In silico Study of Natural inhibitors for Human papillomavirus-18 E6 protein

Proboningrat, Annise; Kharisma, Viol Dhea; Ansori, Arif Nur Muhammad; Rahmawati, Rinza; Fadholly, Amaq; Posa, Gabrielle Ann Villar; Sudjarwo, Sri Agus; Rantam, Fedik Abdul; Achmad, Agung Budianto

doi:10.52711/0974-360x.2022.00209

Cited by 35 publications

(17 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It has several functions anti thrombus, anti-atherosclerosis, anticoagulation, anti-inflammation, and antioxidant [32]. Another research demonstrates the application of chondroitin sulfate-chitosan nanoparticles in treating malaria as a transdermal medication release mechanism [33]. This study revealed that chondroitin sulfate could bind PfHT1 using the same route as control (ASN311 and GLN305) but also bind with different active sites using hydrogen and hydrophobic bonds.…”

Section: Discussionmentioning

confidence: 85%

Antimalarial activity prediction analysis of sticophus hermanni on plasmodium falciparum hexose transporter (PfHT1)

Utami¹,

Yudho²

2022

ijhs

View full text Add to dashboard Cite

The objective of this study is to investigate S.hermanni's antimalarial action against PfHT1 utilizing an in silico technique. In silico method, developing a protein target database by searching and collecting the protein target structures from the Protein Data Bank (PDB) and the UNIPROT databases. PfHT1 protein (PDB ID 6m20) with glucose control. Download all ligand structures from the PubChem database. Molecular docking analysis with Molegro virtual docker predicts interactions between ligands and protein targets. The last step was docking visualization to display 3D views and their interactions with the discovery studio program. The control compound beta-D-glucopyranose binds PfHT1 at the active site GLN169, GLN305, ASN341, GLY408, ASN311, and GLN305. All active compounds of S.hermanni were able to bind to PfHT1. This indicates that all active compounds enter the cell via hexose transporter 1 (PfHT1) receptors, such as glucose. All active substances of S.hermanni have antimalaria activity through PfHT1inhibition. Almost all active substances used were similar to the control binding sites, but only quinoxaline used different binding sites. The active substance of S.hermanni has a variety of binding affinities to PfHT1.

show abstract

Section: Discussionmentioning

confidence: 85%

Antimalarial activity prediction analysis of sticophus hermanni on plasmodium falciparum hexose transporter (PfHT1)

Utami¹,

Yudho²

2022

ijhs

View full text Add to dashboard Cite

show abstract

“…14,15 Three-dimensional visualization of the molecules from the docking results was conducted by PyMol v2.5.2 (Schrodinger Inc., USA) with an academic license. 16,17 The molecule complexes from the docking results with the most negative binding-affinity value were then identified by using Discovery Studio Visualizer™ v16.1 (Dassault Systèmes SE, France) for the chemical interactions and bonds. The types of chemical bonds that can be identified from the docking results are hydrogen, hydrophobic, alkyl, electrostatic, and Van der Waals.…”

Section: Methodsmentioning

confidence: 99%

Molecular docking study of Zingiber officinale Roscoe compounds as a mumps virus nucleoprotein inhibitor

et al. 2023

View full text Add to dashboard Cite

Background: Mumps virus (MuV) can trigger severe infections, such as parotitis, epididymo-orchitis, and meningitis. The effectiveness of MuV vaccine administration has been proven, but current outbreaks warrant the development of antivirals against MuV. Zingiber officinale var. Roscoe or ginger is often used as an alternative remedy. Currently, there are no known in vitro or in vivo studies that investigate ginger as an MuV antiviral. Purpose: This study aims to evaluate the antiviral potency of the bioactive compounds in Zingiber officinale var. Roscoe against MuV. Methods: Antiviral activity screening was conducted by druglikeness analysis, antiviral probability, molecular docking, and molecular dynamic simulation. Results: As an antiviral, 6-shogaol from Zingiber officinale var. Roscoe has potency against MuV. It has a good binding affinity and can establish interactions with the binding domain of the target protein by forming hydrogen, Van der Waals, and alkyl bonds. Conclusion: The complex of 6-shogaol_NP was predicted to be volatile but stable for triggering inhibitory activity. However, these results must be proved by in vivo and in vitro approaches to strengthen the scientific evidence.

show abstract

“…Sterilization of the target protein from water and contaminant ligands was carried out by Discovery Studio software to increase the optimization of binding energy. 20,24,25 Molecular docking and dynamic simulation…”

Section: Bioactivity and Drug Likeness Predictionmentioning

confidence: 99%

In Silico Study of Entry Inhibitor from Moringa oleifera Bioactive Compounds against SARS-CoV-2 Infection

Mawaddani¹,

Sutiyanti²,

Widyananda³

et al. 2022

Pharmacogn J.

View full text Add to dashboard Cite

Pterygospermin, Quercetin, Rutin, and β-amyrin which has an antiviral potential compounds against COVID 19 by inhibiting M pro and RdRp activity. [15][16][17][18] Besides all the compounds above, Oleic acid was most found at around 84% in M. Oleifera. 19 M. oleifera was the most appropriate candidate for an antiviral agent against SARS-CoV-2. The aim of this study was to screen bioactive compounds of Moringa oleifera and to identify the antiviral potential compounds toward SARS-CoV-2 through an entry inhibitor mechanism. METHODS Data mining of sampleThe bioactive compounds of M. oleifera which consist of anthraquinone, apigenin, aurantiamide acetate, benzyl isothiocyanate, chlorogenic acid, chrysin, dibutyl phthalate, ellagic acid, hesperidin, isorhoifolin, myricetin, pterygospermin, quercetin, rutin, and vitex. The bioactive compounds of M. oleifera were retrieved format from PubChem database (https://pubchem.ncbi.nlm.nih.gov/) in sdf format. 20 Protein modelingThe structure of M pro and RdRp as the target proteins which were not available in the RCSB PDB database was modeled based on their amino acid sequence. The NCBI (https://www.ncbi.nlm.nih.gov/) database was used to retrieve sequences of amino acids with fasta format. Furthermore, protein modeling is made through the SWISSMODEL site (https://swissmodel. expasy.org/). The selection of protein models was selected from several parameters such as QMQE value, QMEAN value, coverage value, local quality value, and comparison plot. In addition, the protein

show abstract

In silico Study of Natural inhibitors for Human papillomavirus-18 E6 protein

Cited by 35 publications

References 36 publications

Antimalarial activity prediction analysis of sticophus hermanni on plasmodium falciparum hexose transporter (PfHT1)

Antimalarial activity prediction analysis of sticophus hermanni on plasmodium falciparum hexose transporter (PfHT1)

Molecular docking study of Zingiber officinale Roscoe compounds as a mumps virus nucleoprotein inhibitor

In Silico Study of Entry Inhibitor from Moringa oleifera Bioactive Compounds against SARS-CoV-2 Infection

Contact Info

Product

Resources

About