Seasonal variation of the composition of essential oils from <i>Piper cernuum</i> Vell and <i>Piper rivinoides</i> Kunth, ADMET study, DFT calculations, molecular docking and dynamics studies of major components as potent inhibitors of the heterodimer methyltransferase complex NSP16-NSP10 SARS COV-2 protein-Reference-Cited by-同舟云学术

Seasonal variation of the composition of essential oils from Piper cernuum Vell and Piper rivinoides Kunth, ADMET study, DFT calculations, molecular docking and dynamics studies of major components as potent inhibitors of the heterodimer methyltransferase complex NSP16-NSP10 SARS COV-2 protein

Published:2022-08-09 Issue: Volume: Page:1-19
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Alves Borges Leal Antonio Linkoln¹²,Fonseca Bezerra Camila³,Ferreira e Silva Andressa Kelly²,Everson da Silva Luiz⁴,Bezerra Lucas Lima⁵,Almeida-Neto Francisco Wagner⁵^ORCID,Marinho Emanuelle Machado⁵,Celedonio Fernandes Carla Freire⁶,Nunes da Rocha Matheus⁷,Marinho Marcia Machado¹⁸,Coutinho Henrique D. M.¹^ORCID,Barreto Humberto Medeiros²^ORCID,Rafaela Freitas Dotto Ana⁴,Amaral Wanderlei do⁹,Santos Hélcio Silva dos¹⁸,Lima-Neto Pedro de⁵,Marinho Emmanuel Silva⁷^ORCID

Affiliation:

1. Department of Biological Chemistry, Regional University of Cariri, Crato, Ceará, Brazil

2. Departament of Parasitology and Microbial, Federal University of Piauí, Teresina, Piauí, Brazil

3. Department of Antibiotics, Drug Planning and Synthesis Laboratory - LPSF, Federal University of Pernambuco, Recife, Pernambuco, Brazil

4. Postgraduate Program in Sustainable Territorial Development, Federal University of Paraná, Curitiba, Paraná, Brazil

5. Department of Analytical Chemistry and Physical Chemistry - UFC, PICI Campus, Federal University of Ceará, Fortaleza, Ceará, Brazil

6. Multi-User Laboratory for Research and Development, Antibody and Nanocorp Platform, Foundation Oswaldo Cruz-Fiocruz, Eusébio, Ceará, Brazil

7. Department of Chemistry, Group of Theoretical Chemistry and Electrochemistry, FAFIDAM Campus, State University of Ceará, Limoeiro do Norte, Ceará, Brazil

8. Chemistry Course, Laboratory of Natural Products and Synthesis and of Organic Compounds - LBPNSB, Betânia Campus, State University of Vale do Acaraú, Sobral, Ceará, Brazil

9. Department of Chemical Engineering, Curitiba, Federal University of Paraná, Curitiba, Paraná, Brazil

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2107072

Reference91 articles.

1. Gabedit-A graphical user interface for computational chemistry softwares

2. In silico study of the potential interactions of 4′-acetamidechalcones with protein targets in SARS-CoV-2

3. Piper cernuum Vell.: Chemical profile and antimicrobial potential evaluation

4. Discriminating between Drugs and Nondrugs by Prediction of Activity Spectra for Substances (PASS)

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