Antibiotic resistance is not only a global public health threat but also a huge economic burden
to our society that urgently needs to be addressed by improved antibiotics and continuing development
of novel molecules to treat resistant bacterial infections. Nowadays combination therapies offer a competent
approach to counteract antibiotic resistance in bacteria. Better knowledge of mechanisms of antibiotic
resistance has lead to the finding of new alternatives to antibiotic therapy. Hence, in this article,
we report a novel series of indoline derivatives and their computational study as potent antimicrobials.
The present study investigates the indoline based derived library interaction with DNA gyrase B enzyme
to be used as a potential antimicrobial drug. Computational approaches were employed to carry out the
molecular interactions and pharmacological studies. In this study, we have compared indoline with its
derivatives and have found that compound 13 (1m) resulted in the strong binding with the highest score
(-9.02 kcal/mol) in the designed library where indoline showed (-6.43 kcal/mol). Furthermore, molecular
dynamics simulation run also confirmed the strongest interaction of a compound and target protein with
less RMSD and RMSF deviation of the complex. Notably, the compound was also found to possess the
good pharmacological properties and pharmacokinetic properties.
Keywords: Indoline derivatives, Molecular docking, Molecular dynamics simulation, Pharmacological evaluation, Chemoinformatic,
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