PJB-2023-90
In silico prediction of drug based potential inhibitors against coat protein of tobacco ringspot virus
Muhammad Naveed Shahid, Saif Ullah, Adil Jamal, Naila Mukhtar and Sana Khalid
Abstract
Tobacco Ring Spot Virus (TRSV) is a highly damaging virus that affects a variety of crops. The viral pathogen is difficult to control since it is spread by a variety of vectors Viz., aphids, whiteflies, treehoppers and grasshoppers etc. The infectious nature of TRSV is due to its coat protein (CP), which helps to protect the virus genome against chemicals. As a result, it is necessary to break its CP to control the viral disease. The CP is conserved and plays a very significant role in the formation of the viral capsid. Moreover, vector specificity is also determined by CP. Virtual screening is the most accurate method to predict inhibitors for active site residues in CP. For active site prediction on CP, we used many servers, including SOMPA, ConSurf, ConCavity, SWISS-MODEL, PHYRE2, 3-D refinement, MTI Open Screen, PyRx, and ProSA COACH. Furthermore drugs that are suitable for these active sites were identified after active site prediction. Twenty drugs, each with a unique ZINC ID number, were identified. After assessing their ADMET characteristics and carcinogenicity, suitable drugs were chosen. One of the twenty most favorable drugs for TRSV is ZINC ID-597691, which has the best ADMET characteristics and carcinogenic value. In this study, we identified a drug with ZINC ID-597691 as the most effective treatment for TRSV-related infections that has risen
To Cite this article:
Shahid, M.N., S. Ullah, A. Jamal, N. Mukhtar and S. Khalid. 2024. In silico prediction of drug based potential inhibitors against coat protein of tobacco ringspot virus. Pak. J. Bot., 56(5): DOI: http://dx.doi.org/10.30848/PJB2024-5(9)
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