IN SILICO STUDIES OF SOPHORAFLAVANONE G: QUANTUM CHARACTERIZATION AND ADMET

David Lopes Santiago de Oliveira; Emanuelle Machado Marinho; Francisco Nithael Melo Lucio; Marcia Machado Marinho; Francisco Rogênio Da Silva Mendes; Emmanuel Silva Marinho

doi:10.29121/granthaalayah.v7.i11.2020.347

Authors

David Lopes Santiago de Oliveira Chemistry Department, State University of Ceará, Brazil
Emanuelle Machado Marinho Department of Analytical Chemistry and Physical-Chemistry, Federal University of Ceará, Brazil
Francisco Nithael Melo Lucio Chemistry Department, State University of Ceará, Brazil
Marcia Machado Marinho Department of Clinical and Toxicological Analysis, Federal University of Ceará, Brazil
Francisco Rogênio Da Silva Mendes Chemistry Department, State University of Ceará, Brazil
Emmanuel Silva Marinho Chemistry Department, State University of Ceará, Brazil

DOI:

https://doi.org/10.29121/granthaalayah.v7.i11.2020.347

Keywords:

ADMET, Flavonone, Pharmacokinetic, Quantum Study, Semi-Empirical, S. Flavescens

Abstract [English]

Currently, the search for new drugs with greater therapeutic potential and less side effects has been fostered by the advancement of the use of molecular modeling drugs, which in addition to supporting the full characterization of the molecule, allow simple algorithms to predict pharmacokinetic. In this context the present work aimed to perform the electronic / structural characterization, to evaluate the pharmacokinetic properties and to perform a virtual screening of the possible biological targets of Sophoraflavonone G, a promising flavonone, which presents several pharmacological properties. Sophoraflavanone G was geometrically optimized by semi-empirical quantum calculations, plot the MESP, identifying the nucleophilic sites. Using the boundary orbitals, it was possible to identify a greater tendency for electron donation in relation to Naringeni, with lower ionization potential, higher hardness and less softness. With respect to pharmacokinetics Sophoraflavonone G confirmed the safety of the compound for oral administration with good skin permeability, which allows applications in topical formulations. Presents indications for gastro intestinal absorption, as for possible interactions with biological targets, interaction with the estrogen receptor alpha, sodium / glucose co-transporter 2, beta-secretase 1, cyclooxygenase-1.The data obtained from an early stage for a comparative analysis between its analogues and fundamental for future studies of relationships between the three-dimensional structure of Sophoraflavanone G and its biological activities.

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