Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile

Mayara dos Santos Maia
,
Francisco Jaime Bezerra Mendonça-Junior
* ,
Gabriela Cristina Soares Rodrigues
ORCID logo ,
Adriano Soares da Silva
ORCID logo ,
Niara Isis Pereira de Oliveira
,
Pablo Rayff da Silva
ORCID logo ,
Cícero Francisco Bezerra Felipe
,
Ana Pavla Almeida Diniz Gurgel
,
Anuraj Nayarisseri
ORCID logo ,
Marcus Tullius Scotti
ORCID logo ,
Luciana Scotti
Version 1 : Received: 13 June 2023 / Approved: 16 June 2023 / Online: 16 June 2023 (05:10:48 CEST)

A peer-reviewed article of this Preprint also exists.

Maia, M.S.; Mendonça-Junior, F.J.B.; Rodrigues, G.C.S.; Silva, A.S.; Oliveira, N.I.P.; Silva, P.R.; Felipe, C.F.B.; Gurgel, A.P.A.D.; Nayarisseri, A.; Scotti, M.T.; Scotti, L. Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile. Molecules 2023, 28, 6011. Maia, M.S.; Mendonça-Junior, F.J.B.; Rodrigues, G.C.S.; Silva, A.S.; Oliveira, N.I.P.; Silva, P.R.; Felipe, C.F.B.; Gurgel, A.P.A.D.; Nayarisseri, A.; Scotti, M.T.; Scotti, L. Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile. Molecules 2023, 28, 6011.

Abstract

Cancer is a multifactorial disease that continues to increase. Lignans are known to be important anticancer agents. However, due to the structural diversity of lignans, it is difficult to associate anticancer activity with a particular subclass. Therefore, the present study sought to evaluate the association of lignan subclasses with antitumor activity, considering the genetic profile of the variants of the selected targets. For this, predictive models were built against the targets tyrosine-protein kinase ABL (ABL), epider-mal growth factor receptor erbB1 (EGFR), histone deacetylase (HDAC), Serine/threonine-protein kinase mTOR (mTOR) and Poly [ADP-ribose] polymerase-1 (PARP1). Then, mapped single nucleotide polymorphisms and designed target mutations, and performed molecular docking with the lignans with the best predicted biological activity. The results showed more anticancer activity in the dibenzocyclooctadiene, furofuran and aryltetralin subclasses. The lignans with the best predictive values of biological activity showed varying binding energy results in the presence of certain genetic variants.

Keywords

lignans; cancer; single nucleotide polymorphisms; virtual screening

Subject

Medicine and Pharmacology, Pharmacy

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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