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"3-Chymotrypsine-Like Protease (3CLpro) adalah enzim yang memiliki fungsi utama dalam siklus hidup Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Enzim ini dapat digunakan sebagai target protein untuk mencari obat baru. Tanaman herbal diharapkan memiliki kontribusi besar dalam pencegahan dan pengobatan Corona Virus Disease 2019 (COVID-19), karena banyak tanaman herbal mungkin memiliki afinitas yang kuat terhadap 3CLpro dalam pengobatan COVID-19. Tujuan dari penelitian ini adalah untuk menguji aktivitas penghambatan, komponen fitokimia, dan antioksidan ekstrak sembilan tanaman herbal yang diekstraksi dengan metode Ultrasound Assisted Extraction (UAE) yang berpotensi menghambat rekombinan SARS-CoV-2 3CLpro secara in vitro. Sebagai hasilnya, dapat digunakan untuk menemukan kandidat obat baru untuk terapi COVID-19. Penentuan aktivitas antioksidan menggunakan metode DPPH dan ABTS, total polifenol dan total flavonoid menggunakan metode Folin Ciocalteu dan quercetin. Dari sembilan tanaman herbal yang diuji, daun Jamblang (Syzygium cumini) memiliki aktivitas penghambatan paling aktif dengan nilai penghambatan 3CLpro (IC50 = 226 μg/ml) dengan total polifenol 413±1,83 mg GAE/g ekstrak dan total flavonoid sebesar 12,09 ±0,03 mg QE/g ekstrak. Pengukuran aktivitas antioksidan dengan DPPH diperoleh nilai IC50 sebesar 3,75 ± 0,01 μg/ml, dan dengan ABTS diperoleh nilai IC50 4,43±0,06 μg/ml. Hal ini menunjukkan bahwa daun Jamblang bisa menjadi sumber potensial anti-COVID.

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The 3-chymotrypsin-like protease (3CLpro) is an enzyme that has a major function in the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) life cycle. It has the potential to be used as a protein target in the search for novel medications. Herbal plants contribute to the prevention and treatment of the 2019 coronavirus disease (COVID-19), as many of them might have a strong affinity for 3CLpro in the treatment of COVID-19. This study was aimed at screening nine herbal plant extracts for their potential in inhibiting recombinant SARS-CoV-2’s 3CLpro, as well as determining the phytochemical components and antioxidant activity of the most effective extract. Extracts were prepared from Phyllanthus niruri, Sonchus arvensis, Clitoria terntea, Caesalpinia sappan, Syzygium polyanthum, Psidium guajava, Averrhoa carambola, Andrographis paniculata, and Syzygium cumini. The extracts were used to perform the 3CLpro enzyme inhibition assay. The total phenolic content (TPC) and total flavonoid content (TFC) were determined from the extract with the most inhibitory activity. The DPPH (1,1-diphenyl-2-picrylhydrazyl) and ABTS (2,2'-azinobis [3-ethylbenzothiazoline-6-sulphonic acid]) methods were utilized for estimating the antioxidant activity of the extract. From the nine herbal plants screened, Syzygium cumini had the most effective inhibitory activity with a value of 3CLpro (IC50 = 226 μg/ml). The TPC and TFC were 413±1.83 mgGAE/g extract and 12.091±0.037 mgQE/g extract, respectively. The IC50 values for the antioxidant activity recorded for the DPPH and ABTS methods were 3.75±0.0149 and 4.43±0.06 μg/ml, respectively. The findings of this study suggest that Syzygium cumini leaves could be a potential source of COVID-19 medication."

"Coronavirus Disease (COVID-19) merupakan pandemik penyakit global yang menyerang sistem pernapasan. Proses penemuan dan pengembangan obat baru untuk menanggulangi tingkat keparahan COVID-19 membutuhkan waktu yang lama. Mengingat banyaknya korban dalam pandemik ini, peneliti mencoba strategi menggunakan kembali obat (drug repurposing) yang telah disetujui FDA (Food and Drug Administration). Enzim 3CLpro (3-Chymotrypsin-Like Protease) berperan penting dalam replikasi dan transkripsi SARS-CoV-2. Penggunaan kembali obat dilakukan dengan pendekatan in silico menggunakan penapisan virtual berbasis farmakofor dari 95 ligan 3CLpro SARS-CoV-2 sebagai training set terhadap 1.328 molekul obat dari Pangkalan Data Obat FDA-approved dari BindingDB. Pembentukan model farmakofor, optimasi, dan penapisan virtual berbasis farmakofor dilakukan menggunakan LigandScout dan divalidasi dengan senyawa decoys dari A Directory of Useful Decoys: Enhanced (DUD-E). Metode tersebut divalidasi dengan nilai AUC100%, EF1%, EF5%, sensitivitas, dan spesifisitas. Optimasi model farmakofor yang digunakan untuk penapisan virtual menghasilkan tiga buah fitur farmakofor, yaitu Aromatic Ring (AR), Hydrogen Bond Acceptor (HBA), dan Hydrophobic (H). Senyawa kandidat (hits) yang memiliki kecocokan fitur farmakofor dengan ligan 3CLpro SARS-CoV-2 yaitu omeprazole, lansoprazole, docetaxel, silodosin, pyrvinium pamoate, ritonavir, mefloquine HCl, delavirdine mesylate, indapamide, dan lacosamide. Senyawa kandidat (hits) yang didapatkan berpotensi memiliki aktivitas terhadap 3CLpro SARS-CoV-2 sehingga dapat digunakan dalam pengobatan COVID-19.

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Coronavirus Disease (COVID-19) is a pandemic disease that attacks the respiratory system. The process of discovering and developing new drugs to cure the severity of COVID-19 could take long time. The strategy is to use drug repurposing on FDA-approved drugs. 3CLpro (3-Chymotrypsin-Like Protease) is an enzyme that plays an important role in the replication and transcription of SARS-CoV-2. Drug repurposing was carried out with in silico approach using pharmacophore-based virtual screening of 95 ligands of SARS-CoV-2 3CLpro as training set, screened on 1.328 drug molecules from FDA-approved Drug Database from BindingDB. Pharmacophore model, its optimization, and its virtual screening were performed using LigandScout and validated with decoys from DUD-E (A Directory of Useful Decoys: Enhanced). The method was validated with AUC100%, EF1%, EF5%, sensitivity, and specificity. The optimization of pharmacophore model resulted in three pharmacophore features, which are Aromatic Ring (AR), Hydrogen Bond Acceptor (HBA), and Hydrophobic (H). Hits compounds that matched the pharmacophore features of SARS-CoV-2 3CLpro ligands are omeprazole, lansoprazole, docetaxel, silodosin, pyrvinium pamoate, ritonavir, mefloquine HCl, delavirdine mesylate, indapamide, and lacosamide. These hits compounds are potentially active against SARS-CoV-2 3CLpro and can be repurposed for COVID-19 treatment.

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