Molecular Docking of some Neem Constituents with COX-2 and NOs: An in silico Study

Abstract

Introduction: Azadirachta indica is commonly known as Neem, is found abundantly in India. This plant is used in the treatment of infections, pain and wounds.Methods: The aim of present study to investigate in silico molecular docking study used for three phytoconstituents β-sitosterol(22,23-Dihydrostigmasterol, Stigmast-5-en-3-ol, β -Sitosterin), isomeldenin and nimbandiol from Azadirachtaindica to identify whether these compounds interact with the COX-2 and NOs. The structure of neem constituents were downloaded from Pubchem and structure of enzymes/ proteins were obtained from protein data bank.Results: Among all the compounds β-sitosterol and nimbandiol showed best docking score.Conclusion: Further cell culture-based studies might ensure the interaction of these constituents with COX-2 and NOs.

Keywords: Neem; Docking COX-2; NOs; Azadirachta indica is; Infections; Pain; β-sitosterol; Isomeldenin; Nimbandiol