Abstract

DESIGN, SYNTHESIS AND DETERMINATION OF IN-SILICO ANTIBACTERIAL ACTIVITY OF VARIOUS DERIVATIVES OF PHENYL BENZOATE

Dipankar Ghosh*, Aminul Islam, Md. Hussain and Md. Feroj Khan

.

Abstract

The emergence of antibiotic-resistant bacteria necessitates the development of novel antibacterial agents. Phenyl benzoate is a white amorphous powder and it is used as a preservative. This study focuses on the design, synthesis, and in-silico evaluation of the antibacterial activity of different derivatives of phenyl benzoate. The design phase involved computational modeling and molecular docking studies to explore the structure-activity relationship of phenyl benzoate derivatives. Using established software tools, modifications were made to specific functional groups to create a library of derivatives. The synthetic routes employed were optimized for the synthesis of these compounds, ensuring high purity and yield. Following synthesis, the compounds were characterized using various spectroscopic techniques. Fourier Transform Infrared (FT-IR) spectroscopy was utilized to examine the functional groups and confirm the presence of desired chemical bonds. Carbon Nuclear Magnetic Resonance (13C-NMR) spectroscopy was employed to analyze the chemical environments of Carbon atoms, aiding in structural elucidation. Additionally, techniques such as Mass Spectrometry (MS) and Ultraviolet-Visible (UV-Vis) spectroscopy were employed to determine molecular weight and assess the presence of conjugated systems, respectively. The synthesized compounds were subjected to in-silico antibacterial activity evaluation through molecular docking simulations against clinically relevant bacterial targets. The binding affinities, interaction energies, and potential binding sites were investigated to assess the potential of the derivatives as antibacterial agents. The results of the spectroscopic analysis confirmed the successful synthesis and characterization of the phenyl benzoate derivatives. The FT-IR, 13C-NMR, MS, and UV-Vis spectra provided crucial information regarding the functional groups, chemical environments, molecular weight, and conjugation of the compounds. The molecular docking simulations revealed promising interactions between the derivatives and bacterial targets, suggesting potential antibacterial activity. The computational evaluation, combined with the spectroscopic characterization, provides a solid foundation for further experimental investigations and optimization of lead compounds.

Keywords: Phenyl benzoate derivatives, in-silico evaluation, antibacterial activity, spectroscopic techniques, nuclear magnetic resonance (NMR), infrared (IR) spectroscopy, mass spectrometry, molecular docking.