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All Studies   Meta Analysis    Recent:   

Analisis in silico interaksi senyawa kurkuminoid terhadap enzim main protease 6LU7 dari SARS-CoV-2

Winih Kinasih et al., Duta Pharma Journal, doi:10.47701/djp.v3i1.2904
Jun 2023  
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In Silico study of the interaction between curcumin and its derivatives with the main protease enzyme from SARS-CoV-2. The compounds tested were curcumin, bisdemethoxycurcumin, and demethoxycurcumin. All compounds met the requirements of Lipinski's Rule of Five, indicating they have drug-like properties. Bisdemethoxycurcumin had the highest binding affinity (lowest docking score of -6.7 kcal/mol) to the protease, suggesting it is the most potent inhibitor of the enzyme. Bisdemethoxycurcumin shared the most amino acid residues with the reference ligand favipiravir. This suggests bisdemethoxycurcumin has potential as an antiviral agent against SARS-CoV-2 by inhibiting its main protease enzyme.
In Silico studies predict inhibition of SARS-CoV-2 with curcumin or metabolites via binding to the spike Note A, Nag, Moschovou, Kandeil, Singh (B), Boseila (and specifically the receptor binding domain Note B, Kant, Srivastava, Eleraky), Mpro Note C, Moschovou, Kandeil, Srivastava, Naderi Beni, Rajagopal, Rampogu, Sekiou, Singh, Winih Kinasih, Thapa, Bahun, Eleraky, Boseila, RNA-dependent RNA polymerase Note D, Singh (C), Eleraky, ACE2 Note E, Singh (B), Thapa, Alkafaas, nucleocapsid Note F, Hidayah, Suravajhala, and nsp10 Note G, Suravajhala proteins. In Vitro studies demonstrate inhibition of the spike Note A, Mohd Abd Razak (and specifically the receptor binding domain Note B, Goc (B)), Mpro Note C, Bahun, Guijarro-Real, Mohd Abd Razak, Wu, ACE2 Note E, Goc (B), and TMPRSS2 Note H, Goc (B) proteins. In Vitro studies demonstrate efficacy in Calu-3 Note I, Bormann, A549 Note J, Mohd Abd Razak, 293T Note K, Zhang, HEK293-hACE2 Note L, Nittayananta, Wu, 293T/hACE2/TMPRSS2 Note M, Septisetyani, Vero E6 Note N, Bormann, Eleraky, Kandeil, Leka, Mohd Abd Razak, Nittayananta, Singh, Teshima, Marín-Palma, and SH-SY5Y Note O, Nicoliche cells. Curcumin is predicted to inhibit the interaction between the SARS-CoV-2 spike protein receptor binding domain and the human ACE2 receptor for the delta and omicron variants Kant, decreases pro-inflammatory cytokines induced by SARS-CoV-2 in peripheral blood mononuclear cells Marín-Palma, and alleviates SARS-CoV-2 spike protein-induced mitochondrial membrane damage and oxidative stress Zhang.
Winih Kinasih et al., 30 Jun 2023, peer-reviewed, 3 authors. Contact: ahone.far02@gmail.com.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperCurcuminAll
ANALISIS IN SILICO INTERAKSI SENYAWA KURKUMINOID TERHADAP ENZIM MAIN PROTEASE 6LU7 DARI SARS-COV-2
Angkininta Ayu, Winih Kinasih, Fadilah Qonitah
Covid-19 merupakan penyakit yang disebabkan coronavirus jenis baru (SARS-CoV-2) di akhir tahun 2019. Sampai saat ini tidak ada obat khusus yang tersedia untuk mengobati penyakit ini. Pengobatan tradisional telah memainkan peran positif dalam memerangi Covid-19. Beberapa senyawa aktif mulai dilakukan penelitian untuk menangkal virus Covid-19 salah satunya adalah senyawa kurkumin. Kurkumin merupakan senyawa aktif dari tanaman kunyit dan temulawak. Berdasarkan penelitian dilaporkan kurkumin dapat menghambat agregasi trombosit, antidiabetes, antitumor, efek antiinflamasi, efek antioksidan, dan antivirus. Penelitian ini bertujuan untuk mengetahui interaksi antara senyawa kurkuminoid terhadap enzim main protease 6LU7 dari SARS CoV-2 serta senyawa kurkuminoid yang dapat berikatan dengan enzim main protease 6LU7 dari SARS CoV-2. Penelitian ini termasuk jenis penelitian eksperimental secara in silico. Hasil penelitian ini diperoleh senyawa uji kurkumin dan turunannya yaitu kurkumin, bisdemetoksikurkumin, dan demetoksikurkumin telah memenuhi syarat hukum Lipinksi Rule of Five. Bisdemetoksikurkumin memiliki kemampuan sebagai antivirus SARS-CoV-2 karena memiliki persamaan residu asam amino paling banyak dengan ligan pembanding (Favipiravir) yaitu residu ASN A
DAFTAR PUSTAKA
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