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Targeting Caspase 8: Using Structural and Ligand-Based Approaches to Identify Potential Leads for the Treatment of Multi-Neurodegenerative Diseases
被引:10
作者:

Ahmad, Khurshid
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机构:
Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea

Balaramnavar, Vishal M.
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机构:
GIPER, Dept Pharmaceut Chem, Kashipur 44713, Uttarakhand, India Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea

Chaturvedi, Navaneet
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h-index: 0
机构:
Univ Informat Sci & Technol St Paul Apostle, Ohrid 6000, North Macedonia Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea

Khan, Saif
论文数: 0 引用数: 0
h-index: 0
机构:
Hail Univ, Coll Dent, Hail 2440, Saudi Arabia Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea

Haque, Shafiul
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h-index: 0
机构:
Jazan Univ, Coll Nursing & Allied Hlth Sci, Res & Sci Studies Unit, Jazan 45142, Saudi Arabia Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea

Lee, Yong-Ho
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h-index: 0
机构:
Daegu Catholic Univ, Dept Biomed Sci, Gyongsan 38430, South Korea Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea

Choi, Inho
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h-index: 0
机构:
Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea
机构:
[1] Yeungnam Univ, Dept Med Biotechnol, Gyongsan 38541, South Korea
[2] GIPER, Dept Pharmaceut Chem, Kashipur 44713, Uttarakhand, India
[3] Univ Informat Sci & Technol St Paul Apostle, Ohrid 6000, North Macedonia
[4] Hail Univ, Coll Dent, Hail 2440, Saudi Arabia
[5] Jazan Univ, Coll Nursing & Allied Hlth Sci, Res & Sci Studies Unit, Jazan 45142, Saudi Arabia
[6] Daegu Catholic Univ, Dept Biomed Sci, Gyongsan 38430, South Korea
来源:
基金:
新加坡国家研究基金会;
关键词:
caspase;
8;
ligand;
pharmacophore;
neurodegeneration;
virtual screening;
ALZHEIMER-DISEASE;
ACTIVATION;
INHIBITORS;
APOPTOSIS;
PROTEIN;
SPECIFICITY;
MICROGLIA;
DOCKING;
IDENTIFICATION;
NECROPTOSIS;
D O I:
10.3390/molecules24091827
中图分类号:
Q5 [生物化学];
Q7 [分子生物学];
学科分类号:
071010 ;
081704 ;
摘要:
Caspase 8 is a central player in the apoptotic cell death pathway and is also essential for cytokine processing. The critical role of this protease in cell death pathways has generated research interest because its activation has also been linked with neural cell death. Thus, blocking the activity of caspase 8 is considered a potential therapy for neurodegenerative diseases. To extend the repertoire of caspase 8 inhibitors, we employed several computational approaches to identify potential caspase 8 inhibitors. Based on the structural information of reported inhibitors, we designed several individual and consensus pharmacophore models and then screened the ZINC database, which contains 105,480 compounds. Screening generated 5332 candidates, but after applying stringent criteria only two candidate compounds, ZINC19370490 and ZINC04534268, were evaluated by molecular dynamics simulations and subjected to Molecular Mechanics/Poisson Boltzmann Surface Area (MM-PBSA) analysis. These compounds were stable throughout simulations and interacted with targeted protein by forming hydrogen and van der Waal bonds. MM-PBSA analysis showed that these compounds were comparable or better than reported caspase 8 inhibitors. Furthermore, their physical properties were found to be acceptable, and they are non-toxic according to the ADMET online server. We suggest that the inhibitory efficacies of ZINC19370490 and ZINC04534268 be subjected to experimental validation.
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页数:11
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Univ Lausanne, Ludwig Inst Canc Res, CH-1015 Lausanne, Switzerland Swiss Inst Bioinformat, Mol Modeling Grp, Batiment Genopode, CH-1015 Lausanne, Switzerland

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