@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 {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 {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 {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 {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 {1913, title = {Correlation of the Presence of Non Structural-1 (NS1) Antigen Dengue Virus with Severity of Dengue Infection}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {December 2022}, pages = {813-816}, type = {Research Article }, chapter = {813}, abstract = {

Dengue is a major public health threat worldwide, affecting approximately 3 billion people. More than 100 countries in the world located in tropical and subtropical areas, there are at least 100 to 400 million people infected with the dengue virus which causes dengue hemorrhagic fever (DHF). Soluble Non Structural Protein (sNS1) DENV is a soluble NS1 protein that is secreted and found in the serum of patients during acute infection. Because of its presence early in infection, sNS1 is used as a diagnostic indicator of acute dengue infection. NS1 can directly activate platelets through TLR4 and can further increase platelet aggregation, endothelial cell adhesion, and phagocytosis by macrophages that can cause thrombocytopenia so that high sNS1 levels are associated with disease severity. From the results of the study showed p \<0.05. This indicates that there is a correlation between the presence of NS1 and the severity of dengue infection.

}, keywords = {Dengue virus, NS1 antigen, Thrombocytopenia}, doi = {10.5530/pj.2022.14.172}, author = {Ichwan Baihaki and Beti Ernawati Dewi and Viol Dhea Kharisma and Ahmad Affan Ali Murtadlo and Muhammad Badrut Tamam 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 Pavel Burkov and Marina Derkho and Pavel Scherbakov and Rahadian Zainul and Muhammad Raffi Ghifari and Asmi Citra Malina AR Tasakka and Tengku Siti Hajar Haryuna} } @article {1808, title = {In Silico Phytochemical Compounds Screening of Allium sativum Targeting the Mpro of SARS-CoV-2}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {June 2022}, pages = {604-609}, type = {Research Article}, chapter = {604}, abstract = {

The global pandemic of coronavirus disease is still widely spread across the world causing catastrophic effect in both human life and global economy. By the end of year 2021, it has caused a total of 5.437.636 deaths across the world. Indonesia has rich plant biodiversity including medicinal plants that may be used for combating the virus. One of the commonly used medicinal plants comes from Allium species and it has been proved to have antiviral activity. Conducting an in silico study, we screened bioactive compounds that came from Allium sativum to fight against coronavirus through the inhibition of 3CL-Pro, one of the major protease that have an active role for viral replication. Molecular docking of compounds from Allium sativum to 3CL-Pro resulting in the discovery of 5 compounds that have the best binding affinity to 3CL-Pro, which are squalene, 1,4-dihydro-2,3-benzoxathiin 3-oxide, 1,2,3-propanetriyl ester, trans-13-octadecenoic acid and methyl-11-hexadecenoate with binding affinity of -7, -6.5, -5.9, -5.7 and -5.6 kcal/mol, respectively. It is very likely that these compounds can be candidates for therapeutic agents and these candidates need to be studied further.

}, doi = {10.5530/pj.2022.14.78}, author = {Priscilla Listiyani and Viol Dhea Kharisma and Arif Nur Muhammad Ansori and Muhammad Hermawan Widyananda and Rasyadan Taufiq Probojati and Ahmad Affan Ali Murtadlo and Dora Dayu Rahma Turista and Md. Emdad Ullah and Vikash Jakhmola 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 {1914, title = {An In Silico Study to Explore the Role of EGFR in Ovarian Cancer}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {December 2022}, pages = {817-821}, type = {Research Article }, chapter = {817}, abstract = {

EGFR is a tyrosine kinase receptor that has a role in the tumorigenesis of many types of solid tumors. Aberrantly phosphorylated or overexpressed EGFR is associated with cellular proliferation, prevention of apoptosis, activation of invasion and metastasis, and stimulation of tumor-induced neovascularization. EGFR{\textquoteright}s hyperactivity has been observed in ovarian cancer. Although conventional chemotherapy and surgery for advanced ovarian cancer have improved over the years, still there is a critical need for the development of molecular targeted therapies. The major challenge for this approach is the complete understanding of the protein structure of this mega receptor. In this study, we explored this receptor using in silico tools. The protein structure of the EGFR kinase domain (PDB ID: 1M17) and co-crystal containing EGFR and PTP1B kinase domain fragment (PDB ID: 3I7Z) were obtained from the RCSB Protein Data Bank. We performed protein-protein docking using BioLuminate. It was found in this study that the DADEYL segment of EGFR (position 988-993) which includes autophosphorylated tyrosine at position 992, is the segment that is responsible for the overexpression of this receptor in ovarian cancer. There are currently two main classes of clinically-approved drugs which downregulate EGFR activity; tyrosine kinase inhibitors (TKIs) and monoclonal antibodies (Mabs). However, treatment with both type of therapies has been met with shortcomings. Therefore, there is a need for further studies to explore the suitable ligands that can downregulate its activity.

}, keywords = {EGFR, In silico study, Protein-protein docking, Tyrosine kinases}, doi = {10.5530/pj.2022.14.173}, author = {Vikash Jakhmola and Tarun Parashar and Pallavi Ghildiyal and ANM Ansori and Rajeev Kumar Sharma and N. G. Raghavendra Rao and Kapil Kalra and Nishan Singh and Nidhi Nainwal and Rajeev Kumar Singh and M. P Singh and Vishwadeepak Kimothi and Alok Bhatt and Ashish Dimri and Ravi Kumar and Amit Semwal and Nur Sofiatul Aini and Maksim Rebezov} } @article {1910, title = {Nano Transdermal Delivery Potential of Fucoidan from Sargassum sp. (Brown Algae) as Chemoprevention Agent for Breast Cancer Treatment}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {December 2022}, pages = {789-795}, type = {Research Article }, chapter = {789}, abstract = {

Conventional chemotherapy substances are associated with mild to severe side effects that affect both healthy and cancer cells. It is presumed to improve therapeutic efficacy in coexistence reducing chemotherapy{\textquoteright}s side effects. Fucoidan is an anticancer bioactive compound derived from Sargassum sp. that has low cytotoxic activity. The purpose of this study was to explore the effectiveness of anticancer activities of fucoidan from Sargassum sp. against breast cancer then analyze the suitability of nano transdermal patch of fucoidan and blueprint the long-term research design of nano transdermal patch as a chemoprevention agent in the chemotherapeutic management of breast cancer. This research was performed through a literature study and in silico study by imposing carbonic anhydrase IX (CA IX) as a marker of hypoxia and metastatic state of cancer cells. The results showed that the fucoidan from Sargassum sp. effectively induced apoptosis and prevented metastasis of breast cancer cells through the Bcl-2, Bcl-w, and bad pathways. Fucoidan, in addition, was predicted to inhibit CA IX by Glu4 Glu5, Leu7, Pro8, and Asp6 residues. Therefore, the delivery of fucoidan is favored to have a local effect on the site of breast cancer cells by nano transdermal patch preparations using fucoidan nanoparticle polymer. Further nano transdermal patch development as a treatment for breast cancer is suggested through the stages of formulation optimization, optimum formula activity testing, patent filing, and distribution in health services.

}, keywords = {Anticancer, Breast cancer, Fucoidan, Nano transdermal, Sargassum sp. .}, doi = {10.5530/pj.2022.14.169}, author = {Syeftyan Muhammad Ali Hamami and Michelle Fai and Ahmad Fariduddin Aththar and M Nizam Zulfi Zakaria and Viol Dhea Kharisma and Ahmad Affan Ali Murtadlo and Muhammad Badrut Tamam and Vikash Jakhmola and Muhammad Hermawan Widyananda and Dora Dayu Rahma Turista and Maksim Rebezov and Nikolai Maksimiuk and Nataliya Kulmakova and Evgeniya Latynina and ANM Ansori and Rahadian Zainul and Riso Sari Mandeli and Devi Purnamasari and Oski Illiandri and Khoirun Nisyak and Ernarisa Fitri} } @article {1812, title = {Potential Roles of Purslane (Portulaca oleracea L.) as Antimetabolic Syndrome: A Review}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {June 2022}, pages = {710-714}, type = {Review Article}, chapter = {710}, abstract = {

The number of cases of obesity and type 2 diabetes mellitus (T2DM) is part of the metabolic syndrome case. Purslane (Portulaca oleracea L.) is a plant that has been clinically tested and has the potential to prevent and treat metabolic syndrome as well as pathogenic and pathophysiological activities that cause disease. The aim of this study is to discuss and conclude information regarding the activity and use of purslane (P. oleracea) as an antimetabolic. This review article is based on scientific publications found on Google Scholar and PubMed databases using the keywords of {\textquotedblleft}Portulaca obesity{\textquotedblright}, {\textquotedblleft}Portulaca overweight{\textquotedblright}, {\textquotedblleft}Portulaca dyslipidemia{\textquotedblright}, and {\textquotedblleft}Portulaca metabolic syndrome{\textquotedblright}. This plant acts on numerous pathways in the metabolic syndrome such as reduction of lipids, blood sugar, body weight and total cholesterol. Purslane (P. oleracea) can be used as a candidate for a new herbal plant as an anti-metabolic syndrome.

}, keywords = {Body weight, Insulin resistance, Metabolic syndrome, Obesity., Portulaca oleracea}, doi = {10.5530/pj.2022.14.90}, author = {Nur Sofiatul Aini and Arif Nur Muhammad Ansori and Viol Dhea Kharisma and Muhammad Farraz Syadzha and Muhammad Hermawan Widyananda and Ahmad Affan Ali Murtadlo and Rasyadan Taufiq Probojati and Md. Emdad Ullah and Sin War Naw and Vikash Jakhmola and Rahadian Zainul} }