In silico studies for assessing physicochemical, pharmacokinetic and cytotoxic properties of bioactive molecules identified by LC-MS in Aloe vera leaf extracts

The genus Aloe has been used as medicinal plants for many years; mainly reported to prevent diabetes, cancer and cardiovascular diseases, and it has been used as an ingredient in food supplements, cosmetic formulations and drug design. This study aimed to determine the physicochemical and pharmacological properties of the compounds determined in extracts obtained from the Aloe vera leaves. The extraction was realized by maceration using different solvents. The chemical profile was determined by liquid chromatography-mass spectrometry (LC-MS). The pharmacological and toxicologic properties (ADMET) were determined using SWISS ADME server. The cytotoxicity was also determined in silico using online server CLC-Pred. The findings revealed that aloenin B and aloenin 2′- p -coumaroyl-ester didn´t obey to Lipinski rule of five. For pharmacokinetic properties of selected molecules, results indicated that all compounds could be well absorbed in the intestine except aloenin, while all of them could not cross the brain blood barrier. The mitochondria is the oriented organelle for all tested compounds. In the term of metabolism, all molecules excluding aloe-emodin could be potential substrates for the CYP3A4 isoform. The results disclosed that all molecules could be an activator of UGT catalysis. Aloenin B and aloenin 2′-p-coumaroyl ester could be inhibitors of P-glycoprotein. In the elimination step, the data stated that all examined molecules could not inhibit OCT2 and MATE1. While all compounds were inhibitors of OATP1B3, aloenin and aloenin 2′- p -coumaroyl ester could inhibit BSEP and OATP2B. Inatoxicity approach, there is no carcinogenicity presented by all molecules. Aloe-emodin could provoke eye irritation, while aloe-emodin, aloin B and aloin A could cause mutagenesis, hepatotoxicity, respiratory, mitochondrial and nephro toxicities. To the best of our knowledge, the current research is the first report about the physicochemical, pharmacokinetic and cytotoxicity effect of molecules determined in Aloe vera leaves extracts.