Identification of Potential Inhibitor for Nucleoprotein of Lassa Virus: A Combination of Virtual Screening, ADMET Studies and Pharmacophore Modeling
نویسندگان
چکیده
Lassa fever is an acute viral zoonotic illness caused by Lassa virus, a member of the Arenaviridae family and responsible for a severe hemorrhagic fever characterized by fewer, sour throat, muscle pain, nausea. In this work, we performed virtual screening against Nucleoprotein with entire 45 analogs compounds from Zinc Database using Auto Dock 4.2 software. These complexes were ranked according to their docking score, using methodology that was shown to achieve maximum accuracy. Finally we got six potent compounds with the best Auto dock docking Score. These six compounds were analyzed through Python Molecular Viewer for their interaction studies. From the docking result it was observed that ZINC79045769, ZINC04900951, ZINC21986245, ZINC75626110 have the lowest docking energy and thus have potential to inhibit the activity of nucleoprotein of Lassa virus. A 2-D pharmacophore was generated for these analogs using LigandScout to confirm it. A shared feature pharmacophore was also constructed that shows four common features (one hydrogen bond Donar, Two hydrogen bond Acceptor and one ionizable area) help compounds to interact with this enzyme.
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