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Mathematical Modeling of a Self-Assembled Probe for Non Intercalator Type Real-Time Monitoring of PCR

Award Number: R15GM134492
ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 09/01/2019
PERIOD OF PERFORMANCE END DATE: 08/31/2023

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Mathematical Modeling of a Self-Assembled Probe for Non Intercalator Type Real-Time Monitoring of PCR - PROJECT SUMMARY/ABSTRACT Real-time PCR has become a crucial tool in many fields of molecular diagnostics, and many methods have been developed to monitor PCR as the reaction proceeds. The objective of this application is to examine sensing molecules such as the assembles of ZnII–DPA-attached phenylboronic acid (1.Zn) and catechol-type dyes like alizarin red S (ARS) for non-intercalator type real-time monitoring of PCR using mathematical modeling and experimental observation. The central hypothesis, which was formulated based on preliminary data, is that the 1.Zn–ARS sensor is selective towards pyrophosphate (PPi), the byproduct of DNA amplification, over the other phosphates. Different analytical evidence displayed existence multiple intertwined equilibria for the self- assembled 1.Zn-dyes sensors, yet the molecular mechanisms that underlie the phosphate sensing processes are not well understood. The long-term goal is to understand the molecular details of such very complicated self- assembly combinations that are not only limited to these examples through mathematical modeling, and to broaden this knowledge by developing novel biosensing strategies. The rationale for the proposed research is to identify unknown influences on ribonucleotide detection processes, to advance our understanding of self- assembled supramolecular host-guest thermodynamics, and to generate testable hypotheses for aptamer and drug screening procedures. To address these goals, we aim to develop a mathematical algorithm that can model the entire twenty-seven molecular intertwined interactions and reactions among the supramolecular probe, 1.Zn- ARS, and biological phosphates. We will determine the thermodynamic parameters of the interactions and reactions using the developed mathematical model, experimental design, and data fitting of the potentiometric measurements. We will then introduce optimum experimental conditions for the best real-time oligophosphate monitoring based on mathematical modeling and computer simulations. In addition, as a proof of principle, we will validate the simulated results with the experimental real-time PCR observations. This study is innovative because a sophisticated mathematical model and computer simulations will be used to investigate the reaction pathways for the formation of different guest-host bindings of 1.Zn-ARS-PPi. The computer simulations will enable the visualization of the effects of different values of binding constants, temperatures, ionic strengths, concentrations, starting pHs, etc. for any possible experimental conditions and provide appropriate directions for real-time biomolecular sensing. The proposed project is significant because, by combining the power of supramolecular self-assemblies with mathematical modeling, a better understanding of 1.Zn-ARS-PPi molecular interactions within their complex chemical networks will be achieved that can be generalized to many other complex chemical processes in pharmaceutical and biochemistry sciences to help detect and monitor analytes of medical importance.


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: 2024 ( Subtotal = -$104,999 )
2024	2019	SOUTHEASTERN LOUISIANA UNIVERSITY	900 W UNIVERSITY AVE	HAMMOND	LA	70401	TANGIPAHOA	USA	Biomedical Research and Research Training	000	1	1/29/2024	NEW	-$104,999
														Subtotal = -$104,999

Issue Date FY: 2019 ( Subtotal = $346,576 )
2019	2019	SOUTHEASTERN LOUISIANA UNIVERSITY	500 WESTERN AVE	HAMMOND	LA	70402	TANGIPAHOA	USA	Biomedical Research and Research Training	000	1	8/30/2019	NEW	$346,576
														Subtotal = $346,576

Grand Total All Awards = $241,577

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Mathematical Modeling of a Self-Assembled Probe for Non Intercalator Type Real-Time Monitoring of PCR

Award Number: R15GM134492

ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

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

PERIOD OF PERFORMANCE START DATE: 09/01/2019

PERIOD OF PERFORMANCE END DATE: 08/31/2023

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