Screening of Compounds in Temu Ireng (Curcuma aeruginosa Roxb.) as Tuberculosis drug using Bioinformatics Design
Sri Saptuti Wahyuningsih, Alyaa Farrah Dibha, Viol Dhea Kharisma, Affan A. Murtadlo, Arif Nur Muhammad Ansori, Muhammad Hermawan Widyananda, Максим Борисович Ребезов, Павел Валерьевич Бурков, Marina Derkho, Pavel Scherbakov, Nikolai Maksimiuk, Алевтин Викторович Мифтахутдинов, Rahadian Zainul · Research Journal of Pharmacy and Technology · 2023
Temu ireng (C. aeruginosa Roxb.) is a rhizome plant that is well known among Indonesians as a type of herbal plant due to the presence of bioactive compounds with numerous benefits. One of them is to act as an anti-bacterial agent. Tuberculosis is a symptomatic chronic condition triggered by a bacterial infection of the lungs in humans. The goal of this study was to use a bioinformatic technique to identify probable substances from C. aeruginosa Roxb. as a TB drug. C. aeruginosa Roxb. compounds' pharmacokinetics and druglikeness function Antibacterial activity was calculated using SwissADME analysis, antibacterial activity using QSAR analysis, and interaction between compounds and the protein crystal structure of M. tuberculosis using molecular docking interpretation. The 1.8-cineole compound's analytical results reached Lipinski's rule of five and demonstrated great ADMET modeling as a future drug nominee. This is supported by QSAR analysis, which demonstrates that 1.8-cineole can act as an antituberculosic. Besides this, the docking binding energy of 1.8-cineole was -4.20 kcal/mol following the molecular identification, suggesting that the bonds formed were quite constant.