Tahir, Masdiana and Baharuddin, Muhryadi and Najib, Ahmad (2023) In Silico Screening of Brotowali (Tinospora crispa l.) Chemical Compounds as α-Glucosidase Inhibitor Using the Pyrx Program. AIP Conference Proceedings, 2595.
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In silico screening of brotowali (Tinospora crispa L.) chemical compounds as.pdf Download (1MB) |
Abstract
This study aims to determine the chemical compound of brotowali (Tinospora crispa L.)which has the potential as an α-glucosidase inhibitor in silico.The method employed was Molecular docking with the PyRx program. Theα-glucosidase enzyme model as receptor was downloaded from the Protein Data Bank (PDB) database with the code of 1LWJ while the chemical compound model as a test ligand was retrieved from the Zinc and KNApSAcK databases with positive control of acarbose. The validation of the docking method showed an RMSD value of 0.901Å. The findings showed that the 35 chemical compounds from brotowali (Tinospora crispa L.)had a bond-free energy value(ΔG)ranging from-5.2 kcal/mol to -11.6 kcal/mol. 4 potential chemical compounds to be developed as α-glucosidase inhibitors with ΔGbetter than acacia (ΔG-9.8kcal/mol), namelyN-acetylanonaine (-11.6 kcal/mol), Stigmasterol (-10.7kcal/mol), NFormylanonaine (-10.6 kcal/mol),and Berberine (-10.3 kcal/mol).
| Item Type: | Article |
|---|---|
| Subjects: | R Medicine > RS Pharmacy and materia medica |
| Divisions: | FAKULTAS FARMASI |
| Depositing User: | operator 10 |
| Date Deposited: | 02 Jul 2024 03:18 |
| Last Modified: | 02 Jul 2024 03:18 |
| URI: | http://repository.umi.ac.id/id/eprint/6514 |
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