@article {2105, title = {Hepatitis E Inhibited by Rosmarinic Acid Extract from Clove Plant (Syzygium Aromaricum) through Computational Analysis}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {518-523}, type = {Original Article }, chapter = {518}, abstract = {

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.

}, keywords = {Hepatitis E, Molecular Docking., Rosmarinic acid, Syzygium aromaricum, Tyrosine FYN}, doi = {10.5530/pj.2023.15.112}, author = {Sunadi and Saddam Al Aziz and Fadhilah Fitri and Devni Prima Sari and Muhammad Raffi Ghifari and Rismi Verawati and Nita Yessirita and Oski Illiandri and Riso Sari Mandeli and Devi Purnamasari and Putri Azhari and Rahadian Zainul and Viol Dhea Kharisma and Vikash Jakhmola and Maksim Rebezov and ANM Ansori} } @article {1841, title = {Bioactive Compounds from Purslane (Portulaca oleracea L.) and Star Anise (Illicium verum Hook) as SARS-CoV-2 Antiviral Agent via Dual Inhibitor Mechanism: In Silico Approach}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {August 2022}, pages = {352-357}, type = {Original Article }, chapter = {352}, abstract = {

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes the COVID-19 pandemic that infects humans and attacks the body{\textquoteright}s immune system. The purpose of the study was to identify the potential of bioactive compounds in purslane (Portulaca oleracea L.) and star anise (Illicium verum Hook) via a dual inhibitor mechanism against SARS-CoV-2 proteases with an in silico approach. The samples were obtained from PubChem and RSCB PDB. Antivirus probability prediction was performed on PASS Online. Virtual screening was performed with PyRx via molecular docking. Visualization was used by PyMol and Discovery Studio. Compounds with the best antiviral potential are indicated by the low binding affinity value to the target proteins, namely SARS-CoV-2 TMPRSS2 and PLpro. The results showed that purslane luteolin has the best antiviral potential. However, further studies are required to validate this computational prediction.

}, keywords = {Antiviral agent, Illicium verum Hook, in silico, Portulaca oleracea L., SARS-CoV-2}, doi = {10.5530/pj.2022.14.106}, author = {Nur Sofiatul Aini and Viol Dhea Kharisma and Muhammad Hermawan Widyananda and Ahmad Affan Ali Murtadlo and Rasyadan Taufiq Probojati and Dora Dayu Rahma Turista and Muhammad Badrut Tamam and Vikash Jakhmola and Dony Novaliendry and Riso Sari Mandeli and Budhi Oktavia and Muhammad Thoriq Albari and Saddam Al Aziz and Muhammad Raffi Ghifari and Okta Suryani and Putri Azhari and Muhammad Arya Ghifari and Devi Purnamasari and Agariadne Dwinggo Samala and Mirella Fonda Maahury and ANM Ansori and Rahadian Zainul} } @article {1873, title = {In Silico Screening of Bioactive Compounds from Garcinia mangostana L. Against SARS-CoV-2 via Tetra Inhibitors}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {October 2022}, pages = {575-579}, type = {Research Article}, chapter = {575}, abstract = {

The global COVID-19 pandemic caused by SARS-CoV-2 has been the resulted of massive human deaths since early 2020. The purpose of this study was to determine the potential of mangosteen (Garcinia mangostana L.) as an inhibitor of RBD spike, helicase, Mpro, and RdRp activity of SARS-CoV-2 with an in silico approach. The samples were obtained from PubChem and RCSB PDB. Analysis of the similarity of the drug was carried out with the Swiss ADME on the basis of Lipinski rule of five. Prediction of antivirus probabilities was carried out using PASS Online. Molecular screening was performed using PyRx through molecular docking. Discovery Studio was used for visualization. The bioactive compounds with the highest antiviral potential were indicated with the lowest binding affinity to the targeted proteins RBD spike, helicase, Mpro, and RdRp of SARS-CoV-2. The results indicated that mangiferin has the greatest potential as a potential antiviral. However, more research is required to validate the results of these computational predictions.

}, keywords = {Antiviral agent, Garcinia mangostana L., in silico, SARS-CoV-2}, doi = {10.5530/pj.2022.14.138}, author = {Nur Sofiatul Aini and Viol Dhea Kharisma and Muhammad Hermawan Widyananda and Ahmad Affan Ali Murtadlo and Rasyadan Taufiq Probojati and Dora Dayu Rahma Turista and Muhammad Badrut Tamam and Vikash Jakhmola and Elsa Yuniarti and Saddam Al Aziz and Muhammad Raffi Ghifari and Muhammad Thoriq Albari and Riso Sari Mandeli and Muhammad Arya Ghifari and Devi Purnamasari and Budhi Oktavia and Amalia Putri Lubis and Fajriah Azra and Fadhilah Fitri and ANM Ansori and Maksim Rebezov and Rahadian Zainul} }