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.
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.
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.
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.
Comparative docking, MD stability, and ADMET summary — structure withheld until purchase
Upon purchase, the client receives the following in confidence:
Contact us to discuss the MAO-B IP or to explore custom computational design projects.
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