Statistical Interaction Analyses on AgamOBP1 - DEET/Icaridin Complex

21 October 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We performed a series of fragment molecular orbital (FMO) calculations on the droplet models of the complex formed between the mosquito (Anopheles gambiae) odorant binding protein (AgamOBP1) and two typical repellents (DEET and Icaridin). The interaction energies with the amino acid residues at the binding sites were then statistically evaluated and the differences between these two ligands were revealed.

Keywords

Fragment Molecular Orbital
FMO
Interaction analysis
MD sampling
DEET
Icaridin
Mosquito repellent
Odorant Binding Protein
OBP1

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