In Silico Discovery of a Blood-Brain Barrier Permeant Non-Covalent Inhibitor for Andes Orthohantavirus Gc Glycoprotein

Motivation & Epidemiological Context:

This dataset and accompanying preprint are released in direct response to the urgent, unmet medical need highlighted by recent maritime and rural epidemiological clusters of the Andes Orthohantavirus (ANDV). Hantavirus Cardiopulmonary Syndrome (HCPS) carries a staggering case fatality rate, and the unique human-to-human transmission capability of the Andes strain elevates its epidemic potential. Currently, clinical management is strictly supportive, with zero specific antiviral countermeasures approved.

To address the critical neurological dissemination phase characteristic of severe HCPS pathogenesis, this work presents a structurally optimized, highly synthesizable, and blood-brain barrier (BBB) permeant non-covalent inhibitor candidate.

Defensive Publication & Prior Art:

The primary purpose of this upload is to establish formal, public-domain Prior Art for the discovered molecular scaffold designated as NCE_H1_Stealth (Exact SMILES: Fc1cnc(-c2cnc(Cc3c[nH]c4ccccc34)nc2)nc1). This disclosure explicitly covers the core scaffold and its obvious bioisosteric derivatives, protecting the compound from corporate patent evergreening and ensuring it remains freely available for academic and non-commercial antiviral research.

Contents of this Package:

Includes the formal preprint manuscript detailing the geometric sampling (GeoSol-SP) and ADME profiling, thermodynamic cross-validation results, and PDB coordinate files of the docked ligand-protein complex.