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Virtual Screening of Henna Compounds Library for Discovery of New Leads against Human Thymidine Phosphorylase, an Overexpressed Factor of Hand-Foot Syndrome

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Background: Capecitabine is one of the most effective and successful drugs for the treatment of uterine and colorectal cancer which has been limited in use due to occurrence of handfoot syndrome (HFS). Overexpression of human thymidine phosphorylase enzyme is predicted to be one of the main causes of this syndrome. Thymidine phosphorylase enzyme is involved in many cancers and inflammatory diseases and pyrimidine nucleoside phosphorylase family is found in a variety of organisms. Results of clinical studies have shown that topical usage of henna plant (Lawsonia inermis from the family of Lythraceae) could reduce the severity of HFS.

Methods: By using in silico methods on reported compounds of henna, the present study is aimed at finding phytochemicals and chemical groups with the potential to efficiently interact with and inhibit human thymidine phosphorylase. Various compounds (825) of henna from different chemical groups (138) were virtually screened by the interface to AutoDock in YASARA Software package, against the enzyme structure obtained from X-ray crystallography and refined by homology modeling methods.

Results: By virtual screening, i.e. docking of candidate ligands into the determined active site of hTP, followed by applying the scoring function of binding affinity, 71 compounds (out of 825 compounds) were estimated to have the likelihood to bind to the protein with an interaction energy higher than 10 kcal/mol (Concerning the sign of “binding energies”, please refer to the Methods section).

Conclusion: Finally, diosmetin-3'-O-β-D-glucopyranoside (#219) and monoglycosylated naphthalene were respectively selected as the most potent phytochemicals and chemical groups. Flavonoid-like compounds with appropriate interaction energy were also considered as the most probable inhibitors. More investigations on henna compounds, are needed in order to approve their effectiveness and also to explore more anti-cancer, anti-inflammatory, anti-angiogenesis and even antibiotics.
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Keywords: Human thymidine phosphorylase inhibition; Lawsonia inermis phytochemicals; flavonoid-like compounds; hand-foot syndrome; monoglycosylated napthalene; virtual screening

Document Type: Research Article

Publication date: June 1, 2019

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  • Letters in Drug Design & Discovery publishes original letters on all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. The emphasis will be on publishing quality papers very rapidly. Letters will be processed rapidly by taking full advantage of Internet technology for both the submission and review of manuscripts. The journal is essential reading to all pharmaceutical scientists involved in research in drug design and discovery.
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