Molecular Docking Studies of Compounds Containing Acyl Groups are Conducted to Investigate Antiviral Activity within the Framework of Drug Repurposing

Thomas Kurian*

Government Medical College, India.

*Corresponding Author: Thomas Kurian, Associate Professor at the College of Pharmacy, Government Medical College, Alappuzha, Kerala, India.

DOI: 10.64258/3069-7557.2025.103004

Submission Date: June 15, 2025

Published Date: June 24, 2025

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Abstract

Ten chemical compounds, including existing drugs with acyl groups, were tested in silico using PyRX docking and MZ DOCK. The ligands were docked onto the receptor associated with the retroviral disease; HIV-1 protease mutant bound to Indinavir. Indinavir served as the standard drug for method validation. The promising candidates selected for further studies included 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(5-chloro-2- methoxyphenyl)benzamide (-8.6 PyRX, -9.7 MZ dock), melatonina (-7.9 PyRX, -7.9 MZ dock), 1-[(E)-[5-(4- nitrophenyl)furan-2-ylmethylidene amino imidazolidine-2,4-dione] (-9.0 PyRX, -8.3 MZ dock), 5-[(2- chlorophenyl)methylidene]-3-phenylimidazolidine-2,4-dione (-7.6 PyRX, -7.8 MZ dock), and simvastatin (-9.1 PyRX, -8.9 MZ dock), based on a comparison to Indinavir (-10.5 PyRX, -10.9 MZ dock). The Swiss-ADME parameters were deemed satisfactory, and the Lipinski rule was followed. Acyl compounds have been widely used in drug development for viral diseases. Further pharmacological, structure-activity relationship (SAR), and synthetic studies are essential to clarify their therapeutic potential and confirm their effectiveness in combating retroviral diseases, thereby advancing the search for life-saving treatments in medicinal chemistry

Keywords

Antiviral, PyRX, Acyl, MZ Dock, Validation

Citation

Thomas Kurian (2025) Molecular Docking Studies of Compounds Containing Acyl Groups are Conducted to Investigate Antiviral Activity within the Framework of Drug Repurposing. Ann Biotech & Biomed Sci 1(1): 1-7.