A new attempt to introduce efficient inhibitors for Caspas-9 according to structure-based Pharmacophore Screening strategy and Molecular Dynamics Simulations

سال انتشار: 1396
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 290

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شناسه ملی سند علمی:

JR_MBT-1-1_001

تاریخ نمایه سازی: 10 خرداد 1399

چکیده مقاله:

Caspases are enzymes which are the main pathway for apoptosis. Any irregulation in their functions causes increase or decrease cell death which result in autoimmune or cancer respectively. Structure-based pharmacophore drug discovery method was used to discover selective inhibitors for Caspase-9 as the initiator Caspase through effective pathway in Alzheimer’s disease, through virtual screening. A pharmacophore model was developed by investigating essential interactions between the reported potent inhibitors employing a docking analysis methodology. After pharmacophore virtual screening, 9 compounds from both National Cancer Institute (NCI) and ZINC databases were filtered as potent inhibitors of Caspase-9. The efficiency of the discovered compounds was further monitored by docking studies.

نویسندگان

Seyed Mojtaba Mostafavi

Postgraduate Researcher ACROSS ​Centre (Australian Centre for Research on Separation Science) University of Tasmania Hobart​, Australia

Kowsar Bagherzadeh

Department of Medicinal Chemistry, Faculty of Pharmacy and Pharmaceutical Sciences Research Center, Medical Sciences, University of Tehran ۱۴۱۵۵-۶۴۵۱, Iran

Masoud Amanlou

Department of Medicinal Chemistry, Faculty of Pharmacy and Pharmaceutical Sciences Research Center, Medical Sciences, University of Tehran ۱۴۱۵۵-۶۴۵۱, Iran