@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 {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} }