ANALYSIS OF MOLECULAR DOCKING EFFICIENCY OF CLEISTANTHIN-A, AS AN ALTERNATIVE FOR NICOTINE ADDICTION

A. Amala Lourthuraj; M. Masilamani Selvam; Bharathi Ravikrishnan; M. Vinoth; Waheeta Hopper

doi:10.22159/ijpps.2018v10i4.24637

Authors

A. Amala Lourthuraj Department of Biotechnology, Sathyabama Instittue of Science and Technology, Chennai, India,
M. Masilamani Selvam Department of Biotechnology, Sathyabama Instittue of Science and Technology, Chennai, India,
Bharathi Ravikrishnan Guru Nanak College
M. Vinoth Department of Biotechnology, Hindustan College of Arts & Science, Chennai, India,
Waheeta Hopper Department of Bioinformatics , School of Bioengineering, Faculty of Engineering & Technology, SRM Institute of Science & Technology, Kattankulathur, Chennai, India

DOI:

https://doi.org/10.22159/ijpps.2018v10i4.24637

Keywords:

Nicotine, Cleistanthin-A, Nil, Molecular docking, nAChR

Abstract

Objective: The present research was aimed to understand the molecular docking efficiency of a plant-derived compound cleistanthin-A and a common ingredient in tobacco consumption nicotine with nicotinic acetylcholine receptor (nAChR).

Methods: The 3-D structure of nAChR was retrieved from the protein data bank (ID 5AFH). Ligand was obtained from the PUBCHEM. The in silico protocol comprised of three steps: high-throughput virtual screening (HTVS), standard preciÂsion (SP) and extra precision (XP). The screened molecules were ranked accordingly using glide score. SchrÃ¶dinger tool was used to perform the docking analysis.

Results: The binding efficiency of the nicotine and cleistanthin-A was found to be docked at the cys-cys loop of the receptor. Based upon the glide score and glide energy it can be reported that, nicotine binding can be inhibited by the binding of cleistanthin-A to the nAChR.

Conclusion: The docking efficiency of cleistanthin-A was good compared to nicotine towards nAChR. Hence, cleistanthinâ€“A was derived as a better choice as an alternative for nicotine in smoke therapy.

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Author Biography

A. Amala Lourthuraj, Department of Biotechnology, Sathyabama Instittue of Science and Technology, Chennai, India,

Research Scholar

Department of Biotechnology

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