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Computational Studies and Molecular Dynamic Simulation to Design Lead Compounds for Hepatitis B Virus

1★, 1, 1, 1, 2, 2★ Corresponding author

  1. 1Badan Pengkajiandan Penerapan Teknologi, JL. MH. Thamrin 8, Jakarta 10340, INDONESIA.
  2. 2Puslit Kimia LIPI, Kawasan Puspiptek, Serpong, INDONESIA.

CORRESPONDENCE

Alfan Danny Arbianto

Badan Pengkajiandan Penerapan Teknologi, JL. MH. Thamrin 8, Jakarta 10340, INDONESIA.

alfan.danny@bppt.go.id

Received: 20-02-2018; Revised: 04-03-2018; Accepted: 13-05-2018.

Volume 10, Issue 2s · pp. s148-s152 · 2018 · DOI: 10.5530/jyp.2018.2s.31

ABSTRACT

Objective/Background: A novel approach to develop anti-Hepatitis B Virus (HBV) by computational studies is proposed.Methodology: It used active compounds as the standard ligand. There are six parameters such as docking score, molecular weight, log P, Polarizability, Polar Surface (2D) and Molecular Surface (3D) that analyzed by software. Result and Discussion: The result of virtual screening can be used as a reference to calculate IC50 prediction of quinine and Gallic acid derivative compounds. Optimization of compounds structure geometry was using software Marvin Sketch 6.0.1. Meanwhile, virtual docking process to HBV capsid Y132A mutant (PDB ID: 5E0I) was using Autodock4, Auto dock Vina, and Plant.Result: The lowest IC50 prediction is gallic acid (64.1 μM) that had hydrogen and polar interaction for 20 ns.Conclusion: These computational studies not only shed light on understanding the IC50 prediction of the replication of the viral core protein inhibition, but also the stability of each interaction that inhibits of the viral core protein replication.

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    Arbianto, A. D., f, F., Kusumaningrum, S., Jannah, R., Lotulung, P. D. N., & Hanafi, M. (2018). Computational Studies and Molecular Dynamic Simulation to Design Lead Compounds for Hepatitis B Virus. Journal of Young Pharmacists, 10(2s), s148-s152. https://doi.org/10.5530/jyp.2018.2s.31

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    © 2018 Author(s)

    This is an open access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License, which allows others to remix, tweak, and build upon the work non-commercially, as long as the author is credited and the new creations are licensed under the identical terms. CC BY-NC-SA 4.0