keyword
https://read.qxmd.com/read/38523573/synthesis-of-novel-r-carvone-tagged-thiazolidinone-as-anticancer-leads-characterization-in%C3%A2-vitro-antiproliferative-evaluation-and-in-silico-studies
#21
JOURNAL ARTICLE
Yassine Riadi, Obaid Afzal, Shashank Kumar, Venkatramanan Varadharajan, Mohammed H Geesi
This work describes the successful synthesis of a series of three novel thiazolidinone-carvone-O-alkyl hybrids through a two-step approach involving heterocyclization and O-alkylation reactions. Comprehensive structural characterization of the obtained products was achieved using NMR and HRMS spectroscopic techniques. This study assessed in vitro antiproliferative activity of synthesized thiazolidinone-carvone-O-alkyl hybrids ( 5a-c ) against various human cancer cell lines, viz. HT-1080 (fibrosarcoma), A-549 (lung cancer), MCF-7 (breast cancer) and MDA-MB-231 (breast cancer)...
March 25, 2024: Journal of Biomolecular Structure & Dynamics
https://read.qxmd.com/read/38523540/repurposing-of-compounds-from-streptomyces-spp-as-potential-inhibitors-of-aminoacyltransferase-fema-an-essential-drug-target-against-drug-resistant-staphylococcus-aureus
#22
JOURNAL ARTICLE
Narjes Noori Goodarzi, Behzad Shahbazi, Elham Haj Agha Gholizadeh Khiavi, Mahshid Khazani Asforooshani, Sahar Abed, Farzad Badmasti
BACKGROUND: Drug-resistant Staphylococcus aureus represents a substantial healthcare challenge worldwide, and its range of available therapeutic options continues to diminish progressively. Thus, this study aimed to identify potential inhibitors against FemA, a crucial protein involved in the cell wall biosynthesis of S. aureus. MATERIALS AND METHODS: The screening process involved a comprehensive structure-based virtual screening on the StreptomDB database to identify ligands with potential inhibitory effects on FemA using AutoDock Vina...
March 20, 2024: Current Computer-aided Drug Design
https://read.qxmd.com/read/38522112/structure-based-discovery-of-potent-myosin-inhibitors-to-guide-antiparasite-drug-development
#23
JOURNAL ARTICLE
Xiaoping Tan, Shenye Qu, Guangshuo Wang, Gengrong Zhang, Tianqiang Liu, Fei Ling, Gaoxue Wang
Monogenea, a prevalent parasite in aquaculture, poses significant threats to the industry, leading to substantial losses. Current preventive measures have proven insufficient, necessitating the development of novel and effective anti-parasitic drugs. In this investigation, we obtained the full-length myosin cDNA sequence by analyzing three-generation transcriptome data, revealing a 5817-base sequence encoding 1938 amino acids. Subsequently, we modeled and analyzed the characteristics of the secondary and tertiary of myosin, pinpointing the crucial functional region within the motor domain (amino acids 1-768)...
March 20, 2024: European Journal of Medicinal Chemistry
https://read.qxmd.com/read/38522046/exploring-host-epigenetic-enzymes-as-targeted-therapies-for-visceral-leishmaniasis-in-silico-design-and-in-vitro-efficacy-of-kdm6b-and-ash1l-inhibitors
#24
JOURNAL ARTICLE
Mukul Dutta, Tooba Qamar, Unnati Kushavah, Mohammad Imran Siddiqi, Susanta Kar
In order to combat various infectious diseases, the utilization of host-directed therapies as an alternative to chemotherapy has gained a lot of attention in the recent past, since it bypasses the existing limitations of conventional therapies. The use of host epigenetic enzymes like histone lysine methyltransferases and lysine demethylases as potential drug targets has successfully been employed for controlling various inflammatory diseases like rheumatoid arthritis and acute leukemia. In our earlier study, we have already shown that the functional knockdown of KDM6B and ASH1L in the experimental model of visceral leishmaniasis has resulted in a significant reduction of organ parasite burden...
March 24, 2024: Molecular Diversity
https://read.qxmd.com/read/38521175/targeting-atp-binding-site-of-wrn-helicase-identification-of-novel-inhibitors-through-pocket-analysis-and-molecular-dynamics-enhanced-virtual-screening
#25
JOURNAL ARTICLE
Hao Yuan, Run-Duo Liu, Zhuo-Yu Gao, Li-Ting Zhong, Ying-Chen Zhou, Jia-Heng Tan, Zhi-Shu Huang, Zhe Li, Shuo-Bin Chen
WRN helicase is a critical protein involved in maintaining genomic stability, utilizing ATP hydrolysis to dissolve DNA secondary structures. It has been identified as a promising synthetic lethal target for microsatellite instable (MSI) cancers. However, few WRN helicase inhibitors have been discovered, and their potential binding sites remain unexplored. In this study, we analyzed potential binding sites for WRN inhibitors and focused on the ATP-binding site for screening new inhibitors. Through molecular dynamics-enhanced virtual screening, we identified two compounds, h6 and h15, which effectively inhibited WRN's helicase and ATPase activity in vitro...
March 21, 2024: Bioorganic & Medicinal Chemistry Letters
https://read.qxmd.com/read/38520147/discovery-of-small-molecule-entry-inhibitors-targeting-the-linoleic-acid-binding-pocket-of-sars-cov-2-spike-protein
#26
JOURNAL ARTICLE
Roshny Prasad, Anil Kadam, Vinitha Vinod Padippurackal, Aparna Pulikuttymadom Balasubramanian, Naveen Kumar Chandrakumaran, Kartik Suresh Rangari, Pawan Dnyaneshwar Khangar, Harikrishnan Ajith, Kathiresan Natarajan, Rajesh Chandramohanadas, Shijulal Nelson-Sathi
Spike glycoprotein has a significant role in the entry of SARS-CoV-2 to host cells, which makes it a potential drug target. Continued accumulation of non-synonymous mutations in the receptor binding domain of spike protein poses great challenges in identifying antiviral drugs targeting this protein. This study aims to identify potential entry inhibitors of SARS-CoV-2 using virtual screening and molecular dynamics (MD) simulations from three distinct chemical libraries including Pandemic Response Box, Drugbank and DrugCentral, comprising 6971 small molecules...
March 23, 2024: Journal of Biomolecular Structure & Dynamics
https://read.qxmd.com/read/38519956/tcmnpas-a-comprehensive-analysis-platform-integrating-network-formulaology-and-network-pharmacology-for-exploring-traditional-chinese-medicine
#27
JOURNAL ARTICLE
Yishu Liu, Xue Li, Chao Chen, Nan Ding, Peiyong Zheng, Xiaoyun Chen, Shiyu Ma, Ming Yang
The application of network formulaology and network pharmacology has significantly advanced the scientific understanding of traditional Chinese medicine (TCM) treatment mechanisms in disease. The field of herbal biology is experiencing a surge in data generation. However, researchers are encountering challenges due to the fragmented nature of the data and the reliance on programming tools for data analysis. We have developed TCMNPAS, a comprehensive analysis platform that integrates network formularology and network pharmacology...
March 22, 2024: Chinese Medicine
https://read.qxmd.com/read/38518843/deep-learning-based-construction-of-a-drug-like-compound-database-and-its-application-in-virtual-screening-of-hsdhodh-inhibitors
#28
JOURNAL ARTICLE
Wei Xia, Jin Xiao, Hengwei Bian, Jiajun Zhang, John Z H Zhang, Haiping Zhang
The process of virtual screening relies heavily on the databases, but it is disadvantageous to conduct virtual screening based on commercial databases with patent-protected compounds, high compound toxicity and side effects. Therefore, this paper utilizes generative recurrent neural networks (RNN) containing long short-term memory (LSTM) cells to learn the properties of drug compounds in the DrugBank, aiming to obtain a new and virtual screening compounds database with drug-like properties. Ultimately, a compounds database consisting of 26,316 compounds is obtained by this method...
March 20, 2024: Methods: a Companion to Methods in Enzymology
https://read.qxmd.com/read/38517648/identification-of-novel-potential-cathepsin-b-inhibitors-through-pharmacophore-based-virtual-screening-molecular-docking-and-dynamics-simulation-studies-for-the-treatment-of-alzheimer-s-disease
#29
JOURNAL ARTICLE
Jatin Jangra, Nilesh Gajanan Bajad, Ravi Singh, Ashok Kumar, Sushil Kumar Singh
Cathepsin B is a cysteine protease lysosomal enzyme involved in several physiological functions. Overexpression of the enzyme enhances its proteolytic activity and causes the breakdown of amyloid precursor protein (APP) into neurotoxic amyloid β (Aβ), a characteristic hallmark of Alzheimer's disease (AD). Therefore, inhibition of the enzyme is a crucial therapeutic aspect for treating the disease. Combined structure and ligand-based drug design strategies were employed in the current study to identify the novel potential cathepsin B inhibitors...
March 22, 2024: Molecular Diversity
https://read.qxmd.com/read/38517251/targeting-human-inosine-5-monophosphate-dehydrogenase-type-2-for-anti-dengue-lead-identification-a-computational-approach
#30
JOURNAL ARTICLE
Lekshmi Radha Kesavan, Biju Charuvil Kamalan, Sreekumar Sivanandan
Dengue is a rapidly evolving arboviral disease that mainly affects tropical and subtropical regions of the world. The lack of therapeutic drugs and effective vaccines suggests that further resources need to be investigated. The effectiveness of the existing dengue vaccine is improbable as its efficacy depends on prior exposure to the dengue virus(DENV). Although the mechanism underlying the action of bioactive compounds to limit viral replication is less studied and still needs to be further explored, medicinal plants are excellent alternatives to combat DENV infection...
March 22, 2024: Journal of Biomolecular Structure & Dynamics
https://read.qxmd.com/read/38515606/screening-for-hpv-related-oropharyngeal-cancer-in-gay-and-bisexual-men-acceptability-and-predicting-possible-use-of-oral-selfies-by-smartphone-as-a-secondary-prevention-approach
#31
JOURNAL ARTICLE
Michael W Ross, Sarah L Bennis, Niles Zoschke, Brian R Simon Rosser, Cyndee L Stull, Alan G Nyitray, Samir S Khariwala, Mark Nichols, Charlene Flash, Michael Wilkerson
Oropharyngeal cancers (OPCa) caused by HPV have emerged as one of the leading causes of malignancies caused by HPV infection. They are also significantly more likely to occur in males and in people with a history of oral sex with multiple partners. Gay and bisexual men are disproportionately affected by HPV-positive oropharyngeal cancers. We studied 1699 gay and bisexual men on 2 major dating sites in the US to assess their knowledge about HPV-related OPCa, attitudes toward screening for it, beliefs about oropharyngeal cancer screening based on the Health Belief Model, and attitudes toward possible screening approaches for OPCa...
December 2023: Venereology (Basel)
https://read.qxmd.com/read/38514663/molecular-docking-molecular-dynamics-simulations-and-binding-free-energy-studies-of-interactions-between-mycobacterium-tuberculosis-pks13-pkng-and-bioactive-constituents-of-extremophilic-bacteria
#32
JOURNAL ARTICLE
Kudakwashe Nyambo, Kudzanai Ian Tapfuma, Francis Adu-Amankwaah, Lauren Julius, Lucinda Baatjies, Idah Sithole Niang, Liezel Smith, Krishna Kuben Govender, Mkhuseli Ngxande, Daniel J Watson, Lubbe Wiesner, Vuyo Mavumengwana
Mycobacterial pathogens present a significant challenge to disease control efforts globally due to their inherent resistance to multiple antibiotics. The rise of drug-resistant strains of Mycobacterium tuberculosis has prompted an urgent need for innovative therapeutic solutions. One promising way to discover new tuberculosis drugs is by utilizing natural products from the vast biochemical space. Multidisciplinary methods can used to harness the bioactivity of these natural products. This study aimed to evaluate the antimycobacterial efficacy of functional crude extracts from bacteria isolated from gold mine tailings in South Africa...
March 21, 2024: Scientific Reports
https://read.qxmd.com/read/38514638/targeting-human-progesterone-receptor-pr-through-pharmacophore-based-screening-and-molecular-simulation-revealed-potent-inhibitors-against-breast-cancer
#33
JOURNAL ARTICLE
Muhammad Shahab, Peng Ziyu, Muhammad Waqas, Guojun Zheng, Yousef A Bin Jardan, Gezahign Fentahun Wondmie, Mohammed Bouhrhia
Breast cancer, the prevailing malignant tumor among women, is linked to progesterone and its receptor (PR) in both tumorigenesis and treatment responsiveness. Despite thorough investigation, the precise molecular mechanisms of progesterone in breast cancer remain unclear. The human progesterone receptor (PR) serves as an essential therapeutic target for breast cancer treatment, warranting the rapid design of small molecule therapeutics that can effectively inhibit HPR. By employing cutting-edge computational techniques like molecular screening, simulation, and free energy calculation, the process of identifying potential lead molecules from natural products has been significantly expedited...
March 21, 2024: Scientific Reports
https://read.qxmd.com/read/38514617/targeted-sampling-of-natural-product-space-to-identify-bioactive-natural-product-like-polyketide-macrolides
#34
JOURNAL ARTICLE
Darryl M Wilson, Daniel J Driedger, Dennis Y Liu, Sandra Keerthisinghe, Adrian Hermann, Christoph Bieniossek, Roger G Linington, Robert A Britton
Polyketide or polyketide-like macrolides (pMLs) continue to serve as a source of inspiration for drug discovery. However, their inherent structural and stereochemical complexity challenges efforts to explore related regions of chemical space more broadly. Here, we report a strategy termed the Targeted Sampling of Natural Product space (TSNaP) that is designed to identify and assess regions of chemical space bounded by this important class of molecules. Using TSNaP, a family of tetrahydrofuran-containing pMLs are computationally assembled from pML inspired building blocks to provide a large collection of natural product-like virtual pMLs...
March 21, 2024: Nature Communications
https://read.qxmd.com/read/38510527/berberine-modulates-cardiovascular-diseases-as-a-multitarget-mediated-alkaloid-with-insights-into-its-downstream-signals-using-in-silico-prospective-screening-approaches
#35
JOURNAL ARTICLE
Sanaa Almowallad, Rehab Al-Massabi
Atherosclerosis is potentially correlated with several cardiac disorders that are greatly associated with cellular oxidative stress generation, inflammation, endothelial cells dysfunction, and many cardiovascular complications. Berberine is a natural isoquinoline alkaloid compound that widely modulates pathogenesis of atherosclerosis through its different curative potentials. This in silico screening study was designed to confirm the potent restorative properties of berberine chloride as a multitarget-mediated alkaloid against the CVDs and their complications through screening, identifying, visualizing, and evaluating its binding models, affinities, and interactions toward several CVDs-related targets as direct and/or indirect-mediated signals via inhibiting cellular ER stress and apoptotic signals and activating autophagy pathway...
May 2024: Saudi Journal of Biological Sciences
https://read.qxmd.com/read/38510485/improving-the-management-of-maternal-mental-health-with-digital-health-care
#36
JOURNAL ARTICLE
Constance Guille, Natalie Henrich, Alison K Brinson, Hannah R Jahnke
OBJECTIVES: Digital health solutions have the potential to improve maternal mental health care. The objective of this study is to determine if utilization of a digital health platform, Maven, is associated with improved management of mental health among peripartum people with a history of mental health disorders and determine which components of utilization associate with maternal mental health outcomes. METHODS: Participants in this retrospective cohort analysis ( n  = 1561) accessed Maven as an employer-sponsored health benefit and enrolled during their pregnancy and delivered from January 2020 through September 2022...
2024: Psychiatric research and clinical practice
https://read.qxmd.com/read/38510042/in-silico-characterization-of-lsdv132-protein-divulged-its-bcl-2-like-nature
#37
JOURNAL ARTICLE
Muhammad Farhan Sarwar, Qurat Ul Ain Waseem, Mudassar Fareed Awan, Sajed Ali, Ajaz Ahmad, Saif Ul Malook, Qurban Ali
Lumpy skin disease virus (LSDV) belongs to Poxviridae family. This virus possesses various proteins which impart potential functions to it including assembly of newly synthesized viruses in the replication cycle and forming their structure. LSDV132 protein is also one of such proteins. Its key characteristics were unknown because, no any relevant study was reported about it. This study aimed to investigate its characteristic features and essential functions using several bioinformatics techniques. These analyses included physiochemical characterization and exploring the crucial functional and structural perspectives...
March 30, 2024: Heliyon
https://read.qxmd.com/read/38509977/repurposing-of-food-and-drug-admnistration-fda-approved-library-to-identify-a-potential-inhibitor-of-trypanothione-synthetase-for-developing-an-antileishmanial-agent
#38
JOURNAL ARTICLE
Divya Vemula, Shreelekha Mohanty, Vasundhra Bhandari
Leishmaniasis is one of the top 10 neglected tropical diseases. Globally, it impacts more than 12 million individuals. In light of the absence of a safer, affordable treatment for the Leishmaniasis, along with therapeutic failures and drug resistance, novel therapeutic strategies are necessary to discover new drugs. Treatment would benefit by concentrating on the precise targets that are crucial for the parasite to survive. A target that aids in the organism's survival under oxidative stress is trypanothione synthetase (TyS), which is a component of the trypanothione pathway in Leishmania spp...
March 30, 2024: Heliyon
https://read.qxmd.com/read/38509117/a-structure-based-designed-small-molecule-depletes-hrpn13-pru-and-a-select-group-of-ken-box-proteins
#39
JOURNAL ARTICLE
Xiuxiu Lu, Monika Chandravanshi, Venkata R Sabbasani, Snehal Gaikwad, V Keith Hughitt, Nana Gyabaah-Kessie, Bradley T Scroggins, Sudipto Das, Wazo Myint, Michelle E Clapp, Charles D Schwieters, Marzena A Dyba, Derek L Bolhuis, Janusz W Koscielniak, Thorkell Andresson, Michael J Emanuele, Nicholas G Brown, Hiroshi Matsuo, Raj Chari, Deborah E Citrin, Beverly A Mock, Rolf E Swenson, Kylie J Walters
Proteasome subunit hRpn13 is partially proteolyzed in certain cancer cell types to generate hRpn13Pru by degradation of its UCHL5/Uch37-binding DEUBAD domain and retention of an intact proteasome- and ubiquitin-binding Pru domain. By using structure-guided virtual screening, we identify an hRpn13 binder (XL44) and solve its structure ligated to hRpn13 Pru by integrated X-ray crystallography and NMR to reveal its targeting mechanism. Surprisingly, hRpn13Pru is depleted in myeloma cells following treatment with XL44...
March 20, 2024: Nature Communications
https://read.qxmd.com/read/38508976/radiology-advocacy-promoting-collaboration-between-trainees-and-professional-societies
#40
JOURNAL ARTICLE
Michael X Jin, Ali Z Kidwai, Matthew J Wu, James Frageau, Kevin Tan, Graham Keir, Emmanuel Jnr Amoateng, Kimberly Feigin
From mammographic screening guidelines to resident work hour regulations, public policy affects every aspect of the practice of radiology and ultimately determines how radiological care is delivered to patients. Shaping public policy through advocacy is therefore critical to ensure patient access to equitable, high-quality radiological care. In advocacy, individual practicing radiologists and radiology trainees can increase the scope of their influence by collaborating with professional radiology societies...
March 9, 2024: Current Problems in Diagnostic Radiology
keyword
keyword
37663
2
3
Fetch more papers »
Fetching more papers... Fetching...
Remove bar
Read by QxMD icon Read
×

Save your favorite articles in one place with a free QxMD account.

×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"

We want to hear from doctors like you!

Take a second to answer a survey question.