Molecular docking and biological activity exploration of hydrazide-based crystal structures

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Roozbahani Pardis; Akbarzadeh Ali Reza; Salehi Mehdi

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: Organic Chemistry Research Year:2024 | Volume:10 | Issue:1 Page(s): 28-39

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Title

Molecular docking and biological activity exploration of hydrazide-based crystal structures

Author(s)

Roozbahani Pardis | Akbarzadeh Ali Reza | Salehi Mehdi | Issue Writer Certificate

Keywords

Hydrazide derivatives

PASS algorithm

Molecular docking study

Abstract

PASS is used as a powerful tool to predict the biological activity spectrum of compounds for new drug discovery. However, PASS potential is still underestimated when predicting the biological activity spectrum of natural products. Therefore, in the present work, some crystal structures of Schiff bases derived from hydrazide were collected and biological properties of these compounds including antibacterial, antimycobacterial, anti-helicobacter pylori, and antiviral (picornavirus) properties were investigated by this software. PASS can also be used to predict side effects in the studied chemical compounds. PASS analysis showed that these compounds had antimycobacterial property with improved inhibitory power. The molecular docking of the studied compounds was also performed to determine the binding affinity and predict the intermolecular interactions of the molecules in the target protein (PDB: 2BM7). Molecular docking studies showed significant binding of the ligand with the selected target.

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