• 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



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


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.


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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


Adikari PR, Paul SB. Medicinally important plant Cleome gynandra: a phytochemical and pharmacological explanation. Asian J Pharm Clin Res 2018;11:21-9.

Nishteswar K, Unnikrishnan V. Herbal monotherapy of sidhasarasamhita. J Crit Rev 2016;4:12-6.

Ravindran AE, Thoppil JE. Phytochemical profiling and antibacterial efficacy screening of Aglaia malabarica sasidh. Int J Curr Pharm Res 2017;10:20-2.

Venkatachalam CD, Sengottian M, Sengodan T. Formulation and evaluation of polyherbal floating effervescence tablet containing Pedalium murex and Tribulus terrestris fruit extracts. Int J Appl Pharm 2017;9:10-5.

PA Crooks, MT Bardo, LP Dwoskin. Nicotinic receptor antagonists as treatments for nicotine abuse. Adv Pharmacol 2014;69:513-51.

Merugu R, Singh KV. Molecular docking of amitriptyline to ceruloplasmin, retinol-binding protein and serum albumin. Asian J Pharm Clin Res 2018;11:169-75.

Kalamida D, Poulas K, Avramopoulou V, Fostieri E, Lagoumintzis G, Lazaridis K, et al. Muscle and neuronal nicotinic acetylcholine receptors structure, function and pathogenicity. FEBS J 2007;274:3799-845.

Sine SM, Engel AG. Recent advances in Cys-loop receptor structure and function. Nature 2006;440:448-55.

Grace B, David NL, Jerome H, Roderic GE, Michael LK. Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain. Proc Natl Acad Sci U S A 2010;107:14122-7.

Unwin N. Refined structure of the nicotinic acetylcholine receptor at 4AËš resolution. J Mol Biol 2004;346:967-89.

Govindachari TR, Sathe S, Viswanathan N, Pai BR, Srinivasan M. Chemical constituents of Cleistanthus collinus (Roxb.). Tetrahedron 1969;25:2815-21.

Lakshmi TG, Srimannarayana G, Subbha Rav NV. A new glycoside from Cleistanthus collinus. Curr Sci 1970;39:395-6.

Priyadharsini RP, Parasuraman SR, Raveendran R. Evaluation of the antihypertensive activity and alpha adrenergic receptor interaction of cleistanthins A and B. J Basic Clin Pharm 2014;5:109-14.

Parasuraman S, Raveendran R. Diuretic effects of cleistanthin A and cleistanthin B from the leaves of Cleistanthus collinus in wistar rats. J Young Pharm 2012;4:73-7.

Pradeep Kumar CP, Shanmugam G. Anticancer potential of cleistanthin A isolated from the tropical plant Cleistanthus collinus. Oncol Res 1999;11:225-32.

Meenakshi J, Shanmugam G. Cleistanthin A, a diphyllin glycoside from Cleistanthus collinus, is cytotoxic to PHA-stimulated (proliferating) human lymphocytes. Drug Dev Res 2000;51:187–90.

Sheng P, Hengji C, Lixiong G, Shaunglin C. Cleistanthin A inhibits the invasion and metastasis of human melanoma cells by inhibiting the expression of matrix metallopeptidase-2 and −9. Oncol Lett 2017;14:6217-23.

Ganesh K, Veeramachaneni K, Kranthi R, Leela MC, Jayakumar SB, Venkateswara BT. High-throughput virtual screening with e-pharmacophore and molecular simulations study in the designing of pancreatic lipase inhibitors. Drug Des Dev Ther 2015;9:4397-412.

Aggeliki P, Serdar D, Panagiota M, George K, Thomas M. Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies. J Mol Graph Model 2019;29:425-35.

Venkatachalam CM, Jiang X, Oldfield T, Waldman MJ. Ligand fit: a novel method for the shape-directed rapid docking of ligands to protein active sites. J Mol Graphics Model 2003;21:289-307.

Schr Odinger LLC. New York. The Glide 2.5 calculations used First Discovery, version 2.5021; 2003.

Eldridge MD, Murray CW, Auton TR, Paolini GV, Mee RP. Empirical scoring functions: The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. J Comput Aided Mol Des 1997;11:425-45.



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.



Original Article(s)