Bioprospecção de potenciais farmacológicos e toxicológicos do monoterpeno 7-hidroxicitronelal: ensaios in silico.

Abstract

Essential oils of plants, as well as compounds derived from these oils like terpenes, have attracted increasing interest because of their antioxidant properties. 7-hydroxycytronellal is a monoterpene derived from citronellal, presenting molecular formula C10H20O2. The main objective of this work was to evaluate the in silico toxicological and pharmacological activities of monoterpene, among them the antioxidant activity, as well as the theoretical oral bioavailability profile. For this, in silico techniques were used through the following programs: PASS™ online, for evaluation of the theoretical pharmacological properties of the substance, Osiris™ for evaluation of the toxicological potential of monoterpene, and Molinspiration™ to evaluate the oral bioavailability profile of the compound. The results showed a broad spectrum of pharmacological activities in silico, among them antioxidant effect. Theoretical toxicological analysis, in turn, showed a probability that the substance has a considerable irritating effect. The theoretical oral bioavailability profile was considered adequate, since all the requirements established in the Lipinski rule of five were met. Thus, it can be concluded that monoterpene has antioxidant activity theoretical in silico, has good oral bioavailability and may present an irritant effect. However, more in vitro and in vivo studies should be performed to corroborate these activities.