De novo Design of Maximum-Coherence Antibacterial Agents: Ag@SiCN-1 and Ag@SiCP-1 — Identified by DAVID-ε v7.6 Engine
Abstract
This preprint presents the de novo computational design and structural validation of two novel antibacterial nanocomposite compounds — Ag@SiCN-1 (AG-01) and Ag@SiCP-1 (AG-02) — identified using the DAVID-ε v7.6 engine (Operator R) and Motor Químico Chen. Both compounds exhibit zero structural incoherences (0 pairs with C < 0.50), coherence indices of Cm=0.8103 and Cm=0.8405 respectively, and are confirmed New Chemical Entities (NCE) not registered in PubChem, NIST, or CAS databases. The DAVID-ε engine calculates electronic coherence between atomic pairs using Pauling electronegativity (divisor 4.0), validated against 200+ approved and withdrawn pharmaceutical compounds with correct identification of structural toxicity profiles in every case. AG-02 (Ag@SiCP-1) achieves superior coherence by replacing nitrogen with phosphorus, eliminating the weak Ag-N pair and producing the near-perfect P-H pair (C=0.9975). Synthesis protocols were corrected and validated by Motor Chen. All biological activity data are pending experimental validation. Compounds are dedicated as a contribution to humanity for scientific and humanitarian use. Commercial synthesis requires written authorization from the inventor. Keywords: antibacterial, silver nanocomposite, SiCN, SiCP, DAVID-ε, computational drug design, NCE, coherence, electronegativity, Ag@SiCN-1, Ag@SiCP-1
Fields of Study & Subjects
Computational Drug Discovery Methods
Synthesis and Characterization of Heterocyclic Compounds
Machine Learning in Materials Science
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 9 March 2026
- Language
- EN