PENAMBATAN DAN SIMULASI DINAMIKA MOLEKULER ANTARA DESAIN VAKSIN DENGAN ADJUVAN BETA DEFENSIN DAN TOLL LIKE RECEPTOR 4 (TLR4)

SUSILO, ARIS (2022) PENAMBATAN DAN SIMULASI DINAMIKA MOLEKULER ANTARA DESAIN VAKSIN DENGAN ADJUVAN BETA DEFENSIN DAN TOLL LIKE RECEPTOR 4 (TLR4). Skripsi thesis, Universitas Setia Budi.

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Abstract

SARS-COV-2 is a new virus that is still growing rapidly in the world and is designated as a global threat. Until now the development of the SARS-CoV-2 vaccine is still a priority for researchers around the world. This study aims to determine the interaction of atomic vaccine design with Toll like Receptor 4, so as to obtain a safe and stable vaccine design as seen in the RSMD (Root Mean Square Deviation) and RSMF (Root Mean Square Fluctuation) data generated in the molecular dynamics simulation process. based vaccine design Webserver. The vaccine design was made using sequences obtained from Uniprot. Sequences with the highest antigenicity were identified by Epitope (Major Hiscompatibility) MHC-1, II, and B cells. Epitope was constructed in 3D by combining the epitope obtained with the adjuvant Bete Defensin. Molecular docking in this study was carried out using webserver HADDOCK 2.4 as well as molecular dynamics simulation using eYASARAsoftware. The vaccine design obtained has an antigenicity of 0.5114, the vaccine design is also predicted to be structurally stable with a molecular weight of 42.47 Kda, has a GRAVY value of -0.056, a Procheck value of 86.15%, and an ERRAT of 0 error. Molecular anchoring has a value of -104.867. Molecular dynamics simulation using YASARA obtained an average of RMSD 5.244 and RMSF 2.05 Angstrom. The HADDOCK 2.4 molecular anchoring value has a good value so that it can be concluded that the vaccine design with Beta Defensin and TLR 4 adjuvants is predicted to have effectiveness in responding to the body's immune system, while the average RMSD and RMSF values generated from molecular dynamics simulations also indicate that the vaccine design with adjuvants Beta Defensin and TLR 4 predictable can bind strongly to induce an immune response. Keywords: SARS-CoV-2, vaccine design, molecular tethering, molecular dynamics

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	SARS-CoV-2, vaccine design, molecular tethering, molecular dynamics
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Fakultas Farmasi > Prodi S1 Farmasi
Depositing User:	Tifany Nur Arfiana
Date Deposited:	09 Nov 2022 07:10
Last Modified:	09 Nov 2022 07:10
URI:	http://repo.setiabudi.ac.id/id/eprint/5442

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