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All Journal MEDISAINS Public Health of Indonesia Indonesian Journal of Obstetrics & Gynecology Science Indonesian Journal of Obstetrics and Gynecology (Majalah Obstetri dan Ginekologi Indonesia) Al-sihah: The Public Health Science Journal Jurnal Ilmiah Ecosystem Narra J Jurnal Ilmiah Kesehatan (JIKA) Media Publikasi Promosi Kesehatan Indonesia (MPPKI) Buletin Kesehatan MAHASISWA The Journal of Society Medicine (JSOCMED) Physical Therapy Journal of Indonesia Neurona Preventif : Jurnal Kesehatan Masyarakat
Hamid, Firdaus
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Civil Engineering, Building, Construction & Architecture Economics, Econometrics & Finance Education Health Professions Immunology & microbiology Law, Crime, Criminology & Criminal Justice Medicine & Pharmacology Neuroscience Nursing Public Health Social Sciences Veterinary

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Journal : Narra J

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Computational drug repurposing for tuberculosis by inhibiting Ag85 complex proteins Iskandar, Israini W.; Nurhasanah, Astutiati; Hatta, Mohammad; Hamid, Firdaus; Handayani, Irda; Chaera, Ummi; Yusriyyah, Andi A.; Jamaluddin, Balqis D.; Zaenab, St; Hidayah, Najdah; Karimah, Nihayatul; Permana, Andi D.; Massi, Muhammad N.
Narra J Vol. 5 No. 1 (2025): April 2025
Publisher : Narra Sains Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52225/narra.v5i1.1130

Abstract

Tuberculosis (TB) remains a significant and deadly infection among pulmonary diseases caused by Mycobacterium tuberculosis, a highly adaptive bacterium. The ability of M. tuberculosis to evade certain drugs has been linked to its unique structure, particularly in the cell envelope, where the Ag85 complex proteins play an essential role in this part.  The aim of this study was to utilize a drug repurposing strategy targeting the Ag85 complex proteins. This study utilized a computational approach with 120 selected drugs experimentally identified to inhibit Tuberculosis. A virtual screening molecular docking with Autodock Vina was used to filter the compounds and identify the strong binders to the Ag85 Complex. Molecular dynamics simulations employed the Gromacs Packages to evaluate the stability of each complex, including root mean square deviation (RMSD), root mean square fluctuation (RMSF), and radius of gyration (RoG). Additionally, absorption, distribution, metabolism, excretion, and toxicity (ADMET) assessments were conducted to gather more information about the drug-likeness of each hit compound. Three compounds, selamectin, imatinib, and eltrombopag were selected as potential drugs repurposed to inhibit the activity of the Ag85 complex enzyme, with binding affinities ranging between -10.560 kcal/mol and -11.422 kcal/mol. The MD simulation within 100 ns (3 replicas) showed that the average RMSD of each Ag85A complex was 0.15 nm–0.16 nm, RMSF was 0.09 nm–0.10 nm, and RoG was 1.80 nm–1.81 nm. For Ag85B, the average RMSD was 1.79 nm–1.80 nm, RMSF was 0.08 nm–0.09 nm, and RoG was 1.79 nm – 1.80 nm. Then, for Ag85C, the mean RMSD was 0.16 nm–0.18 nm, RMSF was 0.09, and RoG was 1.77 nm. The study highlights that these promising results demonstrate the potential of some repurposed drugs in combating the Ag85 complex.
Co-Authors A. Arsunan Arsin Abdul Qadar Punagi Agus Bintara Birawida Amran, Muhammad Yunus Andi Arsunan Arsin Andi Kurnia Bintang, Andi Kurnia Anwar Mallongi Arif Santoso Ariifn, Syamsul Asni, Sitti Nur ASTUTIATI NURHASANAH As’ad, Suryani Basir, Hasmawaty Billi Bukhari, Agussalim Chaera, Ummi Chalid, Maisuri Tadjuddin David Gunawan Umbas David Gunawan, David Dwicahya, Bambang Efendi Lukas Eka Savitri Farid, Monika Fitria Fauzia Tamara Rauf Goysal, Yudy Habib Djarkoni, Ilham Hanasia, Hanasia Handayani, Irda Harun Achmad, Harun Haruna, Nadyah Hasanuddin Ishak Hasbullah, Ayu Ameliyah Hatta, Mohammad Hidayah, Najdah Ida Leida Maria Ilhamjaya Patellongi Iqbal Basri, Muhammad Iskandar, Israini W. Jamaluddin, Balqis D. Jayanti, Ira Jelita, Helena Juminten Saimin, Juminten Karimah, Nihayatul Kurnia Bintang, Andi Leonardy, Rudy Butje Lestari, Esa Limbeng, Deni Hansen Lotisna, Mimi Madjid, Baedah Madya, Fatmawati Maria Kanan Massi, Muhammad N. Meryana*, A. Kurnia Bintang**, Muh. Akbar**, Susi Aulina**, Yudy Goysal**, Arifin Limoa*** Mochammad Hatta Muhammad Arsyad Muliati, Tuty Paturusi, Idrus Andi Permana, Andi D. Purnamasari, Yenti Rahardjo, Sutji P Rahmansyah, Nur Ratnaningsih, Andi Sri RR. Ella Evrita Hestiandari Safri Safri Sahiddin, Muhamad Sakti, Muhammad Setiawan, Denise Dewanto Sultan, Andi Rofian Sunarno, Isharyah Susiawaty Susiawaty, Susiawaty Tamasse, Jumraini Tandiarta, Jorvin Kurniawan Trika Irianta Wewengkang, Ellen Wijaya, Cathrine Meryani Wuysang, Audry Devisanty Yurianto, Henry Yusriyyah, Andi A. Zaenab, St Zainuddin, Alfian