Drug Design IP Available

Novel MAO-B Antagonist for Parkinson’s Disease

A non-covalent (possibly reversible) small-molecule antagonist of monoamine oxidase-B, designed and optimized entirely in silico. Available for exclusive purchase as computational drug-design IP.

About the Asset

Monoamine oxidase-B (MAO-B) is a well-validated drug target for Parkinson’s disease, playing a central role in L-dopamine regulation and homeostasis in the brain. Global demand for MAO-B inhibitors continues to grow as the prevalence of Parkinson’s increases with aging populations.

Using an iterative fragment-based design strategy, we designed and optimized a novel small molecule for binding into the MAO-B catalytic domain. Its docking behavior (binding energies and predicted dissociation constants) was compared against known experimental and FDA-approved MAO-B inhibitors.

Key Computational Results

Molecular dynamics simulations performed in physiological saline (0.9 wt% NaCl, pH 7.4) at 310 K demonstrated that the drug–receptor complex remained stable over extended nanosecond timescales. ADMET profiling indicated in-vivo behavior comparable to established MAO-B inhibitors.

We consider this novel MAO-B inhibitor a highly promising “hit” suitable for follow-up deep similarity searching and transition to laboratory evaluation.

Performance Prospectus

Comparative performance metrics are summarized in a concise one-page prospectus. Note: The drug structure is not disclosed in the prospectus—only comparative results. The full structure and all raw supporting data are released exclusively to the buyer after payment confirmation.

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Download 1-Page Prospectus (PDF)

Comparative docking, MD stability, and ADMET summary — structure withheld until purchase

What the Buyer Receives

Upon purchase, the client receives the following in confidence:

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