PREDIKSI AKTIVITAS INHIBISI & TOKSISITAS BEBERAPA SENYAWA DALAM SIRIH HITAM (PIPER BETLE L. VAR NIGRA) SERTA SIRIH HIJAU (PIPER BETLE L.) SEBAGAI ANTIBAKTERI, ANTIFUNGI, ANTIVIRUS SECARA IN SILICO
Microbial resistance is a microbial condition that can survive the antimicrobial effect so that it becomes ineffective in clinical use. As an alternative, medicinal plants are used as a source of medicinal ingredients for further development, one of which is betel. The purpose of this study is to...
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| Format: | Final Project |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/50554 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | Microbial resistance is a microbial condition that can survive the antimicrobial effect so that it becomes
ineffective in clinical use. As an alternative, medicinal plants are used as a source of medicinal ingredients
for further development, one of which is betel. The purpose of this study is to predict the inhibitory and
toxicity activity of several test compounds in black betel and green betel leaves as antibacterial, antifungal
and antiviral using in silico method. Test and comparison compounds were docked against DNA gyrase
protein subunit B (5L3J), Cell division protein FtsZ (4DXD), Flavodoxin (6OHL), Dihydrofolate reductase
(4HOF), SARS-CoV-2 main protease (6LU7). Comparative compounds used are novobiocin, imipenem,
riboflavin, trimethoprim and nelfinavir. The 3D structure of test and comparison compounds was modeled
using GaussView and then optimized with Gaussian 09W. The optimized compound is then docked to the
target protein that has been validated using AutoDock Tools and its interactions are analyzed at the
protein binding site by comparing it to the comparison compound. The toxicity of the test compounds was
analyzed using Toxtree and ECOSAR. Based on the results of the analysis, it is predicted that the test
compounds that have lower bond free energy and the most similar interactions with the comparison
compound for cell division protein FtsZ are phytol compounds (-8.69 Kcal / mol), for DNA gyase subunit B
and dihydrofolate reductase are compounds quercetin (-7,13 Kcal / mol, -7,30 Kcal / mol). Whereas in the
flavodoxin target protein, it is predicted that the compound that has the most similar interaction with the
comparison is quercetin (-8.30 Kcal / mol) and for SARS-CoV-2 main protease is benzoin (-6.71 Kcal / mol)..
Quercetin have close to comparative bond interactions with LC50, EC50, and ChV values that are classified
as low concern from the toxicity test results using ECOSAR, but based on Toxtree these compounds have
high toxicity in Cramer rules and Kroes TTC.
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