In silico screening of hepatitis C virus NS3/4A protease inhibitor(s) from Cornus officinalis and Syzygium aromaticum

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SHAKERAN ZAHRA; NOSRATI MOKHTAR; SHAKERAN ZAINAB

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Journal: Razi Journal of Medical Sciences Year:2018 | Volume:25 | Issue:167 Page(s): 69-80

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Title

In silico screening of hepatitis C virus NS3/4A protease inhibitor(s) from Cornus officinalis and Syzygium aromaticum

Author(s)

SHAKERAN ZAHRA | NOSRATI MOKHTAR | SHAKERAN ZAINAB | Issue Writer Certificate

Keywords

NS3/4A proteaseQ1

Hepatitis C virusQ2

In silicoQ2

Phytochemical compoundsQ1

Abstract

Background: The Hepatitis C virus (HCV) infection is a major global health problem and one of the common causes of mortality worldwide. Therefore, currently many studies have been focused on introducing novel and effective anti HCV agents especially plant materials. Therefore, the study was aimed to screening novel HCV protease inhibitor(s) from two medicinal plants including Cornus officinalis and Syzygium aromaticum using bioinformatics tools. Methods: For this purpose, first three dimension structures of HCV protease and dominant compounds of the plants were retrieval from Protein Data Bank (PDB) and Pubchem database respectively. In the next step, physicochemical properties and probable mutagenic and cytotoxicity effects of the phytochemicals were predicted using Swiss ADME and Toxtree software respectively. And finally, these molecules were subjected to molecular docking studies using iGemdock 2. 1 software. Results: The results indicated that any of the Phytochemical compounds have cytotoxicity and mutagenic properties. Results also showed that most studied compounds had strong and appropriate interaction with the NS3/4A enzyme especially in the protease region. Furthermore, the results indicated that six compounds including 1, 2, 6-Trigalloylglucose, Hyperoside, Isoquercitrin, Rhamnetin, Ursolic acid and Methyl salicylate have more strong interactions to key amino acids in the active site of the enzyme. Conclusion: Based on the results it can be concluded that the mentioned compounds can be good candidates for in vitro and in vivo studies as novel anti-HCV agents.

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APA: Copy

SHAKERAN, ZAHRA, NOSRATI, MOKHTAR, & SHAKERAN, ZAINAB. (2018). In silico screening of hepatitis C virus NS3/4A protease inhibitor(s) from Cornus officinalis and Syzygium aromaticum. RAZI JOURNAL OF MEDICAL SCIENCES (JOURNAL OF IRAN UNIVERSITY OF MEDICAL SCIENCES), 25(167 ), 69-80. SID. https://sid.ir/paper/9915/en

Vancouver: Copy

SHAKERAN ZAHRA, NOSRATI MOKHTAR, SHAKERAN ZAINAB. In silico screening of hepatitis C virus NS3/4A protease inhibitor(s) from Cornus officinalis and Syzygium aromaticum. RAZI JOURNAL OF MEDICAL SCIENCES (JOURNAL OF IRAN UNIVERSITY OF MEDICAL SCIENCES)[Internet]. 2018;25(167 ):69-80. Available from: https://sid.ir/paper/9915/en

IEEE: Copy

ZAHRA SHAKERAN, MOKHTAR NOSRATI, and ZAINAB SHAKERAN, “In silico screening of hepatitis C virus NS3/4A protease inhibitor(s) from Cornus officinalis and Syzygium aromaticum,” RAZI JOURNAL OF MEDICAL SCIENCES (JOURNAL OF IRAN UNIVERSITY OF MEDICAL SCIENCES), vol. 25, no. 167 , pp. 69–80, 2018, [Online]. Available: https://sid.ir/paper/9915/en

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