Update Artikelilmiah: 42936

RIZQI ARIF MAULIDAH

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Abstrak (Bhs. Indonesia)

Salah satu protein penting yang menjadi target antikanker adalah protein Poly-(ADP ribose) polymerase (PARP). PARP membantu memperbaiki kerusakan DNA untai tunggal sehingga proses replikasi sel kanker dapat terus berlangsung. Inhibitor PARP secara selektif menginduksi kematian sintetik pada sel kanker serviks. Senyawa dalam buah takokak (Solanum torvum) seperti metil kafeat, solasodin, yamogenin, neochlorogenin, dan torvosida M dilaporkan memiliki aktivitas antikanker. Penelitian ini bertujuan untuk mengkaji interaksi senyawa aktif buah takokak terhadap protein PARP-1 pada kanker serviks secara in silico. Studi in silico melalui molecular docking dilakukan untuk mengetahui nilai energi ikatan dan jenis ikatan. Selanjutnya, senyawa dengan nilai energi ikatan terendah dan mengikat semua active site diuji melalui molecular dynamic. Hasil molecular docking menunjukkan nilai energi ikatan (kkal/mol) senyawa uji dari yang terendah yaitu neochlorogenin (-7,4), metil kafeat (-6,9), yamogenin (-6,4), solasodin (-5,1), dan torvosida m (-0,4). Ikatan hidrogen yang terjadi yaitu antara residu Tyr907 dengan neochlorogenin, Ser904 dan Gly863 dengan metil kafeat, serta Ser904 dengan solasodin. Sedangkan, interaksi hidrofobik terjadi antara residu Tyr907 dengan semua senyawa uji. Hasil molecular dynamic menunjukkan nilai RMSD neochlorogenin lebih rendah dibandingkan niraparib yaitu 1,276 Å. Nilai RMSF neochlorogenin lebih rendah pada residu Ser904 dibandingkan niraparib yaitu 0,606 Å. Nilai binding energy (kJ/mol) neochlorogenin (-39.704,479) dan metil kafeat (-40.212,995) mendekati nilai binding energy niraparib (-40.332,479). Berdasarkan hasil studi in silico, neochlorogenin dan metil kafeat mengikat active site dan berinteraksi stabil dengan PARP-1.

Abtrak (Bhs. Inggris)

One of the important proteins that is an anticancer target is the Poly-(ADP ribose) polymerase (PARP) protein. PARP helps to repair single-strand DNA damage, allowing the replication process of cancer cells to continue. PARP inhibitors selectively induce synthetic death in cervical cancer cells. Compounds in takokak fruit (Solanum torvum) such as methyl caffeate, solasodine, yamogenin, neochlorogenin, and torvoside M are reported to have anticancer activity. This study aims to examine the interaction of the active compounds of takokak fruit with the PARP-1 protein in cervical cancer through in silico studies. In silico studies through molecular docking were conducted to determine binding energy values and bond types. Subsequently, compounds with the lowest binding energy values that bind to all active sites were tested through molecular dynamics. The results of molecular docking show the binding energy values (kcal/mol) of the test compounds from the lowest to the highest: neochlorogenin (-7.4), methyl caffeate (-6.9), yamogenin (-6.4), solasodin (-5.1), and torvoside M (-0.4). Hydrogen bonds occur between the Tyr907 residue and neochlorogenin, Ser904 and Gly863 with methyl caffeate, as well as Ser904 with solasodin. Meanwhile, hydrophobic interactions occur between the Tyr907 residue and all test compounds. The results of molecular dynamics show that the RMSD value for neochlorogenin is lower than niraparib, namely 1.276 Å. The RMSF value for neochlorogenin is lower at the Ser904 residue compared to niraparib, which is 0.606 Å. The binding energy values (kJ/mol) for neochlorogenin (-39,704.479) and methyl caffeate (-40,212.995) are close to the binding energy value of niraparib (-40,332.479). Based on the results of in silico studies, neochlorogenin and methyl caffeate bind to the active site and interact stably with PARP-1.

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