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All Journal Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Majalah Obat Tradisional Science and Technology Indonesia Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) Jurnal Penelitian Pendidikan IPA (JPPIPA) AcTion: Aceh Nutrition Journal Biota JURNAL BIDAN CENDRAWASIH PALU Jurnal Pengabdian kepada Masyarakat Narra J Basic and Applied Nursing Research Journal Jurnal Kedokteran Hewan Jurnal Bioteknologi & Biosains Indonesia (JBBI) Jurnal Bioteknologi & Biosains Indonesia
Gemini Alam
Faculty of Pharmacy, Hasanuddin University, Makassar.
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Economics, Econometrics & Finance Education Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Library & Information Science Materials Science & Nanotechnology Medicine & Pharmacology Nursing Physics Public Health Social Sciences Veterinary Other

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Journal : Basic and Applied Nursing Research Journal

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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.
Co-Authors . Lukman . Mufidah . Subehan . Syamsudin Abd Halim Umar Ahmad, Mardiana Aisyah Fatmawaty Akbar Tahir, Akbar Andi Nilawati Usman Arsin, Andi A. Arsyad, Muhammad Aryadi As'ad, Suryani Asarini Astuti, Ayun Dwi As’ad, Suryani Bustanul Arifin Dewi Lestari Dewi Purwaningsih Djabir, Yulia Yusrini Elly Wahyudin Enggar Eragradini, Athirah Rinandha Fatimah Azzahra Gama, Arlina Wiyata Gatot S Lawrence Haeriah Haeriah, Haeriah Hasanuddin Ishak Herlina Rante Husin, Farid Indah Raya Isra Wahid Kasim, Athia Kurnia Kasman Kasman Latifah Rahman Lukman Hakim M Rusdi Mangilep, Muhammad Agung Ady Marianti A Manggau Martira Maddeppungeng, Martira Marwati Marwati Matias N Kolobani Mubayyina, Firdaus Muh. Akbar Bahar Muh. Nasrum Massi Muhammad Aswad Muhammad Rasyid Ridha Natsir Dijde, Nana Juniarti Natsir Djide Nursamsiar Poedji Hastutiek Pratiwi, Sylvia Puji Astuti Putri, Dwi Anggara Ramadhani, Nur Ridwan Amiruddin Risfah Yulianty Riska Nufika Ritha Pratiwi Sami, Fitriyanti J. Sardjiman S Sartini Sartini Sitarina Widyarini Subagus Wahyuono Sudirman Nasir Syamsu Nur, Syamsu Tadjuddin Naid Triana Hertiani Veni Hadju Wahyu Hendrarti Yulvian Sani Yusnita Rifai, Yusnita