Molecular Docking and Pharmacoinformatics Studies Reveal Potential Phytochemicals Against HCV NS5B Polymerase
| Autor: | Hina Khalid, Usman Ali Ashfaq |
|---|---|
| Rok vydání: | 2022 |
| Předmět: |
Sofosbuvir
Pharmacoinformatics Hepatitis C virus Phytochemicals Population Hepacivirus Computational biology Viral Nonstructural Proteins medicine.disease_cause Antiviral Agents Genome 03 medical and health sciences chemistry.chemical_compound 0302 clinical medicine Pharmacokinetics Drug Discovery medicine Humans education NS5B 030304 developmental biology 0303 health sciences education.field_of_study Virtual screening Chemistry Organic Chemistry General Medicine Hepatitis C Computer Science Applications Molecular Docking Simulation 030220 oncology & carcinogenesis medicine.drug |
| Zdroj: | Combinatorial Chemistry & High Throughput Screening. 25:335-346 |
| ISSN: | 1386-2073 |
| Popis: | Background: Hepatitis C Virus (HCV) is one of the serious health issues affecting one-third of the world’s population. The high variations of the HCV genome are ascribed to quick replication by NS5B Polymerase and are thus the most attractive target for developing anti-HCV agents. Objective: The current study aimed to discover novel phytochemicals that harbor the potential of NS5B polymerase inhibition. Method: In this computational study, a molecular docking approach was used to screen phytochemicals with the best binding and spatial affinity with NS5B at the Palm I region. The top-ranked compounds were then subjected to in-silico pharmacokinetic and toxicological study. Results and Conclusion: The virtual screening provided seven ‘hit compounds’ including Betanin, 3,5'- dihydroxythalifaboramine, Diarctigenin, 6'-desmethylthalifaboramine, Cephalotaxine, 5alpha-O-(3'-dimethylamino-3'- phenylpropionyl) taxinine M and IsoTetrandrine with minimum binding score compared to the reference drug, Sofosbuvir (−14.7 kcal/mol). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) and thorough toxicological analysis revealed a favorable and the safety profile of these compounds. The study would demonstrate the phytochemicals identified might serve as potential antiviral compounds that can potentially an alternative approach for amelioration of HCV |
| Databáze: | OpenAIRE |
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