Our latest research, "Computer-Aided Design of mAChRs M3: Promising Compounds Among Trifluoromethyl Containing Hexahydropyrimidinones/Thiones," has been published.

In this study, we applied computational methods to identify highly selective inhibitors of the M3 subtype of muscarinic acetylcholine receptors (mAChRs M3), with potential relevance for the development of treatments for COPD and asthma. We identified compounds THPT-1 and THPO-4, both of which demonstrated efficacy in competitively inhibiting signal conduction through mAChR3, with minimal effects on mAChR2, nicotinic cholinergic, and adrenergic receptors.

This research reflects the work of our CTO, Sergii Starosyla, and collaborator Mykola Protopopov from Chemspace, et al. The findings offer a basis for further exploration of cholinolytic drug candidates with selective action on mAChR3.

We are pleased to share this update with the scientific community and will continue integrating AI, molecular simulations, and experimental research to support drug discovery.

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Link to the publication