Nutraceuticals of nano-betel (Piper betle L.) leaves: prevent COVID-19 and oral cavity disease

Section: Resultssupporting

confidence: 53%

Molecular Docking of Thaflavine from Camellia sinensis in Inhibiting B-Cell Lymphoma Through BCl2 Apoptosis Regulator: An In Silico Study

Zainul,

Verawati,

Satriawan

et al. 2023

“…Many previous studies have focused on in vitro or in vivo testing, while this research employs computational approaches to identify the potential of inhibitors without the need for complex laboratory testing. This computational approach offers advantages in accelerating the discovery process of new inhibitor potentials, thus serving as a strong initial foundation for the development of potential therapies for Hepatitis E. [44][45][46][47][48][49][50][51][52][53][54][55][56][57] Overall, this research provides new contributions to the development of therapies for Hepatitis E through computational approaches.…”

Section: Resultsmentioning

confidence: 99%

Hepatitis E Inhibited by Rosmarinic Acid Extract from Clove Plant (Syzygium Aromaricum) through Computational Analysis

Sunadi,

Al Aziz,

Fitri

et al. 2023

This study aims to evaluate the potential of Rosmarinic Acid as an inhibitor against Hepatitis E by interacting with the active site of the Tyrosine FYN protein. Computational approaches were employed to predict the molecular interactions between Rosmarinic Acid and Tyrosine FYN. The research methodology involved the use of software such as Pymol, Pyrex, Protein Plus, and the Lepinski Rule. Docking analysis was conducted using Pymol to obtain information about the binding energy between Rosmarinic Acid and Tyrosine FYN. The results of the analysis showed that Rosmarinic Acid exhibited a Binding Affinity of -8.3, -8, and -7.9, indicating a strong affinity towards the target protein. Additionally, Root Mean Square Deviation (RMSD) values of 0, 15.905, and 17.014 were used to assess the stability of the formed protein-ligand complex. Analysis using Protein Plus revealed interactions between Rosmarinic Acid and Tyrosine FYN. Furthermore, analysis using the Lepinski Rule to examine the physicochemical properties of Rosmarinic Acid indicated that the molecule had a mass of 360, 5 hydrogen bond donors, 8 hydrogen bond acceptors, a log P value of 1.76, and a molar reactivity of 89.8. These findings highlight the potential of Rosmarinic Acid as an inhibitor of Hepatitis E through its interaction with the Tyrosine FYN protein, providing a basis for the development of potential new therapies in the treatment of this disease.

“…These findings provide a strong foundation for further research involving in vitro and in vivo validation, as well as the discussion of sinensetin's potential as a therapeutic agent in the treatment of uric acid-related disorders. [45][46][47][48][49][50][51][52][53][54][55][56][57][58] Figure 2 and 3 depict the ligand sinensetin and ATP-binding cassette protein.…”

Section: Resultsmentioning

confidence: 99%

Study on the Inhibition of Sinensetin Extract from Cat's Whiskers Plant (Orthosiphon aristatus) on ATP Binding Cassette Sub-Family G Member 2 in Uric Acid

Faridah,

Verawati,

Oktavia

et al. 2023

This study aims to investigate the potential of sinensetin, a compound found in the Cat's Whiskers plant (Orthosiphon aristatus), as an inhibitor in inhibiting uric acid through its interaction with ATP Binding Cassette Sub-Family G Member 2 (ABCG2). The in-silico approach was employed using software tools such as Pymol, PyRx, Protein Plus, and Lepinski Rule. The results of molecular docking analysis using PyRx demonstrated significant interactions between sinensetin and ABCG2, with Binding Affinity values of -6.8, -6.6, and -6.6, and RMSD values of 0, 0.785, and 1.379. The analysis using Protein Plus confirmed the interaction between sinensetin and ABCG2, supporting the previous docking findings. Furthermore, the evaluation of pharmacokinetic parameters using the Lepinski Rule of Five revealed that sinensetin meets the criteria as a potential drug compound, with a molecular weight of 372, no hydrogen bond donors, seven hydrogen bond acceptors, a log P value of 3.345, and a molar reactivity of 98.5. This research provides new insights into the development of uric acid therapy through an in-silico approach, and these findings can serve as a basis for further research involving in vitro and in vivo validation.