IN-SILICO ANALYSIS OF GALLIC ACID DERIVATIVES FOR IDENTIFICATION OF NOVEL ALANINE RACEMASE INHIBITORSAbstract
Background: In drug design development, Alanine racemase grabbed researchers’ attention as it is a potential target for many antimicrobial agents due to its imperative role in bacterial cell wall synthesis. The irresponsible binge eating of antibiotics leads to drug resistance is a key issue of concern for the researchers. The development of multidrug resistance, responsible for causing immense human suffering, demands a renewed attempt to be made to seek antibacterial agents effective against pathogenic bacteria resistant to current antibiotics. This highlights the urgent need for a new and improved antibacterial agent with a new mode of action for use in clinical practice. Method: In the present work, gallic acid derivatives were designed and docked against the active site of the enzyme Alanine racemase (PDB code: 1SFT) using Schrodinger maestro module. Ligands with highest dock score were selected and subjected to ADMET analysis with the help of Qikprop module to study the pharmacokinetic profile of the drug candidate. Result and Conclusion: Based upon computational analysis, compounds (8, 11, 7, 9 and 6) were identified as potential ligands against the binding pockets of Alanine racemase and appeared to be the most promising leads for future drug discovery. ADMET calculation of these compounds falls within the bounds of the satisfactory range without any considerable violation of Lipinski’s rule of five. This enables us to infer that these compounds appeared to be the most potential leads that can be investigated as new drug candidates with the improved therapeutic index for further drug design and development.
P. Rathee, S. Saini and A. Khatkar *
Department of Pharmaceutical Sciences, M. D. University, Rohtak, Haryana, India.
30 October 2022
28 November 2022
30 November 2022
01 February 2023