DETERMINATION OF PHARMACOLOGICAL ACTIVITY OF BIOACTIVES IN ALLIUM SATIVUM USING COMPUTATIONAL ANALYSIS v1

Both qualitative and quantitative studies were done in this study. Quantitative data was generated in form of binding energies when binding of ligands to the receptors as well as probability scores in toxicity profiles predictions. Qualitative data was generated from pharmacokinetics predictions using SwissADME. This tool assessed the chance of a molecule to have drug–likeness, which is an important parameter when evaluating the chance of high bioavailability with oral drugs. Drug-likeness is the physico-chemical and structural features desired and SWISS ADME analysed these properties based on the Lipinski rule of five. Qualitative data therefore, was generated in form of ‘yes or no ‘in determining the inhibitors of the cytochrome P450 enzymes as well as substrates of p-glycoprotein efflux system.