An in silico study to unveil potential drugs and vaccine chimera for HBV capsid assembly protein: combined molecular docking and dynamics simulation approach

Ismail, Saba; Waheed, Yasir; Ahmad, Sajjad; Ahsan, Omar; Abbasi, Sumra Wajid; Sadia, Khulah

doi:10.1007/s00894-022-05042-w

Cited by 4 publications

(2 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The in silico study stage was carried out using molecular dock ing analysis. The technique used is blind docking which aims to get comprehensive results (Ismail et al, 2022). This in silico study was carried out at the Computer Laboratory FKIP UNSAM.…”

Section: Methodsmentioning

confidence: 99%

Detection and In Silico Study of Neochlorogenic Acid from Rhizophora apiculata Stem Bark Extract as HBV Replication Inhibitors

Khalil,

Dwitya

2023

jppipa, pendidikan ipa, fisika, biologi, kimia

View full text Add to dashboard Cite

This study aims to detect and characterize the presence of neochlorogenic acid in Rhizophora apiculata stem bark extract and to examine its potential as an inhibitor of Hepatitis B virus (HBV) replication with in silico approach. This explorative descriptive study used liquid chromatography-mass spectrometry (LC-MS/MS) analysis to detect the content of neochlorogenic acid, and an in silico study through molecular docking analysis using the blind docking technique to test its potential to inhibit HBV replication. LCMS/MS results showed that the neochlorogenic acid was present in R. apiculata stem bark extract which was detected with a peak at 3.94 retention time, and fragment ion with a m/z value of 355.1029. The docking analysis results showed that neochlorogenic acid forms a binding site that is relatively similar to the reference ligand to the HBV capsid protein, involving amino acid residues PHE 23, PRO 25, PHE 110, TYR 118, TRP 102, ILE 139, LEU 140, and SER 141, with binding affinity score -6.3 kcal/mol. Therefore, based on the results of this study, it can be concluded that neochlorogenic acid derived from stem bark extract of R. apiculata has the potential to be used as an alternative treatment for hepatitis B virus infection.

show abstract

Section: Methodsmentioning

confidence: 99%

Detection and In Silico Study of Neochlorogenic Acid from Rhizophora apiculata Stem Bark Extract as HBV Replication Inhibitors

Khalil,

Dwitya

2023

jppipa, pendidikan ipa, fisika, biologi, kimia

View full text Add to dashboard Cite

show abstract

“…The 2D and 3D interactions of protein and ligand are analyzed using BIOVIA Discovery Studio Visualizer-2021 software, 14 where the number of hydrogen bonds between protein and ligand is visualized as well as the distances of the H bonds.…”

Section: Protein-ligand Interactionmentioning

confidence: 99%

Evaluation of Pomegranate Seed Extract as a Tyrosinase Inhibitor for Hyperpigmentation Treatment

Veerichetty,

Sivaraman,

Jeyasaravanan

et al. 2024

Ind. J. Pharm. Edu. Res

View full text Add to dashboard Cite

Design, construction and in vivo functional assessment of a hinge truncated sFLT01

et al. 2022

View full text Add to dashboard Cite

An in silico study to unveil potential drugs and vaccine chimera for HBV capsid assembly protein: combined molecular docking and dynamics simulation approach

Cited by 4 publications

References 53 publications

Detection and In Silico Study of Neochlorogenic Acid from Rhizophora apiculata Stem Bark Extract as HBV Replication Inhibitors

Detection and In Silico Study of Neochlorogenic Acid from Rhizophora apiculata Stem Bark Extract as HBV Replication Inhibitors

Evaluation of Pomegranate Seed Extract as a Tyrosinase Inhibitor for Hyperpigmentation Treatment

Design, construction and in vivo functional assessment of a hinge truncated sFLT01

Contact Info

Product

Resources

About