ANALISIS DOCKING MOLEKULER SENYAWA DERIVAT PHTHALIMIDE SEBAGAI INHIBITOR NONNUKLEOSIDA HIV-1 REVERSE TRANSCRIPTASE BESERTA PREDIKSI PARAMETER ADME DAN TOKSISITAS

Listyani, Tiara Ajeng (2019) ANALISIS DOCKING MOLEKULER SENYAWA DERIVAT PHTHALIMIDE SEBAGAI INHIBITOR NONNUKLEOSIDA HIV-1 REVERSE TRANSCRIPTASE BESERTA PREDIKSI PARAMETER ADME DAN TOKSISITAS. Tesis thesis, Universitas Setia Budi Surakarta.

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Abstract

Phthalimide derivate compounds was reported as a new class of nonnucleoside reverse tranckriptase inhibitors. Docking molekuler analysis in phthalimide derivative compounds against reverse transcriptase enzym necessary to determine the affinity and interaction patterns between the above compounds with reverse transcriptase enzym. Derived compounds phthalimide geometry optimized using VegaZZ software then performed by way of target preparation, ligand preparation, docking method validation, and analysis of docking using PyRx-Python0.8 - AutoDock vina so we get to the target ligand interactions, free energy bonding, hydrogen bonding, and interaction patterns. Interaction pattern seen in thirty-three phthalimide derivatives with reverse transcriptase enzym showed hydrogen bonding with amino acids Lys101 where the interaction is similar to the interaction of TIBO R 86183 compounds which are the original ligands of the target protein. The prediction of the ADME in this study using SwissADME which is run online where thirty-three phthalimide derivate compounds have molecular weight, hydrogen donor and acceptor bond, and log P that meet the criteria of Lipinski Rules. Prediction of toxicity in this study using in silico method with Toxtree v1.60 and it is known that phthalimide derivate compounds are not carcinogenic and mutagenic. Keywords: nonnucleoside reverse transcriptase inhibitor, phthalimide, AutodockVina, SwissADME, Toxtree

Item Type: Thesis (Tesis)
Uncontrolled Keywords: nonnucleoside reverse transcriptase inhibitor, phthalimide, AutodockVina, SwissADME, Toxtree.
Subjects: R Medicine > RS Pharmacy and materia medica
Divisions: Fakultas Farmasi > Prodi S2 Farmasi
Depositing User: Mrs NOVI HANDAYANI
Date Deposited: 01 Nov 2019 03:40
Last Modified: 01 Nov 2019 03:40
URI: http://repository.setiabudi.ac.id/id/eprint/3470

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