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Journal : Bioinformatics and Biomedical Research Journal

The In Silico Analysis and Identification of Possible Inhibitor of H5N1 Virus: Compounds Analysis and Identification of Possible Neuraminidase Inhibitors Syafrudin, Syafrudin; Septiadi, Luhur; Alfaruqi, Nuri Thobibatus Shofia; Wahyudi, Didik; Kharisma, Viol Dhea
Bioinformatics and Biomedical Research Journal Vol. 1 No. 2 (2018): Volume 1 Issue 2
Publisher : Future Science

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Abstract

Fingerroot (Boesenbergia pandurata (Roxb.)) belongs to the family Zingiberaceae (Ginger). B. pandurata has pharmacological benefits such as neuroprotective, chemoprotective, anti-inflammatory, anti-angiogenic, antioxidant, an inhibitor of protease enzyme NS2B/NS3 dengue virus, Japanese encephalitis virus and swine flu virus (H1N1). This study aims to determine the most effective compounds from B. pandurata as neuraminidase inhibitors of H5N1 virus. The amino acid sequence for neuraminidase of avian influenza A virus subtype H5N1 of A/China/GD02/2006 was retrieved from protein sequence database at NCBI. Then, modeled by Swiss Model. Analyse of molecular docking was performed using PyRx and the interactions between neuraminidase inhibitors of H5N1 and B. pandurata active compound was analyzed by PyMol software and LigPlot+ software. From the 30 active compounds which have been docked, 4-hydroxypanduratin A, rubranine, boesenbergin B, boesenbergin A, 5,7-dimethoxyflavone, and tectochrysin had an equal or smaller free binding energy than control compound. 4-hydroxypanduratin A proved to be the most potent active compound as a neuraminidase inhibitor (NA 1) because it has the most negative binding energy and the same amino acid binding residue with the control compound. Therefore, 4-hydroxypanduratin A is predicted to be used as inhibitors of neuraminidase in the H5N1 virus.
Co-Authors A Gani, A A. Gani, A. Gani Afianti, Linda Dwi Afiati, Lely Agung, Rendyansah ahmad yani Aju Tjatur Nugroho Krisnaningsih Alfaruqi, Nuri Thobibatus Shofia Anak Agung Istri Sri Wiadnyani Andriani, Disa Anjarani, Ajeng Viona Putri Annisa, Nenden Nur Anwar, Muhamad Syaeful Apita, Desma Hemaliyah Ardani, Edvi Gracia Ardy Prian Nirwana, Ardy Prian Auliantika, Dinda Helsa Baharudin Bambang Hermawan Bayyinatul Muchtaromah Budhi, Dono Setya Chairul Amriyah Dian Puspita Sari Dwi Gusmalawati Endang Sutariningsih Soetarto Endang Widyastuti Ervin Medianti Fadhila, Zulfa Nur Fatoni, Ilham Fitriyah Fitriyah Gusmiati, Lutfiana Hasanah Hadiani, Dimas Pratidina Puriastuti Hasan, M. Nur Hidayatullah, Rafi Fuzan Ilmi, Zahrobatul Lil Indivia, Imey Tamara Isna Arofatun Nikmah, Isna Arofatun Istiqomah, Safitri Nur Juwanita, Agnes Kharisma, Viol Dhea Kusuma, Eka Wisnu Leondro, Henny Lia Hapsari M. Dimas Yudi Witjaksono Manshur, umar Mauludyah, Rohmatul Mimi Salmawati Mose, Windi Muhammad Saefi Mujahidin Ahmad Munandar, Hanozanor Fadli Nawang, Pungky NURUL AZIZAH Oke Anandika Lestari Pratimasari, Diah Prihandini, Peni Wahyu PUDJI ASTUTI Purwandani, Safitri Putri, Sheli Feliyan Rahmawati, Valentina Indah Rodiyati Azrianingsih Ruri Siti Resmisari Rusdi, Nurhidaya Saputra, Dedech Muhammad Sari, Retno Komala sari, Sonya Permata Saroh, Dewi Septiadi, Luhur SEPTIANA SEPTIANA Septiani, Risma Dyah Setya, Adhi Kumoro Setyazi, Gama Stefanus Khrismasagung Trikusumaadi, Stefanus Khrismasagung Susilowati Susilowati SUYONO Suyono Suyono Syafe’I, Imam Syafrudin Syafrudin Syahran Wael Umi Fathonah, Yuliana Valent, Febriana Verawati, Liesta Wasehudin, Wasehudin Widyastuti, Dinda Yuli Arif Tribudi Yusianti Silviani Zahra, Desti