Eko Susetyarini, Endrik Nurrohman, Moh. Mirza Nuryady, Diani Fatmawati, Rahadian Zainul
Docking is a method to predict the strength of the interaction between the receptor and the ligand based on the binding affinity value. The docking carried out in this study is a specific docking with a grid box imitating the bond between AR and inhibitor control drugs. This study aimed to investigate stigmasterol from beluntas leaves potential molecularly as antifertility in men. This type of research is descriptive and exploratory. The research was carried out from November to December 2019. The research was carried out with the help of Indonesia's Bioinformatics and Biomolecular Analysis Organization (INBIO). Method of analysis with 3 steps: (1) Looking for a collection of metabolites and pass online, (2) molecular docking and MD simulation, and (3) drug-likeness and toxicity. Determination of compound potency based on binding affinity value. The more negative the binding affinity, the stronger the interaction between the receptor and the ligand. The results showed that it was predicted that stigmasterol could attach to the same active site (of Methyltrienolone) as the control to affect AR. Stigmasterol has a binding affinity value close to that of the inhibitor control, which is-5.4 kcal/mol, while the inhibitory control has a binding affinity value of-4.6 kcal/mol. The ideal value for control is-7 kcal/mol. The results of the MD Simulation analysis found that the AR-Stigmasterol complex was more stable than the AR-Cyproterone acetate complex due to its lower RMSD and RMSF values. The finding of this study confirmed that stigmasterol from beluntas leaves has the potential as an antifertility for men. © 2023 by SPC (Sami Publishing Company).
Department of Biological Education, Faculty of Teaching and Education, Universitas Muhammadiyah Malang, Tlogomas Street No. 246, East Java, Malang, 034146431, Indonesia; Department of Chemistry, Faculty of Mathemetics and Natural Sciences, Universitas Negeri Padang, Indonesia
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