IN SILICO STUDIES OF SOPHORAFLAVANONE G: QUANTUM CHARACTERIZATION AND ADMET
Journal: INTERNATIONAL JOURNAL OF RESEARCH -GRANTHAALAYAH (Vol.7, No. 11)Publication Date: 2019-11-29
Authors : David Lopes Santiago de Oliveira Emanuelle Machado Marinho Francisco Nithael Melo Lucio Marcia Machado Marinho Francisco Rogênio Da Silva Mendes Emmanuel Silva Marinho;
Page : 160-179
Keywords : ADMET; Flavonone; Pharmacokinetic; Quantum Study; Semi-Empirical; S. Flavescens.;
Abstract
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 semiempirical 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, betasecretase 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 threedimensional structure of Sophoraflavanone G and its biological activities.
Other Latest Articles
- EVALUATION OF PERFORMANCE MEASURES FOR IMPLEMENTATION OF TQM PRACTICES IN CEMENT INDUSTRY: A COMPARATIVE STUDY OF VINDHYA REGION
- EXPLORING GENDER REPRESENTATION: PATRIARCHAL PERPECTIVES FROM EFL SECONDARY SCHOOL TEXTBOOKS IN INDONESIA
- ANALYSIS OF THE EFFECT OF LEGAL SOCIOLOGY WITH LAW LOCATED IN SOCIETY
- 4.0 INDUSTRIAL REVOLUTION IN THE CONCEPT OF PANCASILA INDUSTRIAL RELATIONS AND THE DEVELOPMENT OF SKILLS AND COMPENSATION TO WORKERS
- REFLECTION OF GLOBAL VALUES IN ANTI-TORTURE IN THE CRIMINAL PROCEDURE CODE
Last modified: 2019-12-05 12:53:19