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J Biomol Struct Dyn

Title:		"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"
Author(s):		Alves Borges Leal AL; Fonseca Bezerra C; Ferreira ES; Everson da Silva L; Bezerra LL; Almeida-Neto FW; Marinho EM; Celedonio Fernandes CF; Nunes da Rocha M; Marinho MM; Coutinho HDM; Barreto HM; Rafaela Freitas Dotto A; Amaral WD; Santos HSD; Lima-Neto P; Marinho ES;
Address:		"Department of Biological Chemistry, Regional University of Cariri, Crato, Ceara, Brazil. Departament of Parasitology and Microbial, Federal University of Piaui, Teresina, Piaui, Brazil. Department of Antibiotics, Drug Planning and Synthesis Laboratory - LPSF, Federal University of Pernambuco, Recife, Pernambuco, Brazil. Postgraduate Program in Sustainable Territorial Development, Federal University of Parana, Curitiba, Parana, Brazil. Department of Analytical Chemistry and Physical Chemistry - UFC, PICI Campus, Federal University of Ceara, Fortaleza, Ceara, Brazil. Multi-User Laboratory for Research and Development, Antibody and Nanocorp Platform, Foundation Oswaldo Cruz-Fiocruz, Eusebio, Ceara, Brazil. Department of Chemistry, Group of Theoretical Chemistry and Electrochemistry, FAFIDAM Campus, State University of Ceara, Limoeiro do Norte, Ceara, Brazil. Chemistry Course, Laboratory of Natural Products and Synthesis and of Organic Compounds - LBPNSB, Betania Campus, State University of Vale do Acarau, Sobral, Ceara, Brazil. Department of Chemical Engineering, Curitiba, Federal University of Parana, Curitiba, Parana, Brazil"
Journal Title:		J Biomol Struct Dyn
Year:		2023
Volume:		20220809
Issue:		13
Page Number:		6326 - 6344
DOI:		10.1080/07391102.2022.2107072
ISSN/ISBN:		1538-0254 (Electronic) 0739-1102 (Linking)
Abstract:		"Coronavirus disease (COVID-19) has the virus that causes the SARS-CoV-2 severe acute respiratory syndrome, which has reached a pandemic proportion, with thousands of deaths worldwide already registered. It has no standardized effective clinical treatment, arousing the urgent need for the discovery of bioactive compounds for the treatment of symptoms of COVID-19. In this context, the present study aimed to evaluate the influence of seasonality on the yield and chemical composition of the essential oils of Piper cernuum and Piper rivinoides as well as to evaluate the anti-SARS-CoV-2 potential of the major components of each oil by molecular docking and quantum chemical calculation (Density Functional Theory method), being possible indicate that the winter and autumn periods, the seasons of the year where it is possible to obtain the highest percentage of Piper cernuum and Piper rivinoides oils, respectively. Regarding the anti-SARS-Cov-2 potential, the present work showed that the dihydroagarofuran present in Piper cernuum, presented a strong interaction with amino acid residues from Mpro, presenting a potential similar to Remdesivir, a drug for clinical use. Regarding methyltransferase, dihydroagarofuran (Piper cernuum) and myristicin (Piper rivinoids) showed better affinity, with important interactions at the active site of the inhibitor Sinefugin, suggesting a potential inhibitory effect of the heterodimer methyltransferase complex NSP16-NSP10 SARS Cov-2. Molecular docking and molecular dynamics studies represent an initial step, being indicative for future in vitro studies of dihydroagarofuran and myristicin, as possible pharmacological tools for COVID-19.Communicated by Ramaswamy H. Sarma"
Keywords:		"Humans Molecular Docking Simulation SARS-CoV-2/metabolism Methyltransferases/chemistry Seasons Density Functional Theory *Oils, Volatile/pharmacology/chemistry *covid-19 *Piper/chemistry Molecular Dynamics Simulation Protease Inhibitors Covid-19 Essential;"
Notes:		"MedlineAlves Borges Leal, Antonio Linkoln Fonseca Bezerra, Camila Ferreira E Silva, Andressa Kelly Everson da Silva, Luiz Bezerra, Lucas Lima Almeida-Neto, Francisco Wagner Marinho, Emanuelle Machado Celedonio Fernandes, Carla Freire Nunes da Rocha, Matheus Marinho, Marcia Machado Coutinho, Henrique D M Barreto, Humberto Medeiros Rafaela Freitas Dotto, Ana Amaral, Wanderlei do Santos, Helcio Silva Dos Lima-Neto, Pedro de Marinho, Emmanuel Silva eng Research Support, Non-U.S. Gov't England 2022/08/10 J Biomol Struct Dyn. 2023 Aug-Sep; 41(13):6326-6344. doi: 10.1080/07391102.2022.2107072. Epub 2022 Aug 9"