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All Journal Teknika: Jurnal Sains dan Teknologi Jurnal Agribisnis Terpadu Jurnal Ilmu Pertanian Tirtayasa Leuit, Journal of Local Food Security Proceedings Series on Physical & Formal Sciences
Bukhari, Ahmad
Universitas Sultan Ageng Tirtayasa
Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Civil Engineering, Building, Construction & Architecture Economics, Econometrics & Finance Electrical & Electronics Engineering Engineering Industrial & Manufacturing Engineering Mechanical Engineering

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Molecular docking of seagrass extracts: investigating the interaction with lipoate protein ligase from enhalus acoroides Rochmat, Agus; Kamil, Kintan NR; Syawalia, Nabila R; Yulvianti, Meri; Bukhari, Ahmad; Hariri, Ahmad; Suaedah, Suaedah; Ganiadi, Mochamad
Jurnal Teknika Vol 20, No 2 (2024): Available Online in November 2024
Publisher : Faculty of Engineering, Universitas Sultan Ageng Tirtayasa

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62870/tjst.v20i2.30833

Abstract

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis and has become a serious global health issue due to increasing antibiotic resistance. Genetic variations in this bacterium enable the emergence of drug-resistant strains, necessitating the search for more effective alternative therapies. This study evaluates the potential of Enhalus acoroides metabolites as inhibitors of the Lipoate Protein Ligase (LipB) enzyme, which plays a crucial role in the fatty acid synthesis of M. tuberculosis. The research was conducted through in silico analysis, including Lipinski's Rule of Five screening, ADMET pharmacokinetic modeling, compound identification using GC-MS, and molecular docking using PyRx, with interaction analysis performed via Biovia Studio. Three tested compounds—Lanosterol, N,N'-1,4-phenylenebis Benzamide, and Astragalin—exhibited significant binding affinity to the 1W66 receptor, with binding energies of -7.5 kcal/mol, -6.8 kcal/mol, and -7.8 kcal/mol, respectively. These values surpass those of the positive controls, Rifampicin (-7.0 kcal/mol) and Streptomycin (-6.5 kcal/mol), indicating the potential of these compounds as new anti-TB drug candidates. This study confirms that Enhalus acoroides metabolites have therapeutic potential in TB treatment, particularly in addressing antibiotic resistance. Further in vitro and in vivo studies are required to validate their pharmacological efficacy.TRANSLATE with x EnglishArabicHebrewPolishBulgarianHindiPortugueseCatalanHmong DawRomanianChinese SimplifiedHungarianRussianChinese TraditionalIndonesianSlovakCzechItalianSlovenianDanishJapaneseSpanishDutchKlingonSwedishEnglishKoreanThaiEstonianLatvianTurkishFinnishLithuanianUkrainianFrenchMalayUrduGermanMalteseVietnameseGreekNorwegianWelshHaitian CreolePersian //  TRANSLATE with COPY THE URL BELOW Back EMBED THE SNIPPET BELOW IN YOUR SITE Enable collaborative features and customize widget: Bing Webmaster PortalBack//
Co-Authors Aris Suprio Wibowo Budiaji, Weksi Cahya, Maharanti Rian Fajriyanti, Putri Nur Ganiadi, Mochamad Gunawan, Gugun Hafilda, Siti Azky Hariri, Ahmad Juwarin Pancawati, Juwarin Kamil, Kintan NR Krisdianto, Nanang Maharanti Rian Cahya Meutia, Meutia Mulyati, Sri Mursyidah, Himmatul Rahel, Gabe Nur Ratna Mega Sari Rizansa Yazsida Fauzi Rochmat, Agus Sholihin, Miftahus Suaedah, Suaedah Syarif Abdullah Syawalia, Nabila R Wibowo, Aris Suprio Wibowo, Aris Supriyo Wijaya, Ferdian Bangkit Yesi Nurvita Sari Yulvianti, Meri