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Published on:June 2018
Indian Journal of Pharmaceutical Education and Research, 2018; 52(3):514-524
Research Article | doi:10.5530/ijper.52.3.59

Energy Based Pharmacophore Modelling and Docking Studies for Determining Potent Inhibitor Against M2 Proton Channel of Influenza Virus

Authors and affiliation (s):

Rohini Kanagavelu, Shinny Sunny, Preethi Balasundaram, Ramanathan Karuppasamy, Shanthi Veerappapillai*

Department of Biotechnology, School of Bio Sciences and Technology, Vellore Institue of Technology, Vellore, Tamil Nadu, INDIA.


M2 protein, a crucial glycoprotein present on the viral envelope of Influenza A virus plays an important role in the replication and budding of influenza A virus in the host organism. Due to its primal role in the life cycle of influenza A virus, it is targeted by many potent drugs like amantadine and rimantadine. The emergence of M2 protein mutants in the recent years has rendered these drugs ineffective. Keeping this in our minds, an investigation was performed to determine potent inhibitors of M2 protein using computational strategies like e-pharmacophore based virtual screening and molecular docking. A three dimensional pharmacophore model was generated based on the chemical features using PHASE module of Schrödinger Suite. Subsequently, molecules with same pharmacophoric features were screened from a total of 8621 molecules available in the DrugBank database using the generated pharmacophore hypothesis. This was followed by molecular docking of the screened molecules using three methodologies namely HTVS, SP and XP. Ligand filtration was also done to obtain an efficient collection of hit molecules by analysing pharmacokinetic properties by using Qikprop module. Consequently, our study ascertained nine molecules namely, DB00374, DB00770, DB05015, DB08868, DB00631, DB00983, DB01262, DB00837 and DB01048 which were found to possess anti-viral properties. It is also worth mentioning that antiviral activity of these compounds has been previously reported in recent literature.

Key words: Influenza A virus, M2 protein, E-Pharmacophore model, Virtual screening, DrugBank database.



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The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.


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