Potential of Sechium edule as Hypertensive Therapy: In Silico Study

Nurak, Maria Marcelina Dua; Lute, Maria Alvensia; Eci, Margaretha Nona; Bare, Yohanes

doi:10.55241/spibio.v3i2.60

Cited by 3 publications

(3 citation statements)

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“…Interaksi malic acid-Plpro dan hexosa-Plpro ditemukan jenis ikatan hidrogen serta gaya Van der waals, keduanya memiliki manfaat menstabilkan ikatan ligandprotein dan meningkatkan afinitas interaksi yang terjadi (Bare, 2022;Lele et al, 2022;Nurak et al, 2022;Sari, Lailiyah, et al, 2022;Ujiana et al, 2022).…”

Section: Hasil Dan Pembahasanunclassified

KAJIAN SENYAWA HEXOSE DAN MALIC ACID SEBAGAI INHIBITOR PAPAIN LIKE PROTEASE (PLPro) CORONA VIRUS

et al. 2022

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Papain-like protease is a SARSCOV-2 protease that functions for ubiquitination in host cells. Caffeine compounds have been widely reported to have antioxidant, anti-inflammatory, antidiabetic, and antiobesity activities. However, hexose and malic acid compounds in coffee rind as potential inhibitors of the papain-like protease SARSCOV2 have not been reported. This study investigated the potential of malic acid and hexose compounds as PLPro inhibitor agents in inhibiting SARSCOV2 ubiquitination. In silico studies were used to identify the potential of the two compounds by interacting hexose and malic acid compounds with papain-like protease (PLPro) proteins with the Molegro virtual Docker 5 program. Next, the ligand-protein complex visualization was done with discovery studio version 5.0. hexose and malic acid compounds showed interactions with papain-like protease proteins on several active site residues. The interactions showed inhibition of ubiquitination and stimulation of interferon in host cells. The two compound complexes – PLPro protein showed hydrophobic interactions, hydrogen bonds, and van der Waals forces, which contributed to the formation of bond energy and strong bonds between compounds and proteins. In this study, it was concluded that hexose and malic acid compounds have the potential to act as inhibitors of papain-like protease (PLPro) protein.

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Section: Hasil Dan Pembahasanunclassified

KAJIAN SENYAWA HEXOSE DAN MALIC ACID SEBAGAI INHIBITOR PAPAIN LIKE PROTEASE (PLPro) CORONA VIRUS

et al. 2022

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“…Interaksi senyawa Gluconic acid dengan 3CL Protease Ikatan Hydrogen Bond, hydrophobic dan gaya van der waals memberikan kontribusi terhadap masing-masing ikatan ligan-protein. Ketiga jenis ikatan memiliki fungsi untuk menguatkan serta meningkatkan stabilitas ikatan yang terbentuk (Bare et al, 2022a;2022b;Lele, Ahmad and Bare, 2022;Nurak et al, 2022;Ujiana et al, 2022). Senyawa quinic acid merupakan cyclitol, atau polyol cyclic, asam sikloheksan karbosiklik.…”

Section: Hasil Dan Pembahasanunclassified

Kajian in silico Penghambatan Spesifik 3C-like Protease SARS-CoV-2 Senyawa Quinic Acid, Gluconic Acid, dan Ferulic Acid pada Kulit Kopi

Bare

Timba

Sari

et al. 2022

JINTO

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Penelitian ini bertujuan mengeksplorasi senyawa kimia kulit kopi sebagai anti Covid-19 (anti-3C-like protease). Analisis in silico dilakukan dengan tahapan pengambilan struktur senyawa dan protein, preparasi protein, dan penginteraksian senyawa dan protein 3CL-Pro. Docking dilakukan dengan program Molegro virtual Docker 5 dan divisualisasi dengan Discovery Studio versi 21.1.1. Senyawa yang terkandung dalam kulit kopi, yaitu quinic acid, gluconic acid maupun ferulic acid secara terpisah mengikat residu asam amino 3CL Protease yang sama maupun satu sama lain. Selain itu, ketiga senyawa menghambat aktivitas dengan mengikat sisi katalitik 3CLPro yaitu CYS145. Hal ini menunjukkan bahwa senyawa kopi memiliki potensi sebagai materi terapi virus corona secara molekuler dengan menghambat kinerja 3CL Protease, utamanya menghambat replikasi SARS-CoV-2.

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“…Pemnafaatan antibiotic pada penderita TB memiliki efek negative kepada penderita oleh karena itu eprlu pemanfatan bahan alam (Golikova et al 2020;Lange et al 2016). Bahan yang digunakan yang berasal dari alam maupun limbah dapat dimanfaatkan sebagai terapi dengan hasil yang baik (Ahmad, Bunga, and Bare 2019; Bare, Timba, Nurak, et al 2022;Bare, Timba, Putra, et al 2022;Ujiana et al 2022). Dapat berupa salah satu limbah yang terkandung dalam tinta cumi-cumi.…”

Section: Pendahuluanunclassified

Potential of Squid Ink Compounds as Insilicate FabH Protein In Silico

Vincentius

Bare

2022

JBT

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Tuberculosis (TB) is a disease with the second number of cases in Indonesia. The therapy process is carried out by utilizing one of the waste materials, namely squid ink bags, which are predicted to have active compounds. In the TB cycle, the enzyme FabH is catalyzed as a mediator of lipid synthesis. Inhibition of FabH became the main target through the role of squid ink compounds. The squid ink has a potential as bactery inhibitor. The purpose of this study was to analyze the potential of squid ink as an alternative to TB therapy by inhibiting lipid synthesis (FabH). In silico approach was used in this research. Bioactive compound 5,6-dihydroxyindole-2-carboxylic acid (DHICA) (CID: 119405), cinnamic acid (CID: 444539), betaine (CID: 247) were downloaded from PubChem, and FabH protein (PDB ID 2QO1) was downloaded from the protein data bank database. (GDP). Docking used HeX 8.0.0.0, visualization and analysis using Discovery studio ver 21.1.1. Results from the analysis, we found compounds 5,6-dihydroxyindole-2-carboxylic acid (DHICA), cinnamic acid, betaine contained in squid ink molecularly have potential as an alternative TB therapy by inhibiting FabH, the interaction lead to treatment the TB. In vitro and in vivo studies are needed to analyze further before human studies.

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Potential of Sechium edule as Hypertensive Therapy: In Silico Study

Cited by 3 publications

References 0 publications

KAJIAN SENYAWA HEXOSE DAN MALIC ACID SEBAGAI INHIBITOR PAPAIN LIKE PROTEASE (PLPro) CORONA VIRUS

KAJIAN SENYAWA HEXOSE DAN MALIC ACID SEBAGAI INHIBITOR PAPAIN LIKE PROTEASE (PLPro) CORONA VIRUS

Kajian in silico Penghambatan Spesifik 3C-like Protease SARS-CoV-2 Senyawa Quinic Acid, Gluconic Acid, dan Ferulic Acid pada Kulit Kopi

Potential of Squid Ink Compounds as Insilicate FabH Protein In Silico

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