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Developing Tools to Facilitate Dynamics-Based Drug Discovery of Receptors of Drugs of Abuse

Award Number: DP1DA063082
ORGANIZATION: NATIONAL INSTITUTE ON DRUG ABUSE
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 09/01/2025
PERIOD OF PERFORMANCE END DATE: 05/31/2030

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Developing Tools to Facilitate Dynamics-Based Drug Discovery of Receptors of Drugs of Abuse - Project Summary/Abstract Many drugs of abuse target G protein coupled receptors (GPCRs), including the opioids which have fueled the ongoing opioid abuse epidemic. Many of these compounds have substantial room for improving their therapeutic window by precisely tuning their signaling profiles. However, rational design of such compounds is difficult due to a lack of understanding of how these compounds alter the structure and dynamics of receptors to relay their pharmacological profile intracellularly to their signaling partners. Here we propose to generate chemical biology tools to facilitate the determination of molecular movies of GPCRs interacting with their signaling partners with time-resolved cryogenic electron microscopy. This will be complemented by the development of a new computational method to drive simulations from time-resolved cryogenic electron microscopy data in order to fully sample all of the transition and intermediate states involved in GPCR signaling. These methods will be applied to several ligands of various efficacies for a key receptor for drugs of abuse, and the insights used in ultra-high throughput virtual screening campaigns to identify novel allosteric modulations to stabilize specific intermediate states. Finally, allosteric compounds will be tested in rodent models of addiction to explore how modulation of these specific intermediate states attenuates the addiction liability of canonical drugs of abuse.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2025 ( Subtotal = $480,000 )
2025	2025	BAYLOR COLLEGE OF MEDICINE	1 BAYLOR PLZ	HOUSTON	TX	77030	HARRIS	USA	Drug Use and Addiction Research Programs	000	1	8/25/2025	NEW	$480,000
														Subtotal = $480,000

Grand Total All Awards = $480,000

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Developing Tools to Facilitate Dynamics-Based Drug Discovery of Receptors of Drugs of Abuse

Award Number: DP1DA063082

ORGANIZATION: NATIONAL INSTITUTE ON DRUG ABUSE

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 09/01/2025

PERIOD OF PERFORMANCE END DATE: 05/31/2030

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