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Target-specificity of different amyrin subunits in impeding HCV influx mechanism inside the human cells considering the quantum tunnel profiles and molecular strings of the CD81 receptor: a combined in silico and in vivo study.

Authors :
Jabin, Anika
Uddin, Mohammad Fahim
Al Azad, Salauddin
Rahman, Ashfaque
Tabassum, Fawzia
Sarker, Pritthy
Morshed, A K M Helal
Rahman, Samiur
Raisa, Fatima Fairuz
Sakib, Musfiqur Rahman
Olive, Abeer Hasan
Islam, Tabassum
Tahsin, Ramisha
Ahmed, Shahlaa Zernaz
Biswas, Partha
Habiba, Mst. Umme
Siddiquy, Mahbuba
Jafary, Maryam
Source :
In Silico Pharmacology. 3/29/2023, Vol. 11 Issue 1, p1-20. 20p.
Publication Year :
2023

Abstract

HCV is a hepatotropic RNA virus recognized for its frequent virulence and fatality worldwide. Despite many vaccine development programs underway, researchers are on a quest for natural bioactive compounds due to their multivalent efficiencies against viral infections, considering which the current research aimed to figure out the target-specificity and therapeutic potentiality of α, β, and δ subunits of amyrin, as novel bioactive components against the HCV influx mechanism. Initially, the novelty of amyrin subunits was conducted from 203 pharmacophores, comparing their in-silico pharmacokinetic and pharmacodynamic profiles. Besides, the best active site of CD81 was determined following the quantum tunneling algorithm. The molecular dynamic simulation was conducted (100 ns) following the molecular docking steps to reveal the parameters- RMSD (Å); Cα; RMSF (Å); MolSA (Å2); Rg (nm); PSA (Å); SASA (Å2), and the MM-GBSA dG binding scores. Besides, molecular strings of CD81, along with the co-expressed genes, were classified, as responsible for encoding CD81-mediated protein clusters during HCV infection, resulting in the potentiality of amyrins as targeted prophylactics in HCV infection. Finally, in vivo profiling of the oxidative stress marker, liver-specific enzymes, and antioxidant markers was conducted in the DMN-induced mice model, where β-amyrin scored the most significant values in all aspects. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
21939616
Volume :
11
Issue :
1
Database :
Academic Search Index
Journal :
In Silico Pharmacology
Publication Type :
Academic Journal
Accession number :
162754649
Full Text :
https://doi.org/10.1007/s40203-023-00144-6