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Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism

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Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism

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dc.contributor.author	Serrano-Aparicio, Natalia
dc.contributor.author	Swiderek, Katarzyna
dc.contributor.author	Tuñón, Iñaki
dc.contributor.author	Moliner, Vicent
dc.contributor.author	Bertran, Joan
dc.date.accessioned	2022-04-27T13:20:06Z
dc.date.available	2022-04-27T13:20:06Z
dc.date.issued	2021
dc.identifier.citation	Serrano-Aparicio, Natalia Swiderek, Katarzyna Tuñón, Iñaki Moliner, Vicent Bertran, Joan 2021 Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism Topics in Catalysis 65 505 516
dc.identifier.uri	https://hdl.handle.net/10550/82433
dc.description.abstract	Ribozymes are huge complex biological catalysts composed of a combination of RNA and proteins. Nevertheless, there is a reduced number of small ribozymes, the self-cleavage ribozymes, that are formed just by RNA and, apparently, they existed in cells of primitive biological systems. Unveiling the details of these "fossils" enzymes can contribute not only to the understanding of the origins of life but also to the development of new simplified artificial enzymes. A computational study of the reactivity of the pistol ribozyme carried out by means of classical MD simulations and QM/MM hybrid calculations is herein presented to clarify its catalytic mechanism. Analysis of the geometries along independent MD simulations with different protonation states of the active site basic species reveals that only the canonical system, with no additional protonation changes, renders reactive conformations. A change in the coordination sphere of the Mg2+ ion has been observed during the simulations, which allows proposing a mechanism to explain the unique mode of action of the pistol ribozyme by comparison with other ribozymes. The present results are at the center of the debate originated from recent experimental and theoretical studies on pistol ribozyme.
dc.language.iso	eng
dc.relation.ispartof	Topics in Catalysis, 2021, vol. 65, p. 505-516
dc.subject	Ribosomes
dc.subject	RNA
dc.title	Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism
dc.type	journal article	es_ES
dc.date.updated	2022-04-27T13:20:06Z
dc.identifier.doi	10.1007/s11244-021-01494-1
dc.identifier.idgrec	151886
dc.rights.accessRights	open access	es_ES