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

Sambhav Jain, Aditya Ganeshpurkar*, Nazneen Dubey

Shri Ram Institute of Technology-Pharmacy, Jabalpur, Madhya Pradesh, INDIA.

Pharmacognosy Communications,2020,10,3,134-135.
DOI:10.5530/pc.2020.3.26
Published: July 2020
Type: Research Article

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.

Key words:Azadirachtaindic, Docking COX-2, Infections,Isomeldenin, Neem, Nimbandiol, NOs, Pain, β-sitosterol.

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