¹Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang, Lebuhraya Tun Razak, 26300 Gambang, Kuantan, Pahang Darul Makmur, Malaysia
²Centre for Bio-aromatic Research, Universiti Malaysia Pahang, Lebuhraya Tun Razak, 26300 Gambang, Kuantan, Pahang Darul Makmur, Malaysia
³School of Medicine, Department of Pharmacy, University of Asia Pacific, 74/A, Green Road, Dhaka, Bangladesh
⁴Kulliyyah of Pharmacy, International Islamic University Malaysia (IIUM), Jalan Sultan Ahmad Shah, 25200 Kuantan, Pahang, Malaysia DOI : 10.29228/jrp.396 For decades, influenza virus infection has been a serious health concern due to seasonal epidemics and pandemics, and it is continuing on the rise today, yet there is no gold-standard medication available for treating influenza viral infection. As a result, better influenza medicine is necessary to prevent illness. The purpose of this work was to investigate how effective usnic acid derivatives were as antiviral medications against the influenza virus in a computational approach. To discover the prospective medication as an anti-influenza agent, we employed pharmacophore-based molecular docking, ADMET, and drug-likeness studies, CYP isoform analysis and MD simulation approaches. Using pharmacophore filtering processes, twenty-three (23) usnic acid derivatives were acquired from an in-house database of 340 usnic acid derivatives. A docking simulation on the Influenza A H1N1 polymerase resulted in four molecules with a high affinity for the protein. The pharmacokinetics and drug-likeness predictions yielded two hit compounds, which were then subjected to cytochrome P450 enzyme screening to provide the lead molecule, denoted as compound-4. In addition, MD simulation of lead compound (Compound-4) was performed to verify the stability of the docked complex and the binding posture acquired in docking experiments. The findings revealed that compound-4 is a promising option for antiviral treatment of influenza illness in the future. Keywords : Influenza; Usnic acid; Pharmacophore; Molecular docking; MD Simulation