Predictions of the Biological Effects of Several Acyclic Monoterpenes as Chemical Constituents of Essential Oils Extracted from Plants

Abstract

Acyclic terpenes are biologically active natural products having applicability in medicine, pharmacy, cosmetics and other practices. Consequently, humans are exposed to these chemicals, and it is necessary to assess their pharmacokinetics profiles and possible toxicity. The present study considers a computational approach to predict both the biological and toxicological effects of nine acyclic monoterpenes: beta-myrcene, beta-ocimene, citronellal, citrolellol, citronellyl acetate, geranial, geraniol, linalool and linalyl acetate. The outcomes of the study emphasize that the investigated compounds are usually safe for humans, they do not lead to hepatotoxicity, cardiotoxicity, mutagenicity, carcinogenicity and endocrine disruption, and usually do not have an inhibitory potential against the cytochromes involved in the metabolism of xenobiotics, excepting CYP2B6. The inhibition of CYP2B6 should be further analyzed as this enzyme is involved in both the metabolism of several common drugs and in the activation of some procarcinogens. Skin and eye irritation, toxicity through respiration and skin-sensitization potential are the possible harmful effects revealed by the investigated compounds. These outcomes underline the necessity of in vivo studies regarding the pharmacokinetics and toxicological properties of acyclic monoterpenes so as to better establish the clinical relevance of their use.

Screening and Evaluation of Children’s Sensitively Toxic Chemicals in New Mosquito Repellent Products Based on a Nationwide Investigation

“…For skin sensitivity assays, 10 ToxCast chemicals were skin-sensitive compounds. β-Caryophyllene (TEQ %: 8.5–96.7%) and linalyl acetate (TEQ %: 14.3–64.4%) were the major toxicity contributors being reported to be harmful to humans, i.e., skin and eye irritation, toxicity through respiration and skin-sensitization potential . In addition to the effects on the liver, vascular tissue, and skin, there were also some health effects on other tissues (Figure S7).…”

“…β-Caryophyllene (TEQ %: 8.5−96.7%) and linalyl acetate (TEQ %: 14.3− 64.4%) were the major toxicity contributors being reported to be harmful to humans, i.e., skin and eye irritation, toxicity through respiration and skin-sensitization potential. 56 In addition to the effects on the liver, vascular tissue, and skin, there were also some health effects on other tissues (Figure S7). The results of our study justify the need to quantify the contribution of each compound to the total toxicity in terms of biological activity and concentration so that we can develop appropriate management measures based on the main influencing factors.…”

Marine Prostanoids with Cytotoxic Activity from Octocoral Clavularia spp.

“…Only predictions with Pa > Pi could be considered possible for the particular test compound. According to the previous studies [13,14], we set the threshold as Pa > 0.7. Most of the compounds were predicted to show cytotoxicity for two human tumor cell lines, A2780cisR and PC-3, but only the in silico predictions of two compounds (2 and 8) were markedly different (Table S15).…”