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

    Published on:July/2018
    Journal of Young Pharmacists, 2018; 10(2s):S25-S31
    Original Article | doi:10.5530/jyp.2018.2s.6

    Arry Yanuar, Kinanti Khansa Chavarina, Rezi Riadhi Syahdi*

    Faculty of Pharmacy, Universitas Indonesia, Depok, INDONESIA.


    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.

    Key words: EGFR, Lung cancer, Marine fungi compounds, Molecular dynamics,VEGFR-2.

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