Auxin

Panchal, Dixita; Mistry, Jemisha; Amin, Dhruti

doi:10.1007/978-1-0716-1724-3_32

Cited by 2 publications

(2 citation statements)

References 7 publications

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“…Auxins can be regarded as phytohormones, metabolically derived from L-Tryptophan, responsible for plant growth and development [7]. With Indole-3-acetic acid (IAA) being the most well-known example of such compounds, often deemed as the "master hormone" in plants [8].…”

Section: Introductionmentioning

confidence: 99%

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus in Silico Approaches

Prieto-Martínez,

Mendoza-Cañas,

Martínez-Mayorga

2024

Preprint

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Auxins are chemical compounds of wide interest, mostly due to their role in plant metabolism and development. Since the latter half of the XX century, synthetic auxins have been used as herbicides, presenting notable advantages, such as low toxicity in humans. As of today, extensive descriptions of syntetic and natural auxins have been made; yet studies centered on the molecular recognition process of auxins are scarce. Herein, we present a comprehensive in silico characterization of auxin receptor TIR1, using structure based methods to aid de novo design of putative ligands. In addition, we conducted binding site characterization using cosolvent molecular dynamics and enhanced sampling simulations with reference ligands. We also present a database of putative auxins and decoy compounds which can aid further studies focusing on synthetic auxin design. To the best of our knowledge, this study is the first of its kind focusing on TIR1.

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Section: Introductionmentioning

confidence: 99%

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus in Silico Approaches

Prieto-Martínez,

Mendoza-Cañas,

Martínez-Mayorga

2024

Preprint

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show abstract

“…Auxins can be regarded as phytohormones, metabolically derived from L-Tryptophan, responsible for plant growth and development [7]. Indole-3-acetic acid (IAA) is the most well-known example of such a compound, often deemed as the "master hormone" in plants [8].…”

Section: Introductionmentioning

confidence: 99%

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus In Silico Approaches

Prieto-Martínez,

Mendoza-Cañas,

Martínez-Mayorga

2024

Computation

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Auxins are chemical compounds of wide interest, mostly due to their role in plant metabolism and development. Synthetic auxins have been used as herbicides for more than 75 years and low toxicity in humans is one of their most advantageous features. Extensive studies of natural and synthetic auxins have been made in an effort to understand their role in plant growth. However, molecular details of the binding and recognition process are still an open question. Herein, we present a comprehensive in silico pipeline for the assessment of TIR1 ligands using several structure-based methods. Our results suggest that subtle dynamics within the binding pocket arise from water–ligand interactions. We also show that this trait distinguishes effective binders. Finally, we construct a database of putative ligands and decoy compounds, which can aid further studies focusing on synthetic auxin design. To the best of our knowledge, this study is the first of its kind focusing on TIR1.

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Auxin

Cited by 2 publications

References 7 publications

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus in Silico Approaches

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus in Silico Approaches

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus In Silico Approaches

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