Journal of Young Pharmacists logo
Submit
Journal of Young PharmacistsACADEMIC PUBLISHING
Article

Molecular Dynamic Simulation Analysis on Marine Fungi Compounds Against EGFR and VEGFR-2 Inhibitory Activity in Non-Small Cell Lung Cancer

1, 1, 1★★ Corresponding author

  1. 1Faculty of Pharmacy, Universitas Indonesia, Depok, INDONESIA.

CORRESPONDENCE

Rezi Riadhi Syahdi

Faculty of Pharmacy, Universitas Indonesia, Depok, INDONESIA.

rezi.riadhi@farmasi.ui.ac.id

Received: 29-11-2017; Revised: 28-01-2018; Accepted: 14-03-2018.

Volume 10, Issue 2s · pp. S25-S31 · 2018 · DOI: 10.5530/jyp.2018.2s.6

ABSTRACT

Introduction: According to International Agency for Research on Cancer (IARC), the number of lung cancer patients has reached 1.8 million lives, and 85% of the number contribute to non-small cell lung cancer. In the past years, research on targeted therapy has been developed due to its efficacy and a small number of side effects. Research on marine fungi compounds has not been explored to non-small cell lung cancer therapy.Methods: This research uses molecular dynamics simulation method to marine fungi compounds that have been docked to EGFR (FU0015, FU0051, FU0202) and VEGFR-2 (FU0033) as antiproliferative and antiangiogenetic agent by inhibition activity using AutoDock and AMBER at 300K and 310K temperature using EGFR (Gefitinib, Erlotinib, and Imatinib) and VEGFR-2 (Nicotinamide and Vatalanib) as reference standards.Results: Molecular dynamics results for EGFR inhibitors at 310K shows the best MMGBSA free energy and hydrogen occupancy in FU0051 (-43.72 kcal/mol; 98.80%) followed by FU0202 (-31.64 kcal/mol; 43.35%), and FU0015 (-15.55 kcal/mol; 3.35%). FU0033 fungi as a material for VEGFR-2 inhibitor shows higher MMGBSA free energy in comparison to its reference standards and low hydrogen occupancy (0.15%) at 310K.Conclusion: This research shows that FU0051 and FU0202 have potential to be an antiproliferative agent candidate, hence in vitro test should be obtained.

KEYWORDS

Open in new tab

REFERENCES

As published

Showing references and in-text citations exactly as published.

    Cite this article

    SELECT FORMAT

    Yanuar, A., Chavarina, K. K., & Syahdi, R. R. (2018). Molecular Dynamic Simulation Analysis on Marine Fungi Compounds Against EGFR and VEGFR-2 Inhibitory Activity in Non-Small Cell Lung Cancer. Journal of Young Pharmacists, 10(2s), S25-S31. https://doi.org/10.5530/jyp.2018.2s.6

    Copyright and licence

    © 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