Exploring the 5-lipoxygenase inhibitory potentials of gossypetin 8-glucuronide through in silico approach Exploring the 5-lipoxygenase inhibitory potentials of gossypetin 8-glucuronide through in silico approach

Abstract

On searching several life sciences directories and numerous pharmaceutical databases (PubMed, Google Scholar, etc.) regarding the possible anti-inflammatory roles of gossypetin, it was found that not much effort has been devoted by the global researchers with deep insights into the therapeutic targets such as COX-1, COX-2, 5-lipoxygenase (5-LOX), PLA2, TXA2, and PGDH. Inspiring from this fact, an initial exploration of inhibitory potentials of gossypetin (in the form of gossypetin 8-glucuronide) against an inflammatory target, 5-LOX was performed using the induced-fit molecular docking approach by employing the Glide module of the Schrodinger (Maestro 9.1) software. The dock poses revealed that the hydroxyl (-OH) group (referred to as 4’-hydroxy) situated on the aromatic ring attached with the 5-hydroxy-4H-chromen-4-one scaffold formed a single hydrogen bonding with the negatively charged amino acid residue Asp766 and demonstrated an impressive Glide docking score of ‒9.112 kcal/mol. This study will motivate the modern researchers of diverse backgrounds for the further explorations pertaining to the multifarious roles, molecular mechanism(s), interactions, applications, etc.