Insilico Docking Analysis of Some Novel Quinazoline Derivatives as Potent Antimicrobial Agent

Quinazoline Heterocyclic compounds Antimicrobial, Docking simulation



Heterocyclic compounds have been utilised as therapeutic agents in the field of study for a significant period. The Quinazoline heterocyclic nucleus is a highly important class for the development of novel drugs. Molecular docking is a technique used in Computer Aided Drug Designing to examine the interaction between a ligand and a protein. The primary objective of this study is to conduct an initial screening using SAR studies, OSIRIS molecular property explorer, PASS Prediction Activity spectra, and Rule of Five. The aim is to assess the potential activity of the proposed quinazoline compounds as anti-microbial agents through Docking studies with Escherichia coli strain (PDB ID 1AB4) using the docking tool PyRX Vina wizard. The compound 4c is named (E)-3-(4-hydroxybenzylideneamino)-6-bromo. The compound is named as 2-methyl quinazolin-4(3H). The binding energy of -one was notably higher at -7.1 kcal/Mol compared to the reference (ciprofloxacin at -9.2 Kcal/mol), and it also had the lowest RMSD value. Compound 4c exhibited Vander Waals' interactions with the amino acids Asp, Tyr, Phe, and Ala.


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