Computational Study (In Silico) of the Antimicrobial and Toxicological Potential of Isoeugenol

Abstract

Abstract.The search for new compounds with antifungal activity has become very important, mainly due to the large increase of fungal infections and also the appearance of antifungal resistant strains available in the market, as well as for use for pest control. Medicinal plants represent an alternative for the substitution of these synthetic fungicides for natural products, since they have a large quantity and variety of secondary metabolites with biological properties, among them, phenylpropanoids. Therefore, the present study aims to investigate the in silico antimicrobial and toxicological potential of 2-Methoxy-4-propenylphenol (isoeugenol) through computational analysis. For this, the Prediction of Activity Spectra for Substances (PASS online), Molinspiration and Osiris software were used. PASS online showed that isoeugenol has the opportunity to present antiseptic (Pa: 0.571 and Pi: 0.009), antifungal (Pa: 0.492 and Pi: 0.032), antibacterial (Pa: 0.379 and Pi: 0.035), antimycobacterial (Pa: and Pi: 0.022) and antihelmintic (Pa: 0.335 and Pi: 0.028), mainly against nematoda (Pi: 0.562 and Pa: 0.009). Molinspiration showed that the phytoconstituent has good potential for oral bioavailability, with nDLH = 1, nALH = 2, mass = 164.2 Da and MOL2NET, 2017, 3, doi:10.3390/mol2net-03-xxxx 2 cLogP = 2.38. In the analysis with the Osiris program, it was demonstrated that isoeugenol has low irritant (1) and tumorigenic risk (1), and high mutagenic risk and high reproductive toxicity. In view of this instilled study, it was possible to verify that the compound is a potential candidate for in vitro and in vivo studies of antimicrobial and toxicological action and to prove the data obtained from the computational analysis. IntroductionThe occurrence of antifungal resistance cases used in clinical practice has made the search for new molecules with potential biological activity increasingly subject to studies related to antimicrobial activity [1][2]. Thus, the search for new substances capable of combating fungal infections, or even improving the action of antifungal agents commonly used in the clinic, may be a promising path to fight against resistance and reduce the limitations of conventional treatment, such as adverse effects and high toxicity [3], not only in human use, but also in pest control in agriculture.Alternatively, we have plants as sources of new biologically active compounds. The great quantity and diversity of secondary plant metabolites has been attracting the interest of researchers from different areas of science, who see in plants a promising source for the discovery of molecules with potential human use, with significant commercial value in the pharmaceutical, food, agronomic and cosmetic [4]. These studies are important for the discovery of compounds with biological activities, since their structural diversity of these substances is greater than that presented by most of the combinatorial strategies carried out on heterocyclic compounds [5]. These characteristics give these compounds a grea...