Virtual screening and molecular docking of structures with potential inhibitor of the ebolavirus glycoprotein

Authors

DOI:

https://doi.org/10.33448/rsd-v11i2.26034

Keywords:

EBOV GP; Virtual Screening; Docking molecular.

Abstract

Ebola is a disease caused by viruses of the ebolavirus genus that cause hemorrhagic fever with high human mortality. Symptoms of the infection include fever, headache, joint pain, diarrhea, vomiting and stomach pain. Unfortunately, there is still no effective treatment for this disease. This work aimed to perform a virtual screening of candidates with EBOV GP inhibition potential based on pharmacophores of 4 structures from the literature. The selected candidates underwent ADME analysis and later calculations of HOMO, LUMO and electrostatic potential map. 50 structures were obtained and after selection based on their ADME characteristics only 4 candidates were chosen. In the molecular anchoring process, the structure that presented the best binding energy was ZINC12 with -4.44 kcal.mol-1 and enzyme inhibition constant Ki equal to 555.9 µM. This result is fundamental, as it will subsidize other researches such as in vitro studies, or even application in real samples.

Author Biography

Ruan Sousa Bastos, Federal University of Pará; Research Group in Medicinal Chemistry and Biotechnology; Modeling and Computational Chemistry Laboratory

Graduated in Natural Sciences/Chemistry. Specialist in Biotechnology. Master in Medicinal Chemistry and Molecular Modeling. Participated in the Institutional Scholarship Program for Teaching Initiation - PIBID and in the Pedagogical Residency Program. He is currently Selective Professor of Chemistry at IFMA Campus Grajaú and Director and Communication of the Brazilian Association of Regional Chemistry Amapá-ABQ / AP. Member of the Research Group on Applied Computational Chemistry (UNIFAP) and of the Research Group on Medicinal Chemistry and Biotechnology - QUIMEBIO. Collaborating Professor at the Academic League of Genetics and Molecular Biology (LAGBIM). He has experience in the lines, Bioactive Compounds Planning, Chemical-Quantum Calculations, Molecular Modeling, Virtual Screening Based on Ligands, Molecular Docking, Medicinal Chemistry and Antibacterial Assays. Email: sonruanquimica@gmail.com

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31/01/2022

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FERREIRA, M. de L. de A. S.; BASTOS, R. S.; LIMA, L. R. de; BARBOSA, E. dos S. .; PASSOS, I. N. G.; SANTOS, C. B. R. dos; SOUZA, J. L. .; REGO, U. A. do. Virtual screening and molecular docking of structures with potential inhibitor of the ebolavirus glycoprotein. Research, Society and Development, [S. l.], v. 11, n. 2, p. e45311226034, 2022. DOI: 10.33448/rsd-v11i2.26034. Disponível em: https://rsdjournal.org/index.php/rsd/article/view/26034. Acesso em: 17 aug. 2022.

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