Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90
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Joshua Oluwasegun Bamidele
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George Oche Ambrose
Abstract
HSP90 is observed as one of the copious molecular chaperones that play a key role in mediating appropriate folding, maturation, and firmness of many client proteins in cells. The expression rate of HSP90 in cancer cells is at a level of 2- to 10-fold higher than the 1- to 2-fold of its unstressed and healthy ones. To combat this, several inhibitors to HSP90 protein have been studied (such as geldanamycin and its derivative 17-AAG and 17-DMAG) and have shown some primary side effects including plague, nausea, vomiting, and liver toxicity, hence the search for the best-in-class inhibitor for this protein through in silico. This study is aimed at analyzing the inhibitory potency of oxypeucedanin-a furocoumarin derivations, which have been reported to have antipoliferative activity in human prostrate carcinoma DN145 cells, and three other drug candidates retrieved from the literature via computational docking studies. The results showed oxypeucedanin as the compound with the highest binding energy of −9.2 kcal/mol. The molecular docking study was carried out using PyRx, Auto Dock Vina option, and the target was validated to confirm the proper target and the docking procedure employed for this study.
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Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: None declared.
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Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
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Articles in the same Issue
- Frontmatter
- Reviews
- Comparative studies of excited state intramolecular proton transfer (ESIPT) and azo-hydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study
- The application of the natural killer cells, macrophages and dendritic cells in treating various types of cancer
- Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90
- Modeling and assessment of the transfer effectiveness in integrated bioreactor with membrane separation
- Modelling of enzyme kinetics: cellulose enzymatic hydrolysis case
- Synthesis, characterization and computational studies of 1,3-bis[( E)-furan-2-yl)methylene]urea and 1,3-bis[( E)-furan-2-yl)methylene]thiourea
Articles in the same Issue
- Frontmatter
- Reviews
- Comparative studies of excited state intramolecular proton transfer (ESIPT) and azo-hydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study
- The application of the natural killer cells, macrophages and dendritic cells in treating various types of cancer
- Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90
- Modeling and assessment of the transfer effectiveness in integrated bioreactor with membrane separation
- Modelling of enzyme kinetics: cellulose enzymatic hydrolysis case
- Synthesis, characterization and computational studies of 1,3-bis[( E)-furan-2-yl)methylene]urea and 1,3-bis[( E)-furan-2-yl)methylene]thiourea
