In Silico and In Vitro Studies of Terpenes from the Fabaceae Family Using the Phenotypic Screening Model against the SARS-CoV-2 Virus

Natália Ferreira de Sousa; Gabrielly Diniz Duarte; Carolina Borsoi Moraes; Cecília Gomes Barbosa; Holli-Joi Martin; Nail N. Muratov; Yuri Mangueira do Nascimento; Luciana Scotti; Lúcio Holanda Gondim de Freitas-Júnior; José Maria Barbosa Filho; Marcus Tullius Scotti

doi:10.20944/preprints202406.0716.v1

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preprints.org > chemistry and materials science > medicinal chemistry > doi: 10.20944/preprints202406.0716.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

In Silico and In Vitro Studies of Terpenes from the Fabaceae Family Using the Phenotypic Screening Model against the SARS-CoV-2 Virus

Natália Ferreira de Sousa

Gabrielly Diniz Duarte

Carolina Borsoi Moraes

Cecília Gomes Barbosa

Holli-Joi Martin

Nail N. Muratov

^* ,

Yuri Mangueira do Nascimento

Luciana Scotti

Lúcio Holanda Gondim de Freitas-Júnior

José Maria Barbosa Filho

Marcus Tullius Scotti

Version 1 : Received: 10 June 2024 / Approved: 11 June 2024 / Online: 11 June 2024 (18:23:01 CEST)

How to cite: Sousa, N. F. D.; Duarte, G. D.; Moraes, C. B.; Barbosa, C. G.; Martin, H.-J.; Muratov, N. N.; Nascimento, Y. M. D.; Scotti, L.; Freitas-Júnior, L. H. G. D.; Filho, J. M. B.; Scotti, M. T. In Silico and In Vitro Studies of Terpenes from the Fabaceae Family Using the Phenotypic Screening Model against the SARS-CoV-2 Virus. Preprints 2024, 2024060716. https://doi.org/10.20944/preprints202406.0716.v1 Sousa, N. F. D.; Duarte, G. D.; Moraes, C. B.; Barbosa, C. G.; Martin, H.-J.; Muratov, N. N.; Nascimento, Y. M. D.; Scotti, L.; Freitas-Júnior, L. H. G. D.; Filho, J. M. B.; Scotti, M. T. In Silico and In Vitro Studies of Terpenes from the Fabaceae Family Using the Phenotypic Screening Model against the SARS-CoV-2 Virus. Preprints 2024, 2024060716. https://doi.org/10.20944/preprints202406.0716.v1

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MDPI and ACS Style

Sousa, N. F. D.; Duarte, G. D.; Moraes, C. B.; Barbosa, C. G.; Martin, H.-J.; Muratov, N. N.; Nascimento, Y. M. D.; Scotti, L.; Freitas-Júnior, L. H. G. D.; Filho, J. M. B.; Scotti, M. T. In Silico and In Vitro Studies of Terpenes from the Fabaceae Family Using the Phenotypic Screening Model against the SARS-CoV-2 Virus. Preprints 2024, 2024060716. https://doi.org/10.20944/preprints202406.0716.v1

APA Style

Sousa, N. F. D., Duarte, G. D., Moraes, C. B., Barbosa, C. G., Martin, H. J., Muratov, N. N., Nascimento, Y. M. D., Scotti, L., Freitas-Júnior, L. H. G. D., Filho, J. M. B., & Scotti, M. T. (2024). In Silico and In Vitro Studies of Terpenes from the Fabaceae Family Using the Phenotypic Screening Model against the SARS-CoV-2 Virus. Preprints. https://doi.org/10.20944/preprints202406.0716.v1

Chicago/Turabian Style

Sousa, N. F. D., José Maria Barbosa Filho and Marcus Tullius Scotti. 2024 "In Silico and In Vitro Studies of Terpenes from the Fabaceae Family Using the Phenotypic Screening Model against the SARS-CoV-2 Virus" Preprints. https://doi.org/10.20944/preprints202406.0716.v1

Abstract

2019-n-CoV is the seventh coronavirus known to infect humans and cause serious illness, and due to its lethality there was a worldwide mobilization for the development of new drugs and new vaccines for Covid-19. Therefore, the present work aims to carry out a virtual screening of terpenes with potential anti SARS-CoV-2 activity. To perform the ligand-based virtual, a model was constructed regarding the compounds which already showed inhibitory activity of the SARS-CoV-2. The test series corresponded to terpenes isolated in the Fabaceae Family. The compounds that were most likely to activity were subjected to Molecular Docking and the best poses obtained were subjected to Molecular Dynamics (MD) simulations carried. The molecules under study were submitted to in vitro evaluation to assess inhibitory activity of compounds against SARS-CoV-2 in a phenotypic screening model of the virus. The compounds selected by in silico screening corresponded to triterpenoids from the lupane series. In the in vitro test, both demonstrated activity against the SARS-CoV-2 virus. The virtual screening performed managed to identify the compounds with the highest probability of activity, as well as the most stable compounds, and the method used was validated by the in vitro study carried out.

Keywords

Virtual Screening; SARS-CoV-2; Natural products; Phenotypic screening; Fabaceae family

Subject

Chemistry and Materials Science, Medicinal Chemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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