2019
DOI: 10.30598//ijcr.2019.6-nel
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Penambatan Molekuler α, β, dan γ-mangostin Sebagai Inhibitor α-amilase Pankreas Manusia

Abstract: In silico studies on interactions between the human pancreatic α-amylase (HPA) enzyme with α, β, and γ-mangostin ligands has been carried out using the molecular docking method. Ligands α, β, and γ-mangostin interact through the formation of hydrogen and van der waals bonds with residues on the enzyme active side. The α-mangostin ligands form seven hydrogen and six van der waals bonds with residues involved were Trp59, Gln63, Trp96, Thr163, Thr164, Ala198, His201, Glu233, and Asp300; β-mangostin forms five hyd… Show more

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Cited by 4 publications
(4 citation statements)
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“…The RMSD score was obtained from the optimization of conformation at the best position during the redocking process and the way the ligand binds to the protein. The smaller of RMSD score indicates that the expected position of the ligand is getting better because it is getting closer to the standard conformation or comparison (Gaspersz & Sohilait, 2019). The results of the validation between the ligands obtained an RMSD value of 1,275 Å.…”
Section: Resultsmentioning
confidence: 97%
“…The RMSD score was obtained from the optimization of conformation at the best position during the redocking process and the way the ligand binds to the protein. The smaller of RMSD score indicates that the expected position of the ligand is getting better because it is getting closer to the standard conformation or comparison (Gaspersz & Sohilait, 2019). The results of the validation between the ligands obtained an RMSD value of 1,275 Å.…”
Section: Resultsmentioning
confidence: 97%
“…A molecular docking study was conducted to address the possible interactions between compound 6 and the enzyme's active site. The validation of docking was performed by re-docking the native ligand (tropolone) with the RMSD value lower than 2 Å as shown in Table 2 (Fitriana & Royani, 2022;Gaspersz & Sohilait, 2019;Mulyati & Panjaitan, 2021). The result of binding energy and the possible interactions is shown in Table 3.…”
Section: Resultsmentioning
confidence: 99%
“…The basis for determining validation is the value of Root Mean Square Deviation (RMSD). The method is valid if the RMSD value is <2Å (Gaspersz & Sohilait, 2019).…”
Section: Methods Validationmentioning
confidence: 99%