@article {2341, title = {In Silico Gene Transcription of 4-Hydroxycinnamic Acid from Broccoli Fruit (Brassica oleracea var. italica) with Estrogen Receptor Beta Protein}, journal = {Pharmacognosy Journal}, volume = {16}, year = {2024}, month = {August 2024}, pages = {791-796}, type = {Original Article}, chapter = {791}, abstract = {

This study aims to explore the relationship between 4-Hydroxycinnamic Acid, a compound found in broccoli fruit (Brassica oleracea var. italica), and Estrogen Receptor Beta Protein through in silico analysis. The research was conducted using Pymol, MOE 2015, Discovery Studio 2016, and Lepinski Rule software. These tools were employed to model the structure of both the compound and protein, as well as to evaluate their interaction. The results revealed a significant interaction with a Binding Affinity of -6.4182. Moreover, the Root Mean Square Deviation (RMSD) measurements yielded a value of 3.8907, indicating the degree of agreement between the compound and protein structures. Analysis using the Lepinski Rule disclosed the characteristics of the compound 4-Hydroxycinnamic Acid, including a mass of 164, two hydrogen bond donors, three hydrogen bond acceptors, a log P value of 1.490, and a molar reactivity of 44.776. These findings provide valuable insights into the potential of 4-Hydroxycinnamic Acid in interacting with Estrogen Receptor Beta Protein, which could serve as a foundation for further research on the health benefits and therapeutic applications of this compound, contributing to the goal of good health and well-being.

}, keywords = {Brassica oleracea var. italica, good health and well-being., in silico, molecular interaction}, doi = {10.5530/pj.2024.16.131}, author = {Rahadian Zainul and Dheo Shalsabilla Novel and Herland Satriawan and Khang Wen Goh and Vikash Jakhmola and Maksim Rebezov and Sri Suwarni and Ria Septiana and Arif Nur Muhammad Ansori and Mochammad Aqilah Herdiansyah and Anni Faridah} } @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 {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} }