@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 {2104, title = {In Silico Study of Rhamnocitrin Extract from Clove Syzygium Aromaricum in Inhibiting Adenosine A1 Adenylate Cyclase Interaction}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {512-517}, type = {Original Article }, chapter = {512}, abstract = {

This study aims to analyze the potential of Rhamnocitrin, a compound found in clove extract (Syzygium aromaticum), as an inhibitor of Adenylate Cyclase through an in-silico approach. The research method involves the use of software such as Pymol, PyRx, Protein Plus, and Lipinski Rule for molecular interaction analysis and physicochemical characterization of Rhamnocitrin. The analysis results show that Rhamnocitrin has significant affinity towards Adenosine A1 with Binding Affinity values of -6.1, -5.8, and -5.7. RMSD analysis indicates good stability of the formed protein-ligand complexes, with RMSD values of 0, 3.129, and 3.696. Analysis using Protein Plus software reveals the interaction between Rhamnocitrin and Adenosine A1, while the lipinski analysis shows physicochemical characteristics of Rhamnocitrin that meet important criteria, such as a mass of 300, 3 hydrogen bond donors, 6 hydrogen bond acceptors, log P of 2.6, and molar reactivity of 77.27. These findings provide new insights into the development of potential therapies involving clove extract and Rhamnocitrin as inhibitors of Adenylate Cyclase, and further research is needed to validate their effectiveness and safety.

}, keywords = {Adenosine A1, Adenylate Cyclase inhibition, Molecular Docking., Rhamnocitrin, Syzygium aromaricum}, doi = {10.5530/pj.2023.15.111}, author = {Nita Yessirita and Rismi Verawati and Devi Purnamasari and Rollando Rollando and Riso Sari Mandeli and Muhammad Thoriq Albari and Putri Azhari and Rahadian Zainul and Viol Dhea Kharisma and Vikash Jakhmola and Maksim Rebezov and ANM Ansori} } @article {2083, title = {Interaction of Cynaroside from Orthosiphon Aristatus Plant Extract on TNF Alpha as a Stimulant in Malaria and Asthma}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {581-586}, type = {Research Article}, chapter = {581}, abstract = {

This research aims to investigate the interaction between cynaroside, a natural compound found in Orthosiphon aristatus plant extract, with TNF Alpha as a stimulant in the context of malaria and asthma. The research method involved an in-silico approach using software such as Pymol, PyRx, Protein Plus, and the Lepinski Rule. The results of the study showed that cynaroside has a significant interaction with TNF Alpha, as indicated by high Binding Affinity values of -9.6, -9.3, and -9.2. Analysis using Protein Plus confirmed the interaction between cynaroside and TNF Alpha. Additionally, evaluation using the Lepinski Rule of Five revealed that cynaroside has physicochemical characteristics suitable as a potential drug compound, with a mass of 448, hydrogen bond donors of 7, hydrogen bond acceptors of 11, log p -0.401, and molar reactivity of 105.2. These findings provide a deeper understanding of the potential of cynaroside in regulating the immune response to malaria and asthma through its interaction with TNF Alpha. These results can serve as an important basis for further research in the development of more targeted and effective therapies for both of these diseases

}, keywords = {Asthma., Cynaroside, Malaria, Molecular docking, Orthosiphon aristatus, TNF Alpha}, doi = {10.5530/pj.2023.15.123}, author = {Rahadian Zainul and Rismi Verawati and Gemini Alam and Khoirun Nisyak and Trisna Kumala Sari and Muhammad Arya Ghifari and Ritbey Ruga and Putri Azhari and Romadhon and Himmatul Barroroh and Riso Sari Mandeli and Devi Purnamasari and Viol Dhea Kharisma and Vikash Jakhmola and Maksim Rebezov and ANM Ansori} } @article {2084, title = {Stimulation of Emodin from Aloe Vera on Protein Kinase PIM1 in the Central Nervous System Through In Silico Analysis}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {587-592}, type = {Research Article}, chapter = {587}, abstract = {

This study aims to investigate the potential of Emodin, a compound found in Aloe vera, as a stimulator of Protein Kinase PIM1 in the central nervous system using an in-silico approach. The research method involves the use of software such as Pymol, Pyrex, Protein Plus, and Lepinski Rule. Firstly, the protein structure of the target Protein Kinase PIM1 was obtained from a protein database and prepared using Pymol. Next, the molecular structure of Emodin was imported into Pyrex and subjected to geometry optimization. Docking analysis using Pymol was performed to predict the molecular interactions between Emodin and Protein Kinase PIM1. Additionally, RMSD analysis was conducted to evaluate the stability of the protein-ligand complex formed. The docking analysis results showed that Emodin exhibited significant Binding Affinity, with values of -8.4, -8.3, and -8.2, indicating a strong affinity between Emodin and Protein Kinase PIM1. The RMSD analysis indicated the stability of the protein-ligand complex, with RMSD values of 0, 1.101, and 1.122. Furthermore, analysis using Protein Plus revealed the presence of interactions between Emodin and Protein Kinase PIM1 through hydrogen bonding and hydrophobic contacts. The results of the Lepinski Rule analysis demonstrated that Emodin fulfilled several important criteria in drug design, including a molecular weight of 270, 3 hydrogen bond donors, 5 hydrogen bond acceptors, a log p value of 1.887220, and a molar reactivity of 64.480385. These findings indicate the potential of Emodin as a stimulator of Protein Kinase PIM1 in the central nervous system and provide an important foundation for the development of potential therapies for central nervous system-related disorders.

}, keywords = {Central Nervous System, Emodin, Molecular Docking., PIM1 Kinase, Stimulation}, doi = {10.5530/pj.2023.15.124}, author = {Rahadian Zainul and Rismi Verawati and Ritbey Ruga and Muhammad Arya Ghifari and Devi Purnamasari and Putri Azhari and Viol Dhea Kharisma and Vikash Jakhmola and Maksim Rebezov and ANM Ansori} } @article {2069, title = {Study on the Inhibition of Sinensetin Extract from Cat{\textquoteright}s Whiskers Plant (Orthosiphon aristatus) on ATP Binding Cassette Sub-Family G Member 2 in Uric Acid}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {506-511}, type = {Original Article }, chapter = {506}, abstract = {

This study aims to investigate the potential of sinensetin, a compound found in the Cat{\textquoteright}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.

}, keywords = {ATP Binding Cassette, Molecular docking, Orthosiphon aristatus, Sinensetin, Uric Acid.}, doi = {10.5530/pj.2023.15.110}, author = {Anni Faridah and Rismi Verawati and Budhi Oktavia and Musa Ghufron and Devi Purnamasari and Muhammad Raffi Ghifari and Linda Rosalina 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 {1832, title = {In Silico Screening of Bioactive Compounds from Syzygium cumini L. and Moringa oleifera L. Against SARS-CoV-2 via Tetra Inhibitors}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {August 2022}, pages = {267-272}, type = {Original Article }, chapter = {267}, abstract = {

The global pandemic of COVID-19 has caused disastrous consequences for both humans and the economy. The purpose of this study was to determine the potential of juwet (Syzygium cumini L.) and moringa (Moringa oleifera L.) as inhibitors of RBD spike, helicase, Mpro, and RdRp activity of SARS-CoV-2 with an in-silico approach. Samples were obtained from PubChem and RSCB PDB databases. The drug similarity analysis was determined using Swiss ADME and the Lipinski rule of five. Prediction of antivirus probabilities is carried out with PASS Online. Molecular screening is performed by molecular docking using PyRx. Visualization was used using PyMol and Discovery Studio. The bioactive compounds with the best antiviral potential had the lowest affinity bonds to the target proteins against RBD spike, helicase, Mpro, and RdRp of SARS-CoV-2. Results show that ellagic acid from java plum and myricetin from moringa have the best potential as potential antivirals. However, more research is required to validate the results of these computational predictions.

}, keywords = {Antiviral agent, in silico, Moringa Oleifera L, SARS-CoV-2, Syzygium cumini L.}, doi = {10.5530/pj.2022.14.95}, 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 Devni Prima Sari and Muhammad Thoriq Albari and Devi Pernamasari and Muhammad Arya Ghifari and Muhammad Raffi Ghifari and Riso Sari Mandeli and Muhardi and Budhi Oktavia and Trisna Kumala Sari and Titi Sriwahyuni and Putri Azhari and Mirella Fonda Maahury and ANM Ansori and Rahadian Zainul} }