Penambatan Molekul dan Dinamika Molekul beberapa Fitokimia dari Acalypha Indica L. sebagai Inhibitor Matriks Metalloproteinase9

Aiyi Asnawi, Ellin Febrina, Widhya Aligita, Anne Yuliantini, Arfan Arfan
10.25077/jsfk.10.1.62-70.2023

Abstrak


Berbagai efek farmakologis telah dikaji terhadap ekstrak dan islolat dari Acalypha Indica L. terutama terkait dengan aktifitas anti kanker. Matrix metalloproteinases MMP9 merupakan contoh yang sangat baik dari kelompok proteinase terpenting yang terlibat dalam sel metastatic/kanker. MMP9 telah dikaitkan dengan berbagai macam penyakit, termasuk sistem pernapasan, sistem autoimun, dan bahkan kanker. Maka dari itu, makalah ini bertujuan untuk mendapatkan senyawa pemandu dari beberapa fitokimia Acalypha Indica L. yang bertanggung jawab dalam migrasi sel dengan menggunakan penambatan molekul dan dinamika molekul. Ligan ditambatkan ke situs aktif struktur kristal MMP9 (PDB ID: 5UE4) menggunakan aplikasi AutoDock Release 4.2.6. Proses penambatan molekul divalidasi dengan melakukan penambatan ulang ligan alami pada sisi aktif MMP9. Selanjutnya, menggunakan GROMACS dilakukan simulasi dinamika molekul (MD) ditandem dengan algoritma gmx_MMGBSA dan gmx_MMGBSA_ana untuk menghitung energi ikatan dan kontribusi residu terhadap terhadap kestabilan kompleks. Hasil menunjukkan hanya satu ligan dari 36 ligan yang dievaluasi tidak mampu berikatan dengan sisi aktif MMP9, dan enam dari ligan mampu mengikatnya lebih negatif daripada ligan alami. Kompleks dengan ligan S54 dan S56 yang memiliki energi paling negatif tetapi dari sisi parameter lainnya, kompleks S56 paling stabil. Dapat disimpulkan, g-sitosterol asetat (S56) memiliki potensi untuk berfungsi sebagai senyawa pemandu untuk MMP9

Kata Kunci


Acalypha indica L.; kanker; penambatan molekul; MD; MMP9

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Referensi


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DOI: https://doi.org/10.25077/jsfk.10.1.62-70.2023

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