In silico analysis of potential inhibitors against cysteine protease S273R (pS273R) of the African swine fever virus

Date

1-2022

Degree

Bachelor of Science in Agricultural Chemistry

Adviser/Committee Chair

Amelia B. Hizon-Fradejas

Committee Member

Amado A. Angeles, Cherry Mae T. Ravidas

Restrictions

Restricted: Not available to the general public and to those bound by the confidentiality agreement. Access is available only after consultation with author/thesis adviser.

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Abstract

The purpose of this study was to analyze the inhibitory action of E-64, leupeptin, MG132, andrographolide, casticin, and quercetin to cysteine protease S273R of the African swine fever virus by computational docking studies. The structure of the molecular target cysteine protease S273R was generated by homology modeling with a protein sequence (GenBank Accession number: QST87193.1) and a template of the crystal structure of the ASFV pS273R (PDB ID: 6LJB_A) obtained from the PDB database. E-64, which was found to exhibit inhibitory activity against the ASFV pS237R through molecular docking and in vitro enzyme activity inhibition assays, was taken as the standard for analysis. Computational docking analysis was performed by AutoDock Vina based on scoring functions. Andrographolide and quercetin showed favorable binding interactions and a binding affinity of -5.8 kcal/mol and -6.2 kcal/mol, respectively, as compared to the standard (-6.5 kcal/mol). The results indicated that andrographolide and quercetin could be potential drugs to treat the African swine fever.

Language

English

LC Subject

African swine fever, African swine fever virus, Drug development, Agricultural Chemistry Institute of Chemistry

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

LG 993.5 2022 A13 A73

Document Type

Thesis

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