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 was written by Alves 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. And the article was included in Journal of Biomolecular Structure and Dynamics.Formula: C11H12O3 This article mentions the following:
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. In this context, the present study aimed to evaluate the influence of seasonality on the yield and chem. 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 mol. docking and quantum chem. calculation (D. 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, resp. 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 clin. 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. Mol. docking and mol. dynamics studies represent an initial step, being indicative for future in vitro studies of dihydroagarofuran and myristicin, as possible pharmacol. tools for COVID-19. In the experiment, the researchers used many compounds, for example, 6-Allyl-4-methoxybenzo[d][1,3]dioxole (cas: 607-91-0Formula: C11H12O3).
6-Allyl-4-methoxybenzo[d][1,3]dioxole (cas: 607-91-0) belongs to dioxole derivatives. Dioxoles, particularly fluorinated dioxoles, are used as co-monomers to make polymers that find use in forming protective coatings for chemical resistance. Although benzodioxole is not particularly important, many related compounds containing the methylenedioxyphenyl group are bioactive, and thus are found in pesticides and pharmaceuticals.Formula: C11H12O3
Referemce:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem