@article {2066, title = {Computational Evaluation of the Potential of Salicylate Compound from Syzygium aromaticum on Carbonic Anhydrase I as a Gastric Acid Stimulant}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {489-493}, type = {Original Article }, chapter = {489}, abstract = {

This article explores the potential of the salicylate compound (Syzygium Aromaticum) as a stimulant for Carbonic Anhydrase I in gastric acid secretion, using a computational approach. The research methods include molecular modeling with Pymol and Pyrex, determination of compound structure and interactions with Protein Plus, and examination of physicochemical properties using the Lipinski Rule. The results show that the Binding Affinity of salicylate with Carbonic Anhydrase I ranges from -7.3 to -6.5, with RMSD values of 0, 2.102, and 2.212, indicating good modeling quality. The interaction between salicylate and Carbonic Anhydrase I is also supported by the findings from Protein Plus. Furthermore, the salicylate compound complies with the Lipinski Rule, with a molecular weight of 137, 1 hydrogen bond donor, 3 hydrogen bond acceptors, a log P value of 0.34, and a molar reactivity of 34.16. This study highlights the prospect of salicylate as a potential modulator of Carbonic Anhydrase I.

}, keywords = {Carbonic Anhydrase I, Gastric Acid Stimulant, Molecular docking, Salicylate, Syzygium Aromaticum.}, doi = {10.5530/pj.2023.15.107}, author = {Rahadian Zainul and Rismi Verawati and Rauza Sukma Rita and Fadhli Ranuharja and Musa Ghufron and Agariadne Dwinggo Samala and Herland Satriawan and Muhammad Raffi Ghifari and Devi Purnamasari and Riso Sari Mandeli and Amalia Putri Lubis and Viol Dhea Kharisma and Vikash Jakhmola and Maksim Rebezov and ANM Ansori} } @article {2081, title = {In Silico Study on the Inhibition of Sitogluside from Clove Plant (Syzygium aromaticum) on Interleukin 2 in B and T Cell Proliferation}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {575-580}, type = {Research Article}, chapter = {575}, abstract = {

This research discusses an in-silico study of sitogluside found in the clove plant (Syzygium aromaticum) as a potential inhibitor of B and T cell proliferation through interaction with Interleukin-2. This study utilizes methods such as Swiss Target Prediction, Pymol, Pyrex, Protein Plus, and Lipinski{\textquoteright}s Rule to predict the biological activity and pharmacokinetic characteristics of sitogluside. From the docking simulation results, sitogluside exhibited strong interactions with interleukin-2 with RMSD values of 0, 1.637, and 2.299, and Binding Affinities of -5.7, -5.5, and -5.5, indicating its potential effectiveness as an inhibitor. In addition, sitogluside fulfills Lipinski{\textquoteright}s rule with a molecular mass of 520, 4 hydrogen bond donors and acceptors, a log P value of 2.3, and a molar reactivity of 133, indicating a high potential for good bioavailability in biological systems. These results suggest that sitogluside from the clove plant holds potential as a new therapy in inhibiting B and T cell proliferation, however further research is needed to validate these findings and explore its potential in clinical treatments.

}, keywords = {Cell Proliferation, Interleukin-2, Molecular docking, Sitogluside, Syzygium.}, doi = {10.5530/pj.2023.15.122}, author = {Linda Rosalina and Devi Purnamasari and Rismi Verawati and Okta Suryani and Muhammad Arya Ghifari and Amalia Putri Lubis and Rahadian Zainul and Riso Sari Mandeli and Viol Dhea Kharisma and Vikash Jakhmola and Maksim Rebezov and ANM Ansori} } @article {2067, title = {In Silico Study on the Potential of Guaiacol Extract from Green Tea (Camellia sinensis) as a Stimulant for Carbanoic Anhydrase II in Renal Tubular Acidosis}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {494-499}, type = {Original Article }, chapter = {494}, abstract = {

This study explores the potential of Guaiacol, a green tea extract from Camellia sinensis, as a stimulant in renal tubular acidosis through in-silico investigation on the Carbanoic Anhydrase II enzyme. Utilizing comprehensive computational tools including PyMOL, PyRx, Protein Plus, and the Lipinski{\textquoteright}s Rule of Five, a detailed examination of the molecular structure and its interactions with the target enzyme was conducted. The results from Protein Plus revealed interactions between Guaiacol and Carbanoic Anhydrase II. Quantitative parameters were determined with Binding Affinity values of -5, -4.7, and -4.5, along with RMSD values of 0, 0.956, and 1.412. The Lipinski{\textquoteright}s Rule of Five was employed to evaluate the compound{\textquoteright}s drug-like properties, with the findings indicating a molecular weight of 124, one hydrogen bond donor, two hydrogen bond acceptors, a log P of 1.4, and a molar reactivity of 34.65. Overall, these findings suggest that Guaiacol holds promising therapeutic potential in the treatment of renal tubular acidosis.

}, keywords = {Camellia sinensis., Carbanoic Anhydrase II, Guaiacol, Molecular docking, Renal Tubular Acidosis}, doi = {10.5530/pj.2023.15.108}, author = {Rahadian Zainul and Rismi Verawati and Agus Suprijono and Riso Sari Mandeli and Asri Peni Wulandari and Dony Novaliendry and Ritmaleni and Linda Rosalina and Muhammad Arya Ghifari and Amalia Putri Lubis and Viol Dhea Kharisma and Vikash Jakhmola and Maksim Rebezov and ANM Ansori} } @article {2063, title = {Interaction of Masilinic Acid from Clove Plant (Syzygium aromaticum) with CD81 Antigen in Inhibiting HIV Virus Regulation In Silico}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {484-488}, type = {Original Article }, chapter = {484}, abstract = {

This research explores the interaction of Masilinic Acid from the clove plant (Syzygium aromaticum) with the CD81 antigen to inhibit HIV virus regulation in silico. Using computational methods such as Pymol, Pyrex, and Protein Plus, we demonstrate that Masilinic Acid can significantly interact with the CD81 antigen. The obtained data shows binding affinities of -6.4, -6.2, and -5.7, and RMSD values of 0, 1.885, and 1.952. Further detailed interaction analysis with Protein Plus strengthens these findings, providing evidence of a strong interaction between Masilinic Acid and the CD81 antigen. This study also includes the testing of the Lepinski Rule of Five to assess the potential of Masilinic Acid as a drug candidate, with results indicating a mass of 472, three hydrogen bond donors, four hydrogen bond acceptors, a log P value of 6.2, and a molar reactivity of 134. These results indicate that Masilinic Acid has the potential as an inhibitor of the CD81-HIV interaction, which can be utilized as an effective antiviral strategy. Key words: Masilinic Acid, Clove plant, CD81 antigen, HIV virus, In silico.

}, keywords = {CD81 antigen, Clove plant, HIV virus, In Silico., Masilinic Acid}, doi = {10.5530/pj.2023.15.106}, author = {Rahadian Zainul and Elsa Yanuarti and Siti Amiroch and Muhammad Thoriq Albari and Rismi Verawati and Amalia Putri Lubis and AAA Murtadlo} } @article {2068, title = {Molecular Docking of Thaflavine from Camellia sinensis in Inhibiting B-Cell Lymphoma Through BCl2 Apoptosis Regulator: An In Silico Study}, journal = {Pharmacognosy Journal}, volume = {15}, year = {2023}, month = {August 2023}, pages = {500-505}, type = {Original Article }, chapter = {500}, abstract = {

This study aims to analyze the potential of Thaflavine, a compound found in green tea (Camellia sinensis), as an inhibitor in inhibiting B-cell lymphoma through its interaction with the BCl2 apoptosis regulator using an in-silico approach. The research methodology involved the use of software tools such as PyMOL, PyRx, Protein Plus, and the Lepinski Rule. Through molecular docking analysis using PyMOL and PyRx, the findings of this study demonstrate significant interactions between Thaflavine and BCl2, with Binding Affinity values of -5.5, -4.6, and -4.6, and RMSD values of 0, 1.436, and 2.292. The analysis using Protein Plus indicates the presence of interactions between Thaflavine and BCl2. Additionally, the analysis using the Lepinski Rule of Five reveals that Thaflavine meets the criteria as a potential drug compound, with a molecular weight of 549, 9 hydrogen bond donors, 12 hydrogen bond acceptors, a log P value of -2.5, and a molar reactivity of 119.17. The findings of this study provide important contributions to the development of therapies for B-cell lymphoma through an in-silico approach. However, further research is needed for in vitro and in vivo validation.

}, keywords = {Apoptosis Regulator BCl2, B-cell Lymphoma, Camellia sinensis., In-Silico Thaflavine, Molecular docking}, doi = {10.5530/pj.2023.15.109}, author = {Rahadian Zainul and Rismi Verawati and Herland Satriawan and Teresa Liliana Wargasetia and Devi Purnamasari and Amalia Putri Lubis and Bahrun and Riso Sari Mandeli and Muhammad Thoriq Albari and Viol Dhea Kharisma and Vikash Jakhmola and Maksim Rebezov and ANM Ansori} } @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} } @article {1872, title = {In Silico Study of Entry Inhibitor from Moringa oleifera Bioactive Compounds against SARS-CoV-2 Infection}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {October 2022}, pages = {565-574}, type = {Research Article}, chapter = {565}, abstract = {

The aim of this study is to screen the content of bioactive compounds of Moringa oleifera and to identify its potential as an antiviral against COVID 19 through an entry inhibitor mechanism using bioinformatics tools. The sample was obtained from PubChem database. Amino acis sequences were obtained from the NCBI. Protein modeling is made through the SWISSMODEL site. The target proteins for this study were SARS-CoV-2 Mpro and RdRp. The protein-inhibitory interaction of the drug from M. oleifera bioactive compounds to SARS-CoV-2 was predicted by molecular docking with PyRx software. The result shows that M. oleifera was a potential antiviral candidate for SARS-CoV-2 with an entry inhibitor mechanism through a compound, especially quercetin. The RFMS value of both interactions between Mpro and quercetion and RdRp with quercetin were not higher than 1.05. This result still needed further research to prove this prediction.

}, keywords = {Active site, COVID-19, Moringa oleifera, Mpro, RdRp}, doi = {10.5530/pj.2022.14.137}, author = {Nala Mawaddani and Ekris Sutiyanti and Muhammad Hermawan Widyananda and Viol Dhea Kharisma and Dora Dayu Rahma Turista and Muhammad Badrut Tamam and Vikash Jakhmola and Syamsurizal and Bayu Ramadhani Fajri and Muhammad Raffi Ghifari and Muhammad Thoriq Albari and Muhammad Arya Ghifari and Amalia Putri Lubis and Dony Novaliendry and Dwi Hilda Putri and Fadhilah Fitri and Devni Prima Sari and Alexander Patera Nugraha and ANM Ansori and Maksim Rebezov and Rahadian Zainul} }