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Successes and Failures of Static Aptamer-Target 3D Docking Models.

ABSTRACT: While Molecular Dynamics simulation programs are probably superior for predicting the binding and affinity of aptamers and their cognate ligands, such molecular dynamics programs require more computing power and analysis time than static docking programs that are more widely accessible to the scientific community on the internet. Static docking programs can be used to investigate the geometric fit of rigid DNA or RNA aptamer 3D structures and their ligands to aid in predicting the relative affinities and cross-reactivity of various potential ligands. Herein, the author describes when such static 3D docking analysis has worked well to produce useful predictions or confirmation of high-affinity aptamer interactions or successful aptamer beacon behavior and when it has not worked well. The analysis of why failures may occur with static 3D computer models is also discussed.

SUBMITTER: Bruno JG

PROVIDER: S-EPMC9695435 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature

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Successes and Failures of Static Aptamer-Target 3D Docking Models.

Bruno John G JG

International journal of molecular sciences 20221119 22

While Molecular Dynamics simulation programs are probably superior for predicting the binding and affinity of aptamers and their cognate ligands, such molecular dynamics programs require more computing power and analysis time than static docking programs that are more widely accessible to the scientific community on the internet. Static docking programs can be used to investigate the geometric fit of rigid DNA or RNA aptamer 3D structures and their ligands to aid in predicting the relative affin ...[more]

PMID: 36430888

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Project description:The switch between biological states during key life-history transitions requires major reprogramming at the behavioural level that is under the control of the brain. In this study we focused on major life-history transitions in bumblebee queens (Bombus terrestris) that involve switching from virgin to mated and reproductively mature. To reveal the molecular processes underpinning the behavioural changes that accompany these transitions, we characterised the neurogenomic state of queens that succeeded or failed in making these transitions. Analyses of shared transcription patterns suggested that failures are associated with larger molecular signatures than successes. This was observed at the level of total numbers of differentially expressed genes (DEGs) and proportions of these genes that were up-regulated, and applies to both mating and reproductive maturation. ‘Failed Reproductive’ queens were the most distinct phenotype, associated with the highest number of DEGs (1,578) and two networks of co-expressed genes. Mating status influenced gene expression the least, followed by the transition between the two successful phenotypes (mating to reproductive maturation) and reproductive maturation. However, this pattern was not mirrored in terms of functional specialisations, for Gene Ontology (GO) terms, KEGG pathways and co-expression networks associated with DEGs. Out of the 21 highly connected (hub) genes associated with co-expression networks, 9 are involved in neural processes and 4 are regulators of gene expression. This study shows that different life-history transitions trigger distinct molecular profiles, within a single caste of a eusocial insect. Failure to surmount key life-history transitions has the largest effect on a queen’s neurogenomic state, and it triggers a massive overall up-regulation of gene expression. Hence, failure is an important outcome that must be taken into account when analysing the molecular regulation of important life-history transitions.

Dataset Information

Successes and Failures of Static Aptamer-Target 3D Docking Models.

Publications

Successes and Failures of Static Aptamer-Target 3D Docking Models.

Similar Datasets

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