Uji molecular docking dan bioinformatika terhadap meniran (Phyllanthus niruri L.) sebagai antivirus SARS-CoV-2 dan antikanker serviks
DOI:
https://doi.org/10.22302/iribb.jur.mp.v90i1.477Keywords:
corilagin, cervical cancer, Phyllanthus niruri L., SARS-CoV-2Abstract
Abstract
The SARS-CoV-2 virus is a virus that emerged in late 2019 and has yet to find a cure. On the other hand, the incidence of cervical cancer in women continues to increase along with the emergence of cases of COVID-19 caused by SARS-CoV-2. Based on WHO data in 2020 stated that there were 107 per 72,314 cancer patients infected with SARS-CoV-2. Meniran (Phyllanthus niruri L.) is a herbaceous plant in Indonesia that has secondary metabolites derived from the tannin group, such as corilagin. This compound has the potential to be developed as an antiviral and anticancer agent. Thus, the purpose of this study was to determine the potential of corilagin in meniran herbs to act as an antiviral SARS-CoV-2 and cervical anticancer compared to the drug compounds molnupiravir and paclitaxel through the STITCH & STRING bioinformatics in silico test and molecular docking method. The results of the bioinformatics test of corilagin against the SARS-CoV-2 virus showed predictions of high protein binding to AGTR2 and ENPEP with a docking score of -10.9 and -9.9 kcal/mol, respectively. Meanwhile, cervical cancer cells showed the highest predicted protein binding to IL-10 and MAPK3 with a docking score of -10.5 and -10.8 kcal/mol. The docking score of molnupiravir against the COVID-19 virus protein, AGTR2, and ENPEP were -7.4 and -7.2 kcal/mol, respectively. The docking scores of paclitaxel for IL10 and MAPK3 were -8.2 and -8.9 kcal/mol, respectively. These values indicate that the activity of corilagin with proteins AGTR2, ENPEP, IL10, and MAPK3 has stronger affinity energy than the comparison drugs molnupiravir and paclitaxel. Thus, the corilagin compound from the tannin group in meniran (Phyllanthus niruri L.) has the potential to be developed and formulated as a treatment and prevention of SARS-CoV-2 antiviral and cervical anticancer.
[Keywords: corilagin, cervical cancer, Phyllanthus niruri L., SARS-CoV-2]
Abstrak
Virus SARS-CoV-2 merupakan virus yang muncul di akhir tahun 2019 dan belum ditemukan pengobatannya. Di sisi lain, terjadinya kasus kanker serviks pada wanita masih terus meningkat beriringan dengan munculnya kasus COVID-19 yang disebabkan oleh SARS-CoV-2. Berdasarkan data studi WHO tahun 2020 menyatakan bahwa terdapat 107 per 72.314 pasien kanker yang terinfeksi SARS-CoV-2. Meniran (Phyllanthus niruri L.) merupakan tanaman herba di Indonesia yang memiliki senyawa metabolit sekunder yang berasal dari golongan tannin seperti corilagin. Senyawa ini memiliki potensi untuk dikembangkan sebagai agen antivirus dan antikanker. Penelitian ini bertujuan untuk mengetahui potensi corilagin yang terkandung pada herba meniran sebagai antivirus SARS-CoV-2 dan antikanker serviks yang dibandingkan dengan senyawa obat molnupiravir dan paclitaxel melalui uji in silico bioinformatika STITCH & STRING serta metode molecular docking. Hasil uji bioinformatika corilagin terhadap virus SARS-CoV-2 menunjukkan prediksi pengikatan protein yang tinggi pada AGTR2 dan ENPEP dengan docking score -10,9 dan -9,9 kcal/mol. Sedangkan pada sel kanker serviks menunjukkan prediksi pengikatan protein tertinggi pada IL-10 dan MAPK3 dengan docking score -10,5 dan -10,8 kcal/mol. Docking score molnupiravir terhadap protein virus Covid-19, AGTR2 dan ENPEP adalah -7,4 dan -7,2 kcal/mol. Docking score paclitaxel terhadap IL10 dan MAPK3 adalah -8,2 dan -8,9 kcal/mol. Nilai tersebut menunjukkan aktivitas corilagin dengan protein AGTR2, ENPEP, IL10, dan MAPK3 memiliki energi afinitas yang lebih kuat dibandingkan senyawa obat pembanding molnupiravir dan paclitaxel. Sehingga, senyawa corilagin dari golongan tannin pada meniran (Phyllanthus niruri L.) memiliki potensi untuk dikembangkan dan diformulasikan sebagai pengobatan serta pencegahan antivirus SARS-CoV-2 dan antikanker serviks.
[Kata kunci: corilagin, kanker serviks, Phyllanthus niruri L., SARS-CoV-2]
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