PAMBUDI, DIMAS FAKHRI (2023) STUDI PENAMBATAN MOLEKUL SENYAWA KIKKANOL E DAN Z-3-(2,4,5-TRIMETOKSIFENIL)-2-PROPENAL PADA MUTASI 3CLpro SARS-CoV-2. S1 thesis, UNIVERSITAS MUHAMMADIYAH PURWOKERTO.

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Abstract

Background: SARS-CoV-2 was first reported in those identified as betacoronavirus having the ability to transmit via aerosols and fomites with a total of 765,222,932 cases and 6,921,614 deaths which have been reported in 180 countries and regions. Resistance in SARS-CoV-2 to drugs continues to develop so that the development of current anti-covid drugs continues. This is the background for conducting in silico studies to develop the potential of active compounds in herbal plants. Methods: kikkanol E and Z-3-(2,4,5-trimethoxyphenyl)-2-propenal compounds from herbal plants that have potential against SARS-CoV-2 were measured by the binding energy value, molecular binding was carried out on 7 mutant proteins from 3CLpro PDB ID: 6M2N using AutoDockTools software, then the results will be compared with the binding affinity value of the 3CLpro wild type protein. Results: The results of the molecular docking showed that the 3CLpro mutant from SARS-CoV-2 experienced a significant increase in binding energy. The highest increase in the 3CLpro mutant with kikkanol E was found in mutant number 266. Meanwhile, in the 3CLpro mutant with Z-3-(2,4,5-trimethoxyphenyl)-2-propenal it was in mutant number 220 and decreased binding energy in mutant number 75 The visualization results showed that the 3CLpro mutant underwent a change in interaction when compared with the wild type protein of 3CLpro. Conclusion: the affinity of kikkanol E and Z-3-(2,4,5-trimethoxyphenyl)-2-propenal for 3CLpro has changed a lot, marked by a significant increase in binding energy value and a decrease in binding energy seen in Z-3-(2) ,4,5-trimethoxyphenyl)-2-propenal against mutant number 75 3CLpro compared to the natural 3WL ligand of 3CLpro 6M2N resulting in many changes in the interaction between the ligand and the mutant protein

Dosen Pembimbing: DJALIL, ASMIYENTI DJALIASRIN and FITRIYANI, FITRIYANI | nidn0022057401, nidn0604058902
Item Type: Thesis (S1)
Uncontrolled Keywords: SARS-CoV-2, kikkanol E, Z-3-(2,4,5-trimethoxyphenyl)-2-propenal, 3CLpro, 6M2N
Subjects: R Medicine > RS Pharmacy and materia medica
Divisions: Fakultas Farmasi > Farmasi S1
Depositing User: Iin Hayuningtyas
Date Deposited: 20 Feb 2024 06:36
Last Modified: 20 Feb 2024 06:36
URI: http://repository.ump.ac.id/id/eprint/16402

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