Methods for the design of mechanism-based sirtuin activating compounds
AssigneeChakrabarti Advanced Technology LLC
InventorsRaj CHAKRABARTI, Alok Upadhyay, Sudipto Munshi, Suyambu Kesava Vijayan Ramaswamy, Xiangying Guan
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Abstract
The instant invention provides workflows for the design and characterization of mechanism-based sirtuin modulating compounds, including new or improved sirtuin activating compounds. Workflows for the design of mechanism-based sirtuin activating compounds are provided, based on conditions that must be satisfied by activators if they are to exploit the common catalytic mechanism of all sirtuin enzymes and hence increase catalytic efficiency for any sirtuin and any substrate.
Claims29
A method for identifying a test compound for a mechanism-based sirtuin activating compound (MB-STAC), the method comprising:
- establishing a library of compounds on the basis of the compounds exhibiting computational docking with at least one sirtuin complex selected from the group consisting of sirtuin+peptide substrate complex, sirtuin+peptide substrate+NAD+ complex, sirtuin+alkylimidate intermediate+NAM complex, sirtuin+alkylimidate complex, and sirtuin+O-AADPR complex.
Dependencies are inferred from the claim text.