Determination of pharmacological activity of bioactives in Allium sativum using computational analysis

Abstract

Introduction: Use of natural products for management of diseases has increased widely due to the belief that natural products are less toxic than conventional medicines. Natural products have been utilised for management of chronic diseases such as diabetes and cancers. Respiratory infections have also been managed using natural products. Allium sativum is one of the natural products that has been utilised in the management of SARS-CoV infections, diabetes and cancer. Methods: This study was aimed at screening bioactive agents in Allium sativum using computational analysis. The targets of the bioactive agents were predicted using SwissTargetPrediction tools. Molecular docking followed, where the docking energies of the bioactive agents to the targets were generated. The bioactive agents were analysed for pharmacokinetics properties using SwissADME as well as toxicity profiles using the ProTox II webserver. The docking scores, toxicities and pharmacokinetics profiles of the bioactive agents in Allium sativum were compared with those of reference compounds. Results: All the bioactives showed lower docking scores than the reference compounds. The bioactives, however, showed some activity on specific receptors such as carbonic anhydrases, cyclooxygenase and ghrelin. All the bioactives showed high gastrointestinal tract absorption and none violated Lipinski’s rule of five. Diallyl trisulphide was predicted to be most lethal, with an LD50 of 100mg/kg, while was the safest, with 8000mg/kg. Conclusions: In conclusion, bioactives showed lower docking scores than the reference compounds, therefore overall pharmacological activity could be attributed to synergy between the bioactives for a particular receptor.