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

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 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, Schrödinger tool, Molecular docking, nAChR

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About this article

Title

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

Keywords

Nicotine, Cleistanthin-A, Schrödinger tool, Molecular docking, nAChR

DOI

10.22159/ijpps.2018v10i4.24637

Date

01-04-2018

Additional Links

Manuscript Submission

Journal

International Journal of Pharmacy and Pharmaceutical Sciences
Vol 10, Issue 4, 2018 Page: 98-100

Online ISSN

0975-1491

Authors & Affiliations

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

M. Masilamani Selvam
Department of Biotechnology, Sathyabama Instittue of Science and Technology, Chennai, India,
India

Bharathi Ravikrishnan
Guru Nanak College
India

M. Vinoth
Department of Biotechnology, Hindustan College of Arts & Science, Chennai, India,
India

Waheeta Hopper
Department of Bioinformatics , School of Bioengineering, Faculty of Engineering & Technology, SRM Institute of Science & Technology, Kattankulathur, Chennai, India
India


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