Title: Identification of novel neuraminidase inhibitors through e-pharmacophore based virtual screening

Authors: Rohini Kanagavelu; Shanthi Veerappapillai

Addresses: Department of Biotechnology, School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore – 632014, Tamil Nadu, India ' Department of Biotechnology, School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore – 632014, Tamil Nadu, India

Abstract: The surface protein of influenza virus, neuraminidase (NA), is believed to play a critical role in the release of new viral particle and thus spreads infection. Hence it has been considered as a possible drug target for influenza A virus infection. Despite the number of available drugs for influenza infection, the emergence of novel mutants has embellished more resistance to potent NA inhibitor. Therefore, in the present study an attempt has been made to discover potent inhibitors from ASINEX library of 467802 molecules through e-pharmacophore based virtual screening strategy. The results from our analysis along with available experimental evidences comprehend that BAS04358434 could be used as a promising candidate for NA inhibition. Moreover, the hit compound showed potent inhibitory activity against all the mutant structures considered in our analysis. Overall, we speculate that the outcomes of this research are of substantial prominence in the rational designing of novel NA inhibitors.

Keywords: neuraminidase; e-pharmacophore model; oseltamivir; PHASE module; enrichment analysis; GLIDE module; Prime MM-GBSA analysis; virtual screening; ASINEX database; Qikprop module.

DOI: 10.1504/IJCBDD.2020.111054

International Journal of Computational Biology and Drug Design, 2020 Vol.13 No.4, pp.359 - 377

Received: 29 Jan 2019
Accepted: 24 Apr 2020
Published online: 06 Nov 2020 *

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