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Dehydration-Driven Nanomechanical Responses of the Antiviral Drug EIDD-1931

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dc.contributor.author Divya, I S
dc.contributor.author Mondal, A
dc.contributor.author Bhunia, S
dc.contributor.author Mangalampalli, K S R N
dc.contributor.author John, J
dc.contributor.author Reddy, C M
dc.contributor.author Varughese, S
dc.date.accessioned 2023-11-28T10:58:36Z
dc.date.available 2023-11-28T10:58:36Z
dc.date.issued 2023-04-05
dc.identifier.citation Crystal Growth & Design;23(4):2550-2560 en_US
dc.identifier.uri https://doi.org/10.1021/acs.cgd.2c01445
dc.identifier.uri http://localhost:8080/xmlui/handle/123456789/4636
dc.description.abstract The hydrate dimorphs of the antiviral drug EIDD- 1931 (EIDD) exist as tautomers possessing different conformations, synthon preferences, thermal decomposition profiles, and mechanical properties. This coexistence of manifold contrasting structural features is unusual and makes the hydrate dimorphs of EIDD-1931 exceptional. As analogs of uridine and cytidine, the tautomers corresponding to the crystal forms (Form I and Form II) of EIDD help effectively block viral RNA replication. With regard to the analogous nucleosides, the computed MESP of EIDD exhibits extensive alterations and disproportionate distribution of maxima and minima sites, contributing to its hydration characteristics. The water of crystallization and its efflorescence have a direct impact on the thermal decomposition profiles as well as the nanomechanical response of the crystal forms because of their distinct roles in the stabilization of the structure as a two-donor, two-acceptor interaction center occupying isolated sites in Form I as opposed to a one-donor, one-acceptor moiety confined to a void-filling role in Form II. From a broader perspective, the nanomechanical responses correlated to the interaction characteristics, and dehydration events are remarkable in deriving a molecular basis of the properties in pharmaceutics wherein a major share of the pharmaceuticals exists as hydrates. en_US
dc.language.iso en en_US
dc.publisher ACS Publications en_US
dc.subject EIDD-1931 en_US
dc.subject Antiviral Drug en_US
dc.title Dehydration-Driven Nanomechanical Responses of the Antiviral Drug EIDD-1931 en_US
dc.type Article en_US


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  • 2023
    Research articles authored by NIIST researchers published in 2023

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