• 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


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 preci­sion (SP) and extra precision (XP). The screened molecules were ranked accordingly using glide score. Schrödinger 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, cleistanthin–A was derived as a better choice as an alternative for nicotine in smoke therapy.

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


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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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How to Cite
Lourthuraj, A. A., M. M. Selvam, B. Ravikrishnan, M. Vinoth, and W. Hopper. “ANALYSIS OF MOLECULAR DOCKING EFFICIENCY OF CLEISTANTHIN-A, AS AN ALTERNATIVE FOR NICOTINE ADDICTION”. International Journal of Pharmacy and Pharmaceutical Sciences, Vol. 10, no. 4, Apr. 2018, pp. 98-100, doi:10.22159/ijpps.2018v10i4.24637.
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