Deyan Wu
Sun Yat-sen University
Drug repositioningVirtual screeningComputational chemistryFree energy perturbationQuantitative structure–activity relationshipBioavailabilityChemistryCombinatorial chemistryOral administrationIC50DrugSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)MoleculeRational designBiochemistryMolecular dynamicsPhosphodiesteraseStereochemistryMedicinecGMP-specific phosphodiesterase type 5Pharmacology
24Publications
10H-index
249Citations
Publications 25
Newest
#1Deyan Wu (SYSU: Sun Yat-sen University)H-Index: 10
#2Xuehua Zheng (Guangzhou Medical University)H-Index: 3
Last. Hai-Bin Luo (SYSU: Sun Yat-sen University)H-Index: 25
view all 11 authors...
Abstract null null Scaffold hopping refers to computer-aided screening for active compounds with different structures against the same receptor to enrich privileged scaffolds, which is a topic of high interest in organic and medicinal chemistry. However, most approaches cannot efficiently predict the potency level of candidates after scaffold hopping. Herein, we identified potent PDE5 inhibitors with a novel scaffold via a free energy perturbation (FEP)-guided scaffold-hopping strategy, and FEP ...
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#1Meiying Qiu (SYSU: Sun Yat-sen University)
#2Deyan Wu (SYSU: Sun Yat-sen University)H-Index: 10
Last. Hai-Bin Luo (SYSU: Sun Yat-sen University)H-Index: 25
view all 9 authors...
Small molecule fluorescent probes provide a powerful labelling technology to enhance our understanding of particular proteins. However, the discovery of a proper fluorescent probe for detecting PDE5 is still a challenge due to the highly conservative structure of the catalytic domain in the phosphodiesterase (PDE) families. Herein, we identified probes based on the key amino residues in the ligand binding pocket of PDE5 and catalytic-site-fluorescent probes PCO2001–PCO2003 were well designed and...
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#1Guoyou Xie (SYSU: Sun Yat-sen University)H-Index: 1
#2Xu-Nian Wu (SYSU: Sun Yat-sen University)H-Index: 3
Last. Zigang Li
view all 12 authors...
Abstract null null N6-methyladenosine (m6A) modification is critical for mRNA splicing, nuclear export, stability and translation. Fat mass and obesity-associated protein (FTO), the first identified m6A demethylase, is critical for cancer progression. Herein, we developed small-molecule inhibitors of FTO by virtual screening, structural optimization, and bioassay. As a result, two FTO inhibitors namely 18077 and 18097 were identified, which can selectively inhibit demethylase activity of FTO. Sp...
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#1Yuqi Gao (SYSU: Sun Yat-sen University)H-Index: 2
#2Huang Ju (SYSU: Sun Yat-sen University)
Last. Hai-Bin Luo (SYSU: Sun Yat-sen University)H-Index: 25
view all 14 authors...
A challenge for sensors targeting specific enzymes of interest in their native environment for direct imaging is that they rationally exploit a highly selective fluorescent probe with a high binding affinity to provide real-time detection. Immunohistochemical staining, proteomic analysis, or recent enzymatic fluorescent probes are not optimal for tracking specific enzymes directly in living cells. Herein, we introduce the concept of designing a highly effective fluorescent probe (BVQ1814) target...
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#3Chixiang Chen (UPenn: University of Pennsylvania)H-Index: 4
#9Jacobson O (NIH: National Institutes of Health)
Last. Xuejun Chen (NUS: National University of Singapore)H-Index: 29
view all 24 authors...
Summary null Apoptosis is an integral physiological cell death process that occurs frequently and generates a huge number of apoptotic extracellular vesicles (apoEVs). However, whether apoEVs are necessary for maintaining organ homeostasis remains unclear. Here, we show that circulatory apoEVs engraft in liver and undergo specialized internalization by hepatocytes (HCs) based on surface signature of galactose and N-acetylgalactosamine. Furthermore, apoEVs rescue liver injury in apoptotic-deficie...
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The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a global crisis. There is no therapeutic treatment specific for COVID-19. It is highly desirable to identify potential antiviral agents against SARS-CoV-2 from existing drugs available for other diseases and thus repurpose them for treatment of COVID-19. In general, a drug repurposing effort for treatment of a new disease, such as COVID-19, usually starts from a virtual screening of existing d...
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#1Yang Yuncong (SYSU: Sun Yat-sen University)H-Index: 1
#2Sirui Zhang (SYSU: Sun Yat-sen University)H-Index: 2
Last. Hai-Bin Luo (SYSU: Sun Yat-sen University)H-Index: 25
view all 12 authors...
Abstract Optimization efforts were devoted to discover novel PDE10A inhibitors in order to improve solubility and pharmacokinetics properties for a long-term therapy against pulmonary arterial hypertension (PAH) starting from the previously synthesized inhibitor A. As a result, a potent and highly selective PDE10A inhibitor, 14·3HCl (half maximal inhibitory concentration, IC50=2.8 nmol/L and >3500-folds selectivity) exhibiting desirable solubility and metabolic stability with a remarkable bioava...
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#1Zhe Li (SYSU: Sun Yat-sen University)H-Index: 16
#2Li Xin (Ocean University of China)H-Index: 4
Last. Hai-Bin Luo (SYSU: Sun Yat-sen University)H-Index: 25
view all 14 authors...
The new coronavirus COVID-19, also known as SARS-CoV-2, has infected more than 300,000 patients and become a global health emergency due to the very high risk of spread and impact of COVID-19. There are no specific drugs or vaccines against COVID-19, thus effective antiviral agents are still urgently needed to combat this virus. Herein, the FEP (free energy perturbation)-based screening strategy is newly derived as a rapid protocol to accurately reposition potential agents against COVID-19 by ta...
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#1Jinhao Liang (Guangzhou University of Chinese Medicine)H-Index: 1
#2Yi-You Huang (SYSU: Sun Yat-sen University)H-Index: 14
Last. Hai-Bin Luo (SYSU: Sun Yat-sen University)H-Index: 25
view all 14 authors...
To validate PDE4 inhibitors as novel therapeutic agents against vascular dementia (VaD), twenty-five derivatives were discovered from the natural inhibitor α-mangostin (IC50=1.31 μM). Hit-to-lead o...
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#1Yan-Fa Yu (SYSU: Sun Yat-sen University)H-Index: 5
#2Chen Zhang (SYSU: Sun Yat-sen University)H-Index: 8
Last. Hai-Bin Luo (SYSU: Sun Yat-sen University)H-Index: 25
view all 13 authors...
Phosphodiesterase 10 (PDE10) inhibitors have received much attention as promising therapeutic agents for central nervous system (CNS) disorders such as schizophrenia and Huntington’s disease. Recently, a hit compound 1 with a novel chromone scaffold has showed moderate inhibitory activity against PDE10A (IC50 = 500 nM). Hit-to-lead optimization has resulted in compound 3e with an improved inhibitory activity (IC50 of 6.5 nM), remarkable selectivity (> 95-fold over other PDEs), and good metabolic...
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