Discovery of small molecule sirt1 activator using high-throughput virtual screening, molecular dynamics simulation, molecular mechanics generalized born/surface area (MM/GBSA) calculation, and biological evaluation
Sign Up to like & getrecommendations! Published in 2019 at "Medicinal Chemistry Research"
DOI: 10.1007/s00044-019-02479-2
Abstract: Sirt1, namely silent information regulator 1, belongs to a highly conserved family of NAD+-dependent deacetylase which is involved in innumerable human disorders such as obesity, type 2 diabetes, cancer, and aging. Combined high-throughput virtual screening,… read more here.
Keywords: sirt1; throughput virtual; virtual screening; simulation ... See more keywords
Identification of potential target endoribonuclease NSP15 inhibitors of SARS‐COV‐2 from natural products through high‐throughput virtual screening and molecular dynamics simulation
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DOI: 10.1111/jfbc.14085
Abstract: Abstract SARS‐CoV‐2 wreaks havoc around the world, triggering the COVID‐19 pandemic. It has been confirmed that the endoribonuclease NSP15 is crucial to the viral replication, and thus identified as a potential drug target against COVID‐19.… read more here.
Keywords: throughput virtual; natural products; virtual screening; high throughput ... See more keywords
Vasodilation Elicited by Isoxsuprine, Identified by High-Throughput Virtual Screening of Compound Libraries, Involves Activation of the NO/cGMP and H2S/KATP Pathways and Blockade of α1-Adrenoceptors and Calcium Channels
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DOI: 10.3390/molecules24050987
Abstract: Recently, our research group demonstrated that uvaol and ursolic acid increase NO and H2S production in aortic tissue. Molecular docking studies showed that both compounds bind with high affinity to endothelial NO synthase (eNOS) and… read more here.
Keywords: virtual screening; throughput virtual; compound; activation cgmp ... See more keywords
Identification of NS2B-NS3 Protease Inhibitors for Therapeutic Application in ZIKV Infection: A Pharmacophore-Based High-Throughput Virtual Screening and MD Simulations Approaches
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DOI: 10.3390/vaccines11010131
Abstract: Zika virus (ZIKV) pandemic and its implication in congenital malformations and severe neurological disorders had created serious threats to global health. ZIKV is a mosquito-borne flavivirus which spread rapidly and infect a large number of… read more here.
Keywords: throughput virtual; virtual screening; high throughput; zikv ... See more keywords