Computer aided screening of natural products in search of lead molecules for design and development of potent anti-inflammatory agents

The aim of this study was to examine correlation between anti-inflammatory activity and molecular properties of the ten selected natural products in search of a lead compound through Molinspiration, Osiris and PASS cheminformatics software. Ten naturally occurring natural products of diverse chemical classes which seem to be promising and potential candidate for the drug development or identification of lead molecules as anti-inflammatory drugs were selected for bioactivity prediction and drug likeness score on the basis of Lipinski’s rule of five. Aceclofenac and Hydrocortisone (cortisol) were used as reference standard for comparing the bioactivity score, molecular and pharmacokinetic properties of natural products. All the compounds except AKBA obeyed Lipinski’s rule of five. All natural products showed good bioactivity score for drug targets including nuclear receptor ligand and enzyme inhibition and thus expected to have excellent pharmacological activity in vivo. All the screened compounds except rosmarinic acid and lovastatin showed Pa values above 0.5 for possible anti-inflammatory activity by PASS software. The majority of the compounds are predicted to have low toxicity potential by Osiris online software. AKBA, celastrol and silybin emerged as potential candidates for the further research as their molecular properties, pharmacokinetic profile and toxicity potential were found to be better than the other tested compounds including standard anti-inflammatory drugs, cortisol and aceclofenac.