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All Journal Basic and Applied Nursing Research Journal Jurnal Bioteknologi & Biosains Indonesia (JBBI) Jurnal Bioteknologi & Biosains Indonesia
Asarini
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Environmental Science Health Professions Medicine & Pharmacology Nursing Public Health

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Study of Molecular Docking, Molecular Dynamics, Pharmacokinetics and Toxicity Prediction: Compounds from Nigella sativa Linn, Andrographis paniculata Nees, and Propolis as Inhibitors of Mycobacterium tuberculosis Growth Asarini; Abdillah, Syamsudin; Sani, Yulvian; Alam, Gemini
Basic and Applied Nursing Research Journal Vol 5 No 2 (2024): Basic and Applied Nursing Research Journal (BANRJ)
Publisher : Future Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/banrj.05.02.02

Abstract

Background: Tuberculosis (TB) is caused by *Mycobacterium tuberculosis*, and Multiple Drug-Resistant Tuberculosis (MDR-TB) arises from resistance to first-line treatments like Rifampicin and Isoniazid. Since current TB medications have been used for over four decades, discovering new drug candidates is critical. This research focuses on herbal compounds—Black cumin (*Nigella sativa*), Sambiloto (*Andrographis paniculata*), and propolis—as potential inhibitors of *M. tuberculosis* by targeting DHFR. The objective of the study is to predict the activity of these herbal compounds prior to in vitro and in vivo testing. Methods: This study employed computational tools, including Molegro Virtual Docking (MVD) and Molecular Dynamics (MD), to assess the interactions of the herbal compounds with DHFR (PDB ID: 2CIG). Pharmacokinetic predictions were also conducted to evaluate the absorption and toxicity of the compounds. Results: Molecular docking and MD simulations indicated that Andrographolide, Thymoquinone, and Caffeic Acid Phenethyl Ester effectively inhibited the growth of *M. tuberculosis*. The analysis revealed favorable binding interactions and conformational changes in DHFR, with significant activity observed for Thymoquinone. Conclusion: This study suggests that Andrographolide, Thymoquinone, and Caffeic Acid Phenethyl Ester may serve as promising candidates for further development as anti-tuberculosis drugs. Subsequent in vitro and in vivo studies are warranted to validate their therapeutic potential.
THE ANTIMYCOBACTERIAL POTENTIAL OF SAMBILOTO (Andrographis paniculata Nees) EXTRACT AGAINST Mycobacterium tuberculosis H37Rv WITH Microscopic-Observation AND Drug-Susceptibility (MODS) METHODE Asarini; Abdillah, Syamsudin; Sani, Yulvian; Alam, Gemini
Jurnal Bioteknologi & Biosains Indonesia (JBBI) Vol. 12 No. 1 (2025)
Publisher : BRIN - Badan Riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55981/jbbi.2025.8626

Abstract

Andrographis paniculata, commonly known as sambiloto, is empirically used for various treatments, including its ability to inhibit the growth of Mycobacterium tuberculosis (M. tuberculosis). This study aims to evaluate the growth inhibition activity of M. tuberculosis strain H37Rv using sambiloto herb extract (Andrographis paniculata). The sambiloto extract was prepared using the maceration method. M. tuberculosis was grown on MODS medium, and the toxicity of sambiloto (A. paniculata) was analyzed using pharmacokinetic prediction studies (pkCMS). The results showed that at concentrations of 0.255 mg/ml, 1.275 mg/ml, and 2.55 mg/ml of sambiloto extract, M. tuberculosis growth occurred on days 7 to 14. Further observations were made until day 28, and it was found that starting at a concentration of 6.375 mg/ml, sambiloto extract did not show M. tuberculosis growth in MODS medium. The positive control, isoniazid, did not show bacterial growth, while the negative control showed extensive bacterial growth on day 12. The determination of M. tuberculosis growth was based on microscopic observations of the bacterial colonies, focusing on cord formation. In conclusion, this study, the use of an extract with a concentration of 6.375 mg/ml in the MODS method showed no growth of Mycobacterium tuberculosis, indicating that the extract is effective in inhibiting bacterial growth at this concentration. The online pkCSM test conducted in this study showed that the extract used is not cytotoxic, meaning that the extract is safe for body cells and does not cause cellular damage. Therefore, it has the potential to be an adjunct therapy in the treatment of tuberculosis.
THE ANTIMYCOBACTERIAL POTENTIAL OF SAMBILOTO (Andrographis paniculata Nees) EXTRACT AGAINST Mycobacterium tuberculosis H37Rv WITH Microscopic-Observation AND Drug-Susceptibility (MODS) METHODE Asarini; Abdillah, Syamsudin; Sani, Yulvian; Alam, Gemini
Jurnal Bioteknologi & Biosains Indonesia (JBBI) Vol. 12 No. 1 (2025)
Publisher : BRIN - Badan Riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55981/jbbi.2025.8626

Abstract

Andrographis paniculata, commonly known as sambiloto, is empirically used for various treatments, including its ability to inhibit the growth of Mycobacterium tuberculosis (M. tuberculosis). This study aims to evaluate the growth inhibition activity of M. tuberculosis strain H37Rv using sambiloto herb extract (Andrographis paniculata). The sambiloto extract was prepared using the maceration method. M. tuberculosis was grown on MODS medium, and the toxicity of sambiloto (A. paniculata) was analyzed using pharmacokinetic prediction studies (pkCMS). The results showed that at concentrations of 0.255 mg/ml, 1.275 mg/ml, and 2.55 mg/ml of sambiloto extract, M. tuberculosis growth occurred on days 7 to 14. Further observations were made until day 28, and it was found that starting at a concentration of 6.375 mg/ml, sambiloto extract did not show M. tuberculosis growth in MODS medium. The positive control, isoniazid, did not show bacterial growth, while the negative control showed extensive bacterial growth on day 12. The determination of M. tuberculosis growth was based on microscopic observations of the bacterial colonies, focusing on cord formation. In conclusion, this study, the use of an extract with a concentration of 6.375 mg/ml in the MODS method showed no growth of Mycobacterium tuberculosis, indicating that the extract is effective in inhibiting bacterial growth at this concentration. The online pkCSM test conducted in this study showed that the extract used is not cytotoxic, meaning that the extract is safe for body cells and does not cause cellular damage. Therefore, it has the potential to be an adjunct therapy in the treatment of tuberculosis.
Co-Authors . Syamsudin Gemini Alam Yulvian Sani