ANALISIS DOCKING MOLEKULER SENYAWA TURUNAN 3-AMINOPIRIDIN-2(1H)-ON TERHADAP ENZIM REVERSE TRANSCRIPTASE HIV-1

Aprilla, Demetria Ulin Suci (2014) ANALISIS DOCKING MOLEKULER SENYAWA TURUNAN 3-AMINOPIRIDIN-2(1H)-ON TERHADAP ENZIM REVERSE TRANSCRIPTASE HIV-1. Skripsi thesis, Universitas Setia Budi Surakarta.

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Abstract

Reverse transcriptase (RT) is an essential enzyme for the human immunodeficiency virus (HIV) life cyle. One class of the anti-HIV is nonnucleoside reverse transcriptase inhibitors (NNRTIs), i.e pyridinone derivatives which is non-competitive inhibitors. 3-aminopyridin-2(1H)-one derivatives were docked to see interaction between the compounds and to know the correlation of IC50 data of 3-aminopyridin-2(1H)-one derivatives with the binding energy from docking process. For starting docking, 2D structure of 26 piridinone derivatives was made and optimized using Hyperchem. Protein target were downloaded from protein data bank (pdb) 2BE2 and was prepared. For validated, the calculation root mean square deviation (RMSD) must be less than 2Å. AutoDock Vina was used to docking. All analysis docking results were obtained using PyMol. There were four inhibition cluster and the dominant cluster was same with the inhibition cluster of ligand. The residue in the inhibition cluster ligand was Leu100A, Lys103A, Val106A, Tyr188A, Phe227A, Trp229A, Leu234A, His235A, Pro236A, and Pro96A which had hidrophobic interaction and the hydrogen interaction with Lys101A. The affinity were representated as ∆G binding (-5 till -10 kcal/mol), showed that adequate strong. In this research, ∆G didn't corelate with IC50 due to the affinity be followed by the intrinsic activity for obtain the efficacy. Keywords: HIV, Human Immunodeficiency Virus; Reverse transcriptase, RT; NNRTI, non-nucleoside reverse transcriptase; Antiviral; 3-aminopiridin-2(1H)on: docking

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	HIV, Human Immunodeficiency Virus; Reverse transcriptase, RT; NNRTI, non-nucleoside reverse transcriptase; Antiviral; 3-aminopiridin-2(1H)on: docking
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Fakultas Farmasi > Prodi S1 Farmasi
Depositing User:	Tifany Nur Arfiana
Date Deposited:	18 Feb 2020 04:15
Last Modified:	18 Feb 2020 04:15
URI:	http://repo.setiabudi.ac.id/id/eprint/2298

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