Virtual Screening of Molecular Properties and Bioactivity Score of Boswellic Acid Derivatives in Search of Potent Anti-Inflammatory Lead Molecule.

ABSTRACT

The aim of this study was to examine correlation between anti-inflammatory activity and molecular properties of the Boswellic acid derivatives in search of a lead compound through molinspiration cheminformatics software. Twelve naturally occurring and semisynthetic derivatives of Boswellic acid were selected for bioactivity prediction and drug likeness score on the basis of Lipinski’s rule. Aceclofenac and Hydrocortisone (cortisol) were used as reference standard for comparing the molecular properties and bioactivity score. None of the compounds fulfilled Lipinski’s rule as their Milog P score was above 5 suggesting these compounds are highly lipophilic with very poor aqueous solubility. All the screened compounds had minimum one and maximum three violations of Lipinski rule. BA and its derivatives showed good bioactivity score for drug targets including nuclear receptor ligand, protease inhibitor and enzyme inhibition and thus expected to have excellent pharmacological activity in vivo. The results of this study justify their topical application in arthritic conditions but some structural modifications in order to make the compound more polar will definitely improve oral bioavailability and thus the usefulness and therapeutic efficacy of BAs. Among all the boswellic acid derivatives, only compound number 2 is predicted to be orally active and is considered as a potential candidate for the further research as its bioactivity score due to high affinity for various drug targets was better than the standard (Cortisol and Aceclofenac) as well as among other tested compounds.