Towards the development of natural product based anti-inflammatory therapy: Computational investigations to identify selective inhibitors

Background: Jasminum grandiflorum is a medical plant widely used in Ayurvedic herbal medicines in India. This plant is host to very novel medicinal potential molecules such as iridoids. Flavonoids and other small molecules are also elaborated by this plant. The present study was aimed to understand the computational inhibition of phytochemicals of Jasminum grandiflorum against anti-inflammatory molecular targets. Methods: The iridoids, flavonoids and all small molecules of Jasminum grandiflorum were categorized and subjected to molecular docking using Glide (Schrödinger Software suite) to assess the in silico anti-inflammatory potential of the compounds with molecular targets like COX1, COX2 and Prostaglandin E synthase (mPGES-1). Results: Among the tested compounds, the iridoids namely 10-hydroxy- ligstroside and 8-dehydroxy shanzhiside, the flavonoid butin-7-O-β-D-glucopyranoside and small molecules oleacein and 2-(3,4-dihydroxyphenyl)ethanol are predicted to exhibit  high anti-inflammatory properties due to their low binding energy and high docking score. The bioactive compounds of Jasminum grandiflorum have good binding interaction with targeted protein.&nbsp