دورية أكاديمية
Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile.
| العنوان: | Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile. |
|---|---|
| المؤلفون: | Maia MDS; Department of Molecular Biology, Federal University of Paraíba, João Pessoa 58051-900, PB, Brazil., Mendonça-Junior FJB; Laboratory of Synthesis and Drug Delivery, State Universtiy of Paraiba, João Pessoa 58071-160, PB, Brazil.; Postgraduate Program in Natural Synthetic and Bioactive Products (PgPNSB), Federal University of Paraíba, João Pessoa 58033-455, PB, Brazil., Rodrigues GCS; Miriri Foods and Bioenergy S/A, Santa Rita 58300-970, PB, Brazil., Silva ASD; Program in Ecology and Environmental Monitoring, Federal University of Paraíba, João Pessoa 58059-900, PB, Brazil., Oliveira NIP; Program in Ecology and Environmental Monitoring, Federal University of Paraíba, João Pessoa 58059-900, PB, Brazil., Silva PRD; Postgraduate Program in Natural Synthetic and Bioactive Products (PgPNSB), Federal University of Paraíba, João Pessoa 58033-455, PB, Brazil., Felipe CFB; Postgraduate Program in Natural Synthetic and Bioactive Products (PgPNSB), Federal University of Paraíba, João Pessoa 58033-455, PB, Brazil., Gurgel APAD; Program in Cellular and Molecular Biology, Federal University of Paraíba, João Pessoa 58051-900, PB, Brazil., Nayarisseri A; In Silico Research Laboratory, Eminent Bioscience, Indore 452010, Madhya Pradesh, India., Scotti MT; Postgraduate Program in Natural Synthetic and Bioactive Products (PgPNSB), Federal University of Paraíba, João Pessoa 58033-455, PB, Brazil.; Laboratory of Cheminformatics, Health Sciences Center, Federal University of Paraíba, João Pessoa 58033-455, PB, Brazil., Scotti L; Postgraduate Program in Natural Synthetic and Bioactive Products (PgPNSB), Federal University of Paraíba, João Pessoa 58033-455, PB, Brazil.; Laboratory of Cheminformatics, Health Sciences Center, Federal University of Paraíba, João Pessoa 58033-455, PB, Brazil. |
| المصدر: | Molecules (Basel, Switzerland) [Molecules] 2023 Aug 11; Vol. 28 (16). Date of Electronic Publication: 2023 Aug 11. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: Basel, Switzerland : MDPI, c1995- |
| مواضيع طبية MeSH: | Genetic Profile* , Lignans*/pharmacology, Molecular Docking Simulation ; Histone Deacetylases ; TOR Serine-Threonine Kinases |
| مستخلص: | 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. To do so, predictive models were built against the targets tyrosine-protein kinase ABL (ABL), epidermal growth factor receptor erbB1 (EGFR), histone deacetylase (HDAC), serine/threonine-protein kinase mTOR (mTOR) and poly [ADP-ribose] polymerase-1 (PARP1). Then, single nucleotide polymorphisms were mapped, target mutations were designed, and molecular docking was performed 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. |
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| معلومات مُعتمدة: | #306798/2020-4 National Council for Scientific and Technological Development; Financing Code 001 Coordenação de Aperfeicoamento de Pessoal de Nível Superior; funding No. 04/2022, grant number #3783/2022-0 Fundação de Apoio à Pesquisa do Estado da Paraíba; FAPESQ; BLD-PDRP PB Fundação de Apoio à Pesquisa do Estado da Paraíba |
| فهرسة مساهمة: | Keywords: cancer; lignans; single nucleotide polymorphisms; virtual screening |
| المشرفين على المادة: | EC 3.5.1.98 (Histone Deacetylases) 0 (Lignans) EC 2.7.11.1 (TOR Serine-Threonine Kinases) |
| تواريخ الأحداث: | Date Created: 20230826 Date Completed: 20230828 Latest Revision: 20230829 |
| رمز التحديث: | 20230830 |
| مُعرف محوري في PubMed: | PMC10459202 |
| DOI: | 10.3390/molecules28166011 |
| PMID: | 37630263 |
| قاعدة البيانات: | MEDLINE |
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