@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 {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 {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} } @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} } @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} } @article {1912, title = {In Silico Study of the Potential of Endemic Sumatra Wild Turmeric Rhizomes (Curcuma Sumatrana: Zingiberaceae) As Anti-Cancer}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {December 2022}, pages = {806-812}, type = {Research Article }, chapter = {806}, abstract = {

Cancer is one of the diseases that is the highest cause of death in humans. Most human cancer cells are formed as a result of over-expression of anti-apoptotic proteins. Thus, the activation of these proteins can inhibit pro-apoptotic proteins, then apoptosis will be inhibited so that other apoptotic pathways need to be activated to prevent cancer cells from developing. Current cancer treatments, such as chemotherapy using synthetic compounds, have various side effects, so research on natural based therapies can be used as an alternative in cancer treatment. Curcuma sumatrana is one of the plants of the Zingiberaceae family which is an endemic plant from Sumatra which is found along the Bukit Barisan. The research was carried out in silico by analyzing the potential bioactivity of the compounds, testing the bioavailability, toxicity, and molecular docking of the bioactive compounds from the ethanol extract of the rhizome of C. sumatrana which had been previously identified through gas chromatography-mass spectroscopy (GCMS) analysis. The results obtained that the compound 9-Acetyl-S-octahydrophenanthrene and 3-Oxoandrosta- 1,4-dien-17.beta.-spiro-2{\textquoteright}-3{\textquoteright}-oxo-oxetanecontained in C. sumatrana has the potential to be developed as an anticancer where the compound has good bioavailability value and is not toxic and potentially can trigger apoptosis. However, the results of this study need to be analyzed further with an in vitro or in vivo approach.

}, keywords = {Anticancer, C. sumatrana, in silico}, doi = {10.5530/pj.2022.14.171}, author = {Aldi Tamara Rahman and Rafia and Aiken Jethro and Putra Santoso and Viol Dhea Kharisma and Ahmad Affan Ali Murtadlo and Devi Purnamasari and Nunuk Hariani Soekamto and ANM Ansori and Kuswati and Riso Sari Mandeli and Kawther Ameen Muhammed Saeed Aledresi and Nur Farhana Mohd Yusof and Vikash Jakhmola and Maksim Rebezov and Maksim Rebezov and Rahadian Zainul and Kiran Dobhal and Tarun Parashar and Muhammad Arya Ghifari and Deffi Ayu Puspito Sari} } @article {1874, title = {The phytochemical and pharmacological activity of extract Kirinyuh (Chromolaena odorata L.) leaves: A Review}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {October 2022}, pages = {580-586}, type = {Research Article}, chapter = {580}, abstract = {

C. odorata L. is considered to be a plant weed that is scattered in various climates. As a weed, this plant contains a variety of beneficial secondary metabolites. Several studies have shown the benefits of C. odorata L. leaf extract. This study reviews the metabolite content and the pharmacological activities of C. odorata L. leaf extract. A literature search was carried out to obtain various studies related to the use of this plant extract. Secondary metabolites identified in C. odorata L. are alkaloids, flavonoids, tannins, saponins, and steroids. Several reports have also shown that even though it is considered a weed, C. odorata L. leaf extract also provides many benefits due to its pharmacological activities. Various pharmacological activities include anti-inflammatory, anti-microbial, antioxidant, antidyslipidemia, hematologic agent, antidiabetic and anti-cataract, analgesic and antipyretic, wound healing, anti-malaria, mosquito larvicidal, antihypercholesterolemia, and antifungal.

}, keywords = {Characterization, Chromolaena odorata, Kirinyuh, Pharmacological activity, Phytochemical}, doi = {10.5530/pj.2022.14.139}, author = {Erna Harfiani and Yudhi Nugraha and Citra Ayu Aprilia and Feda Anisah Makkiyah and Ratna Puspita and Viol Dhea Kharisma and Muhammad Hermawan Widyananda and Ahmad Affan Ali Murtadlo and Dora Dayu Rahma Turista and Muhammad Badrut Tamam and Riso Sari Mandeli and Mirella Fonda Maahury and Devi Purnamasari and Muhammad Arya Ghifari and Muhammad Thoriq Albari and Muhammad Raffi Ghifari and Asmi Citra Malina A. R. Tasakka and Alexander Patera Nugraha and Rahadian Zainul} }