals to combat COVID-19, the rapid mutations of the SARS-CoV-2 genome have limited the durability and efficacy of the current vaccines and therapeutic interventions. Hence, it necessitates the development of novel therapeutic approaches or repurposing existing drugs that target either viral life cycle, host factors, or both. Here, we report that SRX3177, a potent triple-activity CDK4/6-PI3K-BET inhibitor, blocks replication of the SARS-CoV-2 Omicron variant with IC50 values at sub-micromolar concentrations without any impact on the cell proliferation of Calu-3 cells at and below its IC50 concentration...
May 8, 2024: Antiviral Research
#38
REVIEW
Véronique Dartois, Tracey L Bonfield, Jim P Boyce, Charles L Daley, Thomas Dick, Mercedes Gonzalez-Juarrero, Shashank Gupta, Igor Kramnik, Gyanu Lamichhane, Barbara E Laughon, Nicola I Lorè, Kenneth C Malcolm, Kenneth N Olivier, Katherine L Tuggle, Mary Jackson
Mycobacterium abscessus, a rapidly growing nontuberculous mycobacterium, is increasingly recognized as an important pathogen of the human lung, disproportionally affecting people with cystic fibrosis (CF) and other susceptible individuals with non-CF bronchiectasis and compromised immune functions. M. abscessus infections are extremely difficult to treat due to intrinsic resistance to many antibiotics, including most anti-tuberculous drugs. Current standard-of-care chemotherapy is long, includes multiple oral and parenteral repurposed drugs, and is associated with significant toxicity...
March 19, 2024: Tuberculosis
#39
JOURNAL ARTICLE
Zubia Rashid, Amal Fatima, Areeba Khan, Jennifer Matthew, Muhammad Z Yousaf, Neha Nadeem, Tarique N Hasan, Mati Ur Rehman, Syed S Naqvi, Saad J Khan
INTRODUCTION: The coronavirus disease 2019 (COVID-19) pandemic caused global health, economic, and population loss. Variants of the coronavirus contributed to the severity of the disease and persistent rise in infections. This study aimed to identify potential drug candidates from fifteen approved antiviral drugs against SARS-CoV-2 (6LU7), SARS-CoV (5B6O), and SARS-CoV-2 spike protein (6M0J) using virtual screening and pharmacokinetics to gain insights into COVID-19 therapeutics. METHODOLOGY: We employed drug repurposing approach to analyze binding performance of fifteen clinically approved antiviral drugs against the main protease of SARS-CoV-2 (6LU7), SARS-CoV (5B6O), and SARS-CoV-2 spike proteins bound to ACE-2 receptor (6M0J), to provide an insight into the therapeutics of COVID-19...
April 30, 2024: Journal of Infection in Developing Countries
#40
JOURNAL ARTICLE
Angela Meier, George Sakoulas, Victor Nizet, Erlinda R Ulloa
Neutrophils possess a diverse repertoire of pathogen clearance mechanisms, one of which is the formation of neutrophil extracellular traps (NETs). NETs are complexes of histone proteins and DNA coated with proteolytic enzymes that are released extracellularly to entrap pathogens and aid in their clearance, in a process known as NETosis. Intravascular NETosis may drive a massive inflammatory response that has been shown to contribute to morbidity and mortality in many infectious diseases, including malaria, dengue fever, influenza, bacterial sepsis, and SARS-CoV-2 infection...
May 10, 2024: Journal of Infectious Diseases
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