Explore Two Case Studies on How XtalPi Leveraged MicroED to Address Different Polymorphism Challenges

Structural elucidation is a critical process in understanding and addressing polymorphism challenges in drug development. Here are two case studies highlighting how our technical team employed MicroED to determine the structures of crystalline samples in just 5 days, providing crucial structural information to tackle complex polymorphism issues.

Case Study 1: Determining Component Ratio in a Non-stoichiometric Co-former System Using MicroED?

XtalPi’s Approach & Findings

• Explained the varying stoichiometric ratios of a monobasic API and methanesulfonic acid in a non-stoichiometric co-former through MicroED-derived crystal structure.
• Revealed that methanesulfonic acids are situated in disordered lattice channels within a complex asymmetric unit that contains 8 APIs and 14 co-formers.

Case Study 2: MicroED Discovered an Unexpected Polymorphism from Samples with Highly Similar XRPD Patterns

XtalPi’s Approach & Findings

• Identified distinct polymorphic structures from two batches of samples with nearly identical XRPD spectra but different analytical profiles.
• Mitigated polymorphism risk by achieving definitive structural assignments using MicroED when single crystals could not be obtained for the samples. 

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Case Study: Harnessing CSP and MicroED to Determine Remdesivir’s Most Stable Polymorph in Just 33 Days

Accurately identifying the most stable polymorph is essential for successful drug development, especially when facing tight R&D timelines and limited material availability.?Faced with two similar Remdesivir anhydrates, our team utilized an integrated?experimental?and AI-driven computational approach to quickly pinpoint the most stable polymorph across varying temperatures, ensuring a reliable drug product development.?

Here’s how we delivered results 2x faster than standard polymorph research:

• Utilized?MicroED?to determine crystal structures of Form II and, for the first time, of Form IV to explain their similar XRPD patterns and properties.?
• Leveraged AI-powered?Crystal Structure Prediction (CSP)?platform to predict and recommend Form II as the most stable anhydrate at room and high temperatures, well ahead of traditional timelines.?

The post Accelerated Identification of the Most Stable Remdesivir Polymorph in 33 Days Using an Integrated Experimental and Computational Approach appeared first on 晶泰科技 XtalPi.