TY  - JOUR
TI  - Pharmacophore-based Molecular Docking of Usnic Acid  Derivatives to Discover Anti-viral drugs Against  Influenza A Virus
AB  - 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.
AU  - MIAH, Roney
AU  - VOON, Kelvin Wong Khai
AU  - HUQ, AKM Moyeenul
AU  - RULLAH, Kamal
DO  - 10.29228/jrp.396
PY  - 2023
JO  - Journal of research in pharmacy (online)
VL  - 27
IS  - 3
SN  - 2630-6344
SP  - 1021
EP  - 1038
DB  - TRDizin
UR  - http://search/yayin/detay/1179373
ER  -