In Silico Study of Rhamnocitrin Extract from Clove Syzygium Aromaricum in Inhibiting Adenosine A1 Adenylate Cyclase Interaction
Nita Yessirita, Rismi Verawati, Devi Purnamasari, Rollando Rollando, Riso Sari Mandeli, Muhammad Thoriq Albari, Putri Azhari, Rahadian Zainul, Viol Dhea Kharisma, Vikash Jakhmola, Максим Борисович Ребезов, ANM Ansori · Pharmacognosy Journal · 2023
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.