Untitled

Abstract

The objective was to predict the binding affinity and energy of established phytochemicals as flavonoids (Kaempferol and Chlorogenic acid) of Nerium oleander compared to synthetic drug (Indomethacin) against two proinflammatory cytokine receptors especially interleukins through molecular docking and interaction along with druggability assessment of these small molecules. The software, PyRx (Version 0.8) for the structure-based virtual screening to know receptor-ligand binding affinity and energy. These interleukins as receptors were obtained (PDB IDs: 2NVH and 1P9M) from the European Protein Data Bank (PDBe) and the information on selected flavonoids (phytochemicals) and one synthetic ligand (Indomethacin) were obtained from PubChem database. The prediction of pharmacokinetics, bioavailability and druglikeness for these small molecules was done by using SwissADME online tool. Present computational prediction (molecular docking) indicates that favourable binding energy (Kcal/mol) was observed in Chlorogenic acid (-7.0) followed by Kaempferol (-6.8) while Kaempferol (-7.7) followed by Chlorogenic acid (-7.1) of N. oleander when compared to Indomethacin (-6.7) on IL-1β and IL-6 receptors.The pharmacokinetics, bioavailability and druglikeness predictions showed Kaempferol can be suitable drug candidate. Present in silico study by using software, the phytoligands Chlorogenic acid and Kaempferol of N. oleander may be considered as lead molecules to inhibit the activity of these interleukins while drug candidate may only be considered as Kaempferol, which may prevent inflammation and pain. In future, further functional (in vivo and in vitro) assay is suggested to validate the present predictive results.

Computational Investigation of Isoquinoline Alkaloid from the Stems of Tinospora Cordifolia against Polycystic Ovarian Syndrome

“…The compounds (BER, JAT, MAG, and PAL)were docked against the active site of the protein using molecular docking assessment (AutoDockVina). Post-docking assessments were performed using AutoDock Tools [11].…”