Natural quinoxalins to replace semi-synthetic and synthetic alternatives such as pesticides

An in silico study

Authors

DOI:

https://doi.org/10.24979/ambiente.v1i1.928

Keywords:

pharmacokinetics, Benzopyrazines, toxicity

Abstract

The incorrect use of pesticides in pest control has generated contamination of groundwater beds, food contamination, accumulation in beef cattle tissue, as well as human contamination resulting in the appearance of pathologies. The quinoxaline core has a great potential for medicinal chemistry, being present in several natural and synthetic products that have biological activity and with low toxicity. It is proposed to use naturally occurring quinoxalins to replace the use of toxic synthetic alternatives currently used as pesticides. Five semi-synthetic quinoxalins, two synthetic and four of natural origin were evaluated. Their respective two-dimensional structures were obtained from PubChem ©. The physicochemical properties such as Ph and the pharmacokinetic properties of absorption, distribution, metabolism, excretion and toxicity (ADMET) were calculated for the substances on the admetSAR online server and evaluated for the drug similarity parameter. Synthetic and semi-synthetic substances were better absorbed and distributed by the body, presenting a low rate of metabolism and impaired excretion.. It is concluded that natural quinoxalins are important alternatives as pesticides, however, further studies are still needed to determine the impact that these substances have in the face of uncontrolled exposure.

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Author Biographies

  • Daniela Ribeiro Alves, State University of Ceará

    She is currently a PhD student in Natural Sciences at the State University of Ceará. She holds a Doctorate (2019) and Master's (2015) in Veterinary Sciences and a Specialization in Biochemistry and Molecular Biology Applied to the Health Area (2013) by the same institution. Graduated in Specific Degree in Biology (2008) by the State University Vale do Acaraú. She was a Professor at the Ceará Department of Education and the Maracanaú City Hall. She has some experience in the field of Natural Products Chemistry, Biochemistry, Biology of Microorganisms and Molecular Biology.

  • Profa. Dra. Selene Maia de Morais, State University of Ceará

    He has a degree in Industrial Chemistry from the Federal University of Ceará, a master's degree in Organic Chemistry from the Federal University of Ceará and a doctorate in Chemistry - University of London (1991). She did a postdoctoral internship at the University of Aveiro (2015). She was a professor at the Federal University of Ceará until 1996, in undergraduate and graduate courses, exercising the positions of Coordinator of the Chemistry Course and Director of the Laboratory of Natural Products. She is currently a Full Professor at the State University of Ceará (UECE) and a CNPq productivity fellow. She was coordinator of the Chemistry Course at UECE, participated in the Post-Graduate Program in Physiological Sciences and currently advises students in the Doctoral Courses in Biotechnology at RENORBIO, the Post-Graduate Program in Veterinary Sciences and the Academic Master in Natural Resources (MARENA ). She was Coordinator of MARENA and Doctorate in Biotechnology at UECE. She participates in the FUNCAP Research Chamber, being an ad-hoc consultant to FAPEMA and FAPEPI. He has experience in the Chemistry of Natural Products area, acting mainly in the isolation and structural determination of natural organic compounds and in the evaluation of their biological properties as antioxidant, leishmanicide, antiviral against the Dengue virus, antimicrobial, larvicide against Aedes aegipty, among others, working in together with researchers from the Veterinary Medicine, Biology and Medicine Courses. She is a reviewer for several national and international journals. She also works in the area of ​​synthesis of derivatives of natural products and evaluation of the structure x activity relationship.

  • Prof. Dr. Emmanuel Silva Marinho, State University of Ceará

    Graduated in Chemistry from the Federal University of Ceará, master's and doctorate in Biochemistry from the Federal University of Ceará. He is currently an Adjunct Professor at the State University of Ceará and based at the Faculty of Philosophy Faculty Dom Aureliano Matos / FAFIDAM. He is a professor of Physics and Chemistry in the Chemistry Degree course. He was coordinator of the degree course in chemistry in the period 2015 to 2017 and from 2018 to 2019, respectively. Currently he coordinates the degree course in computing and the Group of Theoretical and Electrochemical Chemistry (GQTE). The research topics of interest are associated with the areas of physical chemistry, with an emphasis on Theoretical Chemistry and bioinformatics. Antioxidants, adsorption, molecular spectroscopy, reaction mechanism, simulation of electronic and structural properties of molecules of biological and environmental interest through ab initio and DFT calculations are the researches of interest in the field of computational theoretical chemistry. Molecular docking, molecular dynamics, protein modeling are the research topics in the area of ​​Bioinformatics.

References

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Published

2021-08-31

Issue

2021: Dossier: 1st Environment and Energy Symposium (SiMAE)

Section

Dossiers

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Copyright (c) 2021 Daniela Ribeiro Alves, Profa. Dra. Selene Maia de Morais, Prof. Dr. Emmanuel Silva Marinho

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How to Cite

Natural quinoxalins to replace semi-synthetic and synthetic alternatives such as pesticides: An in silico study. Ambiente: Gestão e Desenvolvimento, [S. l.], v. 1, n. 1, 2021. DOI: 10.24979/ambiente.v1i1.928. Disponível em: https://periodicos.uerr.edu.br/index.php/ambiente/article/view/928. Acesso em: 21 feb. 2026.

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