STITCH, Physicochemical, ADMET, and In Silico Analysis of Selected Mikania Constituents as Anti-Inflammatory Agents

The Mikania genus has been known to possess numerous pharmacological activities. In the present study, we aimed evaluate interaction of 26 selected constituents species with (i) cyclooxygenase 2 (COX 2), (ii) human neutrophil elastase (HNE), (iii) lipoxygenase (LOX), matrix metalloproteinase ((iv) MMP and (v) 9), (vi) microsomal prostaglandin E synthase (mPGES 2) inhibitors using an in silico approach. species, namely mikamicranolide, kaurenoic acid, stigmasterol, grandifloric kaurenol, spathulenol, caryophyllene oxide, syringaldehyde, dihydrocoumarin, o-coumaric taraxerol, melilotoside, patuletin, methyl-3,5-di-O-caffeoyl quinate, 3,3′,5-trihydroxy-4′,6,7-trimethoxyflavone, psoralen, curcumene, herniarin, 2,6-dimethoxy quinone, bicyclogermacrene, α-bisabolol, γ-elemene, provincialin, dehydrocostus lactone, mikanin-3-O-sulfate, nepetin, were assessed based on docking action COX 2, HNE, LOX, 9, mPGES Discovery Studio (in case Autodock method was utilized). Moreover, STITCH (Search Tool for Interacting Chemicals), physicochemical, drug-likeness, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) analyses conducted utilizing web server, Mol-inspiration Studio, respectively. analysis revealed only six ligands (dihydrocoumarin, nepetin) that showed interactions proteins. Physicochemical seventeen complied well Lipinski’s rule. eleven hepatotoxic effects. Significantly, binding free energy estimation displayed ligand methyl-3, 5-di-O-caffeoyl quinate highest all target enzymes, excluding suggesting this may have efficacy as a non-steroidal anti-inflammatory drug (NSAID). current study presents better understanding how is used traditional medicinal plant. Specifically, plant are potential inhibitor against treatments acute and/or chronic inflammatory diseases.