In silico molecular docking, PASS prediction and ADME/T analysis for finding novel COX-2 inhibitor from Heliotropium indicum

Abstract

Aim: Inflammation is a defensive mechanism of body that often links a number of fatal pathological circumstances. Progressive studies are in action worldwide to find drugs with better safety profile. Natural resources play a vital role in finding new drugs with lesser side effects. The current study was aimed to evaluate a commonly used medicinal plant Heliotropium indicum (family: Boraginaceae) to find compounds with therapeutic activity against inflammation. Methods: The compounds of H. indicum were docked onto COX-2 receptor using GOLD algorithm software. In addition, Lipinski’s rule, PASS prediction and ADME properties were analyzed using several online tools namely PASS and SwissADME. Post docking analysis was performed using Discovery studio software. Results: Molecular docking studies revealed that Methyl rosmarinate (66.59 kcal/mol) has high binding affinity against COX-2 receptor followed by 2,5-Dihydroxy-3-heptadecyl-1,4-benzoquinone (58.41 kcal/mol) and Naringenin-5-methyl ether (56.43 kcal/mol). Also it is notable that Methyl rosmarinate has suitable molecular properties and binding patterns with amino acid residues in the active site of enzyme. Conclusion: The pharmacokinetic information and molecular docking patterns of compounds obtained in this study can pave a way in developing novel COX-2 inhibitors having anti-inflammatory potential with safer pharmacokinetic and pharmacodynamics characteristics.