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3 weeks |
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ACTA Pharmaceutica Sciencia
2026 , Vol 64 , Num 3
In silico design of ester lipophilic pyrazoline against DNA gyrase as an antibacterial candidate
1 University of Nusa Cendana, Faculty of Science and Engineering, Department of Chemistry, Kupang, Indonesia2 University of Nusa Cendana, Faculty of Agriculture, Agrotechnology Study Program, Kupang, Indonesia
3 University of Nusa Cendana, Faculty of Science and Engineering, Department of Mechanical Engineering Department, Kupang, Indonesia
4 Health Polytechnic of Kupang, Department of Pharmacy, Kupang, Indonesia
DOI : 10.23893/1307-2080.APS64025 Viewed : 1008 - Downloaded : 531 The irrational use of antibiotics is known to contribute to decreased effectiveness and therapeutic efficacy, ultimately leading to antimicrobial resistance. The discovery of new antibacterial agents through in silico modification of the pyrazoline structure is one strategic approach to address this issue. In this study, an acyl group was introduced into the pyrazoline structure to enhance the balance of polarity. The acyl moieties used for this modification were derived from saturated and unsaturated fatty acids. A total of seven lipophilic pyrazoline derivatives (C1?C7) were docked into the DNA gyrase, a DNA topoisomerase involved in DNA replication. The complex stability was evaluated using molecular dynamics simulations. The results showed that compounds C1, C3, and C5 exhibited high binding affinities, with binding energies of -32.64, -31.38, and -30.54 kJ/mol, respectively. Analysis of the chemical interactions indicated that the pyrazoline ring plays a key role in establishing hydrophilic interactions with the catalytic residue Asp73, while the acyl group derived from saturated fatty acids contributes to hydrophobic interactions within the binding site. The C3?DNA gyrase complex demonstrated the highest stability compared to the other complexes. Therefore, compound C3 is suggested as a promising antibacterial candidate for future synthesis and in vitro validation. Keywords : antimicrobial, fatty acid, molecular docking, molecular dynamics, DNA topoisomerase