Quantum-Geometry Pharmacophoric ODEs: An Information-Theoretic, Curvature-Aware Framework for Fibrocyte-Centric Physical Supplement Discovery in Skin Repair
Year: 2025
Type: preprint
Abstract: Fibrocytes are circulating progenitors linking immune cues and extracellular-matrix (ECM) remodeling by secreting collagen, elastin, cytokines, and growth factors, thereby coordinating wound healing. Yet most cosmeceutical actives do not robustly steer fibrocyte programs. Traditional Chinese Medicine (TCM) offers chemically diverse scaffolds that can modulate collagenase, elastase, and oxidative stress, but brute-force docking inflates false positives and ignores critical physics and scaffold diversity. We introduce an integrated framework: (i) information-theoretic triage (Shannon/Rényi entropies) to guarantee diverse scaffolds; (ii) physically grounded non-polar energetics via an analytic ΔSASA term; and (iii) Pharmacophoric-ODEs , a continuous-time scheme that co-evolves graphs and poses under pharmacophore and curvature constraints. Applied to MMP-1, neutrophil elastase, and ERC/NEU1, >12k phytochemicals were reduced to ~1.2k diverse seeds, 220 docked candidates, and 64 MD/MM-PBSA–refined leads. A triad— Ginkgo biloba , Punica granatum , Morus alba —achieved predicted IC 50 ranges of 0.9–3.4 μM (MMP-1) and 1.5–5.8 μM (elastase) with CSI = 1.37 ± 0.09. Transcriptomic plasticity (MRH = +4.0) and reduced Graph Structural Entropy (ΔGSE = −0.21 to −0.34 bits) supported fibrocyte-centric activation.
Author: Grigoriadis Ioannis
Institution: University of Leeds
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: gold
OpenAlex ID: W4414087857