Evidence map›Paper›PMID 41296058›Full record

ArticleJournal of molecular modeling2025

Engineering drug-protein kinetics via intrinsic quantum Stark fields in binding motifs.

Moses Udoisoh, Mujahid Usman Yahuza, Patience Folashade Olabinri, Lucky Endas, Cosmas Chinweuba Nwose

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Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

5 authors.

Moses UdoisohDepartment of Physics, Ignatius Ajuru University of Education, Rivers State, Rumuolumeni, Nigeria. moses.udoisoh@iaue.edu.ng.
Mujahid Usman YahuzaDepartment of Biochemistry, Abubakar Tafawa Balewa University, Bauchi, Nigeria.
Patience Folashade OlabinriDepartment of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Oyo State, Nigeria.
Lucky EndasDepartment of Chemical Sciences, Greenfield University, Kaduna, Nigeria.
Cosmas Chinweuba NwoseDepartment of Biochemistry, Chukwuemeka Odumegwu Ojukwu University, Anambra State, Uli, Nigeria.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextIntrinsic, oriented electric fields inside protein active sites, quantified by vibrational Stark effect (VSE) measurements and electrostatic calculations have been implicated in catalytic preorganization, yet their systematic use to program drug-target lifetimes has remained underexplored. We advance a field-first paradigm in which the component of the protein field projected along a dominant reaction coordinate, denoted as

methodWe developed a predictive, quantum-mechanical framework grounded in analytical solutions to the one-dimensional time-independent Schrödinger equation. Two experimentally validated systems were modeled viz the proton-transfer dynamics in ketosteroid isomerase (KSI) using an asymmetric double-well potential, and carbonyl polarization/dissociation in human aldose reductase (hALR2) using a modified Morse potential. The intrinsic Stark field was incorporated via its projection onto the reaction coordinate (

Indexed as

Aldehyde ReductaseProtein EngineeringSteroid IsomerasesBinding SitesCatalytic DomainHumansKineticsLigandsModels, MolecularProtein BindingQuantum TheoryStatic ElectricityAldehyde ReductaseLigandsSteroid IsomerasesDrug-target kineticsQuantum pharmacologyQuantum tunnelingResidence timeVibrational Stark effect

Identifiers

PMID41296058

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.