Computational Design of a Biosensor Based On Silicon Dioxide Nanoneedles Selective To Fusarium Oxysporum Conference Paper uri icon

abstract

  • The idea of using silico dioxide nanoneedles (SIN) as a model of optical fibers as a sensor is today beneficial to detect molecules with applications in chemistry and biomedical areas. To perform a Fusarium oxysporum detector based on SIN, the need to know first a molecular analysis of the proteins of Fusarium and last analyses of the interactions with this and the SIN. Regarding the above, the present work performed the computational modeling of functionalized silicon dioxide nanoneedles with a biopolymer and evaluated their interactions with Fusarium proteins through computational methods. Fusarium oxysporum is a phytopathogen with some strain that causes vascular wilting, crown, and root rots in several crops [1]. The docking assays were a computational method that predicted the possible ligand (SIN) target (Fusarium protein) interaction. The selected target was a cutinase of F. oxysporum, an enzyme produced by the microorganism. Its primary function is to degrade the cellular wall of the plants that this infects [2]. The above protein was obtained from the protein data bank (PDB) with the PDB code 5AJH [3]. On the other hand, the selected ligands were the alginate, APTES, and APTES-alginate, which were modeled using the Avogadro package [4]. The docking assay was performed using the Molegro Virtual Docker (MVD) package [5] with the MoldockScore [6]. The results show a favorable target-ligand interaction. Regarding quantitative results, APTES was the better ligand, with a ligand efficiency (LE) of -5.75 kcal/mol, resulting in the more efficient ligand against F. oxysporum. © 2024, Avestia Publishing. All rights reserved.

publication date

  • 2024-01-01