Avaliação da atividade anti Sars-cov-2 dos alcaloides extraídos de Pilocarpus Microfyllus (jaborandi): Um estudo in silico

Abstract

The pandemic caused by the new coronavirus (Sars-CoV-2) is considered one of the biggest public health problems in the world. Pilocarpus microphyllus, also popularly known as jaborandi, is a native Brazilian plant, whose leaves have a wide spectrum of alkaloids that can be extracted. Substances such as pilocarpine, epiisopiloturine and epiisopilosine are the major alkaloids that constitute this species, having a wide biological activity already proven. Research has already pointed to the use of alkaloids for the treatment of viral diseases, including infection caused by Sars-CoV-2. The present study aimed to evaluate the anti-Sars-CoV-2 potential, elucidating antiviral pharmacokinetic and pharmacodynamic parameters, in silico of pilocarpine, epiisopiloturine and epiisopilosine alkaloids present in P.microphyllus, in addition to studying the interaction of these alkaloids with non-structural proteins 6YYT (nsp12), 7K7P (nsp1), 2H85 (nsp14) and 7MC5 (nsp15) from SARS-CoV-2, thus characterizing it as an experimental study carried out through molecular docking. The three compounds demonstrated favorable antiviral pharmacological and pharmacodynamic characteristics to be used in the development of new therapeutic agents. EPIL showed the best minimum binding energy value with 6YYT protein (nsp12) equal to -8.3 kcal.mol-1

, but pilocarpine and EPI also showed good interactions with the other non-structural proteins of the virus tested. It is concluded that these alkaloids have minimum stability energies and that they can also inhibit the replication process of the new coronavirus, making them great candidates for antivirals.